|
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
1001
1002
1003
1004
1005
1006
1007
1008
1009
1010
1011
1012
1013
1014
1015
1016
1017
1018
1019
1020
1021
1022
1023
1024
1025
1026
1027
1028
1029
1030
1031
1032
1033
1034
1035
1036
1037
1038
1039
1040
1041
1042
1043
1044
1045
1046
1047
1048
1049
1050
1051
1052
1053
1054
1055
1056
1057
1058
1059
1060
1061
1062
1063
1064
1065
1066
1067
1068
1069
1070
1071
1072
1073
1074
1075
1076
1077
1078
1079
1080
1081
1082
1083
1084
1085
1086
1087
1088
1089
1090
1091
1092
1093
1094
1095
1096
1097
1098
1099
1100
1101
1102
1103
1104
1105
1106
1107
1108
1109
1110
1111
1112
1113
1114
1115
1116
1117
1118
1119
1120
1121
1122
1123
1124
1125
1126
1127
1128
1129
1130
1131
1132
1133
1134
1135
1136
1137
1138
1139
1140
1141
1142
1143
1144
1145
1146
1147
1148
1149
1150
1151
1152
1153
1154
1155
1156
1157
1158
1159
1160
1161
1162
1163
1164
1165
1166
1167
1168
1169
1170
1171
1172
1173
1174
1175
1176
1177
1178
1179
1180
1181
1182
1183
1184
1185
1186
1187
1188
1189
1190
1191
1192
1193
1194
1195
1196
1197
1198
1199
1200
1201
1202
1203
1204
1205
1206
1207
1208
1209
1210
1211
1212
1213
1214
1215
1216
1217
1218
1219
1220
1221
1222
1223
1224
1225
1226
1227
1228
1229
1230
1231
1232
1233
1234
1235
1236
1237
1238
1239
1240
1241
1242
1243
1244
1245
1246
1247
1248
1249
1250
1251
1252
1253
1254
1255
1256
1257
1258
1259
1260
1261
1262
1263
1264
1265
1266
1267
1268
1269
1270
1271
1272
1273
1274
1275
1276
1277
1278
1279
1280
1281
1282
1283
1284
1285
1286
1287
1288
1289
1290
1291
1292
1293
1294
1295
1296
1297
1298
1299
1300
1301
1302
1303
1304
1305
1306
1307
1308
1309
1310
1311
1312
1313
1314
1315
1316
1317
1318
1319
1320
1321
1322
1323
1324
1325
1326
1327
1328
1329
1330
1331
1332
1333
1334
1335
1336
1337
1338
1339
1340
1341
1342
1343
1344
1345
1346
1347
1348
1349
1350
1351
1352
1353
1354
1355
1356
1357
1358
1359
1360
1361
1362
1363
1364
1365
1366
1367
1368
1369
1370
1371
1372
1373
1374
1375
1376
1377
1378
1379
1380
1381
1382
1383
1384
1385
1386
1387
1388
1389
1390
1391
1392
1393
1394
1395
1396
1397
1398
1399
1400
1401
1402
1403
1404
1405
1406
1407
1408
1409
1410
1411
1412
1413
1414
1415
1416
1417
1418
1419
1420
1421
1422
1423
1424
1425
1426
1427
1428
1429
1430
1431
1432
1433
1434
1435
1436
1437
1438
1439
1440
1441
1442
1443
1444
1445
1446
1447
1448
1449
1450
1451
1452
1453
1454
1455
1456
1457
1458
1459
1460
1461
1462
1463
1464
1465
1466
1467
1468
1469
1470
1471
1472
1473
1474
1475
1476
1477
1478
1479
1480
1481
1482
1483
1484
1485
1486
1487
1488
1489
1490
1491
1492
1493
1494
1495
1496
1497
1498
1499
1500
1501
1502
1503
1504
1505
1506
1507
1508
1509
1510
1511
1512
1513
1514
1515
1516
1517
1518
1519
1520
1521
1522
1523
1524
1525
1526
1527
1528
1529
1530
1531
1532
1533
1534
1535
1536
1537
1538
1539
1540
1541
1542
1543
1544
1545
1546
1547
1548
1549
1550
1551
1552
1553
1554
1555
1556
1557
1558
1559
1560
1561
1562
1563
1564
1565
1566
1567
1568
1569
1570
1571
1572
1573
1574
1575
1576
1577
1578
1579
1580
1581
1582
1583
1584
1585
1586
1587
1588
1589
1590
1591
1592
1593
1594
1595
1596
1597
1598
1599
1600
1601
1602
1603
1604
1605
1606
1607
1608
1609
1610
1611
1612
1613
1614
1615
1616
1617
1618
1619
1620
1621
1622
1623
1624
1625
1626
1627
1628
1629
1630
1631
1632
1633
1634
1635
1636
1637
1638
1639
1640
1641
1642
1643
1644
1645
1646
1647
1648
1649
1650
1651
1652
1653
1654
1655
1656
1657
1658
1659
1660
1661
1662
1663
1664
1665
1666
1667
1668
1669
1670
1671
1672
1673
1674
1675
1676
1677
1678
1679
1680
1681
1682
1683
1684
1685
1686
1687
1688
1689
1690
1691
1692
1693
1694
1695
1696
1697
1698
1699
1700
1701
1702
1703
1704
1705
1706
1707
1708
1709
1710
1711
1712
1713
1714
1715
1716
1717
1718
1719
1720
1721
1722
1723
1724
1725
1726
1727
1728
1729
1730
1731
1732
1733
1734
1735
1736
1737
1738
1739
1740
1741
1742
1743
1744
1745
1746
1747
1748
1749
1750
1751
1752
1753
1754
1755
1756
1757
1758
1759
1760
1761
1762
1763
1764
1765
1766
1767
1768
1769
1770
1771
1772
1773
1774
1775
1776
1777
1778
1779
1780
1781
1782
1783
1784
1785
1786
1787
1788
1789
1790
1791
1792
1793
1794
1795
1796
1797
1798
1799
1800
1801
1802
1803
1804
1805
1806
1807
1808
1809
1810
1811
1812
1813
1814
1815
1816
1817
1818
1819
1820
1821
1822
1823
1824
1825
1826
1827
1828
1829
1830
1831
1832
1833
1834
1835
1836
1837
1838
1839
1840
1841
1842
1843
1844
1845
1846
1847
1848
1849
1850
1851
1852
1853
1854
1855
1856
1857
1858
1859
1860
1861
1862
1863
1864
1865
1866
1867
1868
1869
1870
1871
1872
1873
1874
1875
1876
1877
1878
1879
1880
1881
1882
1883
1884
1885
1886
1887
1888
1889
1890
1891
1892
1893
1894
1895
1896
1897
1898
1899
1900
1901
1902
1903
1904
1905
1906
1907
1908
1909
1910
1911
1912
1913
1914
1915
1916
1917
1918
1919
1920
1921
1922
1923
1924
1925
1926
1927
1928
1929
1930
1931
1932
1933
1934
1935
1936
1937
1938
1939
1940
1941
1942
1943
1944
1945
1946
1947
1948
1949
1950
1951
1952
1953
1954
1955
1956
1957
1958
1959
1960
1961
1962
1963
1964
1965
1966
1967
1968
1969
1970
1971
1972
1973
1974
1975
1976
1977
1978
1979
1980
1981
1982
1983
1984
1985
1986
1987
1988
1989
1990
1991
1992
1993
1994
1995
1996
1997
1998
1999
2000
2001
2002
2003
2004
2005
2006
2007
2008
2009
2010
2011
2012
2013
2014
2015
2016
2017
2018
2019
2020
2021
2022
2023
2024
2025
2026
2027
2028
2029
2030
2031
2032
2033
2034
2035
2036
2037
2038
2039
2040
2041
2042
2043
2044
2045
2046
2047
2048
2049
2050
2051
2052
2053
2054
2055
2056
2057
2058
2059
2060
2061
2062
2063
2064
2065
2066
2067
2068
2069
2070
2071
2072
2073
2074
2075
2076
2077
2078
2079
2080
2081
2082
2083
2084
2085
2086
2087
2088
2089
2090
2091
2092
2093
2094
2095
2096
2097
2098
2099
2100
2101
2102
2103
2104
2105
2106
2107
2108
2109
2110
2111
2112
2113
2114
2115
2116
2117
2118
2119
2120
2121
2122
2123
2124
2125
2126
2127
2128
2129
2130
2131
2132
2133
2134
2135
2136
2137
2138
2139
2140
2141
2142
2143
2144
2145
2146
2147
2148
2149
2150
2151
2152
2153
2154
2155
2156
2157
2158
2159
2160
2161
2162
2163
2164
2165
2166
2167
2168
2169
2170
2171
2172
2173
2174
2175
2176
2177
2178
2179
2180
2181
2182
2183
2184
2185
2186
2187
2188
2189
2190
2191
2192
2193
2194
2195
2196
2197
2198
2199
2200
2201
2202
2203
2204
2205
2206
2207
2208
2209
2210
2211
2212
2213
2214
2215
2216
2217
2218
2219
2220
2221
2222
2223
2224
2225
2226
2227
2228
2229
2230
2231
2232
2233
2234
2235
2236
2237
2238
2239
2240
2241
2242
2243
2244
2245
2246
2247
2248
2249
2250
2251
2252
2253
2254
2255
2256
2257
2258
2259
2260
2261
2262
2263
2264
2265
2266
2267
2268
2269
2270
2271
2272
2273
2274
2275
2276
2277
2278
2279
2280
2281
2282
2283
2284
2285
2286
2287
2288
2289
2290
2291
2292
2293
2294
2295
2296
2297
2298
2299
2300
2301
2302
2303
2304
2305
2306
2307
2308
2309
2310
2311
2312
2313
2314
2315
2316
2317
2318
2319
2320
2321
2322
2323
2324
2325
2326
2327
2328
2329
2330
2331
2332
2333
2334
2335
2336
2337
2338
2339
2340
2341
2342
2343
2344
2345
2346
2347
2348
2349
2350
2351
2352
2353
2354
2355
2356
2357
2358
2359
2360
2361
2362
2363
2364
2365
2366
2367
2368
2369
2370
2371
2372
2373
2374
2375
2376
2377
2378
2379
2380
2381
2382
2383
2384
2385
2386
2387
2388
2389
2390
2391
2392
2393
2394
2395
2396
2397
2398
2399
2400
2401
2402
2403
2404
2405
2406
2407
2408
2409
2410
2411
2412
2413
2414
2415
2416
2417
2418
2419
2420
2421
2422
2423
2424
2425
2426
2427
2428
2429
2430
2431
2432
2433
2434
2435
2436
2437
2438
2439
2440
2441
2442
2443
2444
2445
2446
2447
2448
2449
2450
2451
2452
2453
2454
2455
2456
2457
2458
2459
2460
2461
2462
2463
2464
2465
2466
2467
2468
2469
2470
2471
2472
2473
2474
2475
2476
2477
2478
2479
2480
2481
2482
2483
2484
2485
2486
2487
2488
2489
2490
2491
2492
2493
2494
2495
2496
2497
2498
2499
2500
2501
2502
2503
2504
2505
2506
2507
2508
2509
2510
2511
2512
2513
2514
2515
2516
2517
2518
2519
2520
2521
2522
2523
2524
2525
2526
2527
2528
2529
2530
2531
2532
2533
2534
2535
2536
2537
2538
2539
2540
2541
2542
2543
2544
2545
2546
2547
2548
2549
2550
2551
2552
2553
2554
2555
2556
2557
2558
2559
2560
2561
2562
2563
2564
2565
2566
2567
2568
2569
2570
2571
2572
2573
2574
2575
2576
2577
2578
2579
2580
2581
2582
2583
2584
2585
2586
2587
2588
2589
2590
2591
2592
2593
2594
2595
2596
2597
2598
2599
2600
2601
2602
2603
2604
2605
2606
2607
2608
2609
2610
2611
2612
2613
2614
2615
2616
2617
2618
2619
2620
2621
2622
2623
2624
2625
2626
2627
2628
2629
2630
2631
2632
2633
2634
2635
2636
2637
2638
2639
2640
2641
2642
2643
2644
2645
2646
2647
2648
2649
2650
2651
2652
2653
2654
2655
2656
2657
2658
2659
2660
2661
2662
2663
2664
2665
2666
2667
2668
2669
2670
2671
2672
2673
2674
2675
2676
2677
2678
2679
2680
2681
2682
2683
2684
2685
2686
2687
2688
2689
2690
2691
2692
2693
2694
2695
2696
2697
2698
2699
2700
2701
2702
2703
2704
2705
2706
2707
2708
2709
2710
2711
2712
2713
2714
2715
2716
2717
2718
2719
2720
2721
2722
2723
2724
2725
2726
2727
2728
2729
2730
2731
2732
2733
2734
2735
2736
2737
2738
2739
2740
2741
2742
2743
2744
2745
2746
2747
2748
2749
2750
2751
2752
2753
2754
2755
2756
2757
2758
2759
2760
2761
2762
2763
2764
2765
2766
2767
2768
2769
2770
2771
2772
2773
2774
2775
2776
2777
2778
2779
2780
2781
2782
2783
2784
2785
2786
2787
2788
2789
2790
2791
2792
2793
2794
2795
2796
2797
2798
2799
2800
2801
2802
2803
2804
2805
2806
2807
2808
2809
2810
2811
2812
2813
2814
2815
2816
2817
2818
2819
2820
2821
2822
2823
|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 06:56:52
- | Executable path: sander
- | Working directory: /home/sebastian/SBG-master/all/15-R3
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACPRO-R3.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACPRO-R3.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACPRO-R3.dmd.1.traj
- |MDINFO: mdinfo
- | MTMD: mtmd
- |INPDIP: inpdip
- |RSTDIP: rstdip
- |INPTRA: inptraj
- Here is the input file:
- 35 prod
- &cntrl
- imin=0,ntb=0,cut=999,tempi=303.0, temp0=303.0,
- ntt=3,nstlim=1000000,ntpr=5000,ntwx=5000,
- gamma_ln=1.0,ntc=2,ntf=2,dt=0.002,
- &end
- --------------------------------------------------------------------------------
- 1. RESOURCE USE:
- --------------------------------------------------------------------------------
- | Flags:
- | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
- | *** cutoff > system size, list only builds once
- |Largest sphere to fit in unit cell has radius = 32.277
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 06:56:50
- NATOM = 37 NTYPES = 8 NBONH = 19 MBONA = 18
- NTHETH = 44 MTHETA = 25 NPHIH = 72 MPHIA = 60
- NHPARM = 0 NPARM = 0 NNB = 200 NRES = 3
- NBONA = 18 NTHETA = 25 NPHIA = 60 NUMBND = 15
- NUMANG = 32 NPTRA = 27 NATYP = 11 NPHB = 0
- IFBOX = 0 NMXRS = 15 IFCAP = 0 NEXTRA = 0
- NCOPY = 0
- | Memory Use Allocated
- | Real 506083
- | Hollerith 116
- | Integer 27481
- | Max Pairs 666
- | nblistReal 444
- | nblist Int 1012898
- | Total 8024 kbytes
- | Note: 1-4 EEL scale factors are being read from the topology file.
- | Note: 1-4 VDW scale factors are being read from the topology file.
- | Duplicated 0 dihedrals
- | Duplicated 0 dihedrals
- --------------------------------------------------------------------------------
- 2. CONTROL DATA FOR THE RUN
- --------------------------------------------------------------------------------
- NALA
- General flags:
- imin = 0, nmropt = 0
- Nature and format of input:
- ntx = 1, irest = 0, ntrx = 1
- Nature and format of output:
- ntxo = 2, ntpr = 5000, ntrx = 1, ntwr = 1000000
- iwrap = 0, ntwx = 5000, ntwv = 0, ntwe = 0
- ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
- Potential function:
- ntf = 2, ntb = 0, igb = 0, nsnb = 25
- ipol = 0, gbsa = 0, iesp = 0
- dielc = 1.00000, cut = 999.00000, intdiel = 1.00000
- Frozen or restrained atoms:
- ibelly = 0, ntr = 0
- Molecular dynamics:
- nstlim = 1000000, nscm = 1000, nrespa = 1
- t = 0.00000, dt = 0.00200, vlimit = 20.00000
- Langevin dynamics temperature regulation:
- ig = 71277
- temp0 = 303.00000, tempi = 303.00000, gamma_ln= 1.00000
- SHAKE:
- ntc = 2, jfastw = 0
- tol = 0.00001
- | INFO: Old style inpcrd file read
- --------------------------------------------------------------------------------
- 3. ATOMIC COORDINATES AND VELOCITIES
- --------------------------------------------------------------------------------
- NALA
- begin time read from input coords = 0.000 ps
- Number of triangulated 3-point waters found: 0
- Sum of charges from parm topology file = -0.00000000
- Forcing neutrality...
- --------------------------------------------------------------------------------
- 4. RESULTS
- --------------------------------------------------------------------------------
- | # of SOLUTE degrees of freedom (RNDFP): 92.
- | # of SOLVENT degrees of freedom (RNDFS): 0.
- | NDFMIN = 92. NUM_NOSHAKE = 0 CORRECTED RNDFP = 92.
- | TOTAL # of degrees of freedom (RNDF) = 92.
- ---------------------------------------------------
- eedmeth=4: Setting switch to one everywhere
- ---------------------------------------------------
- | Local SIZE OF NONBOND LIST = 467
- | TOTAL SIZE OF NONBOND LIST = 467
- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 369.94 PRESS = 0.0
- Etot = 26.0141 EKtot = 33.8162 EPtot = -7.8021
- BOND = 0.7648 ANGLE = 6.6361 DIHED = 22.6170
- 1-4 NB = 7.5465 1-4 EEL = 191.7938 VDWAALS = -4.5415
- EELEC = -232.6189 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.876647 -0.168208 -2.413953
- | RE_POSITION Moving by 0.234071 -1.776396 1.116906
- | RE_POSITION Moving by 1.236689 -0.210842 -0.385888
- | RE_POSITION Moving by -0.999363 1.779041 -1.267601
- | RE_POSITION Moving by -0.699779 -1.053986 -2.726043
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 339.07 PRESS = 0.0
- Etot = -22.7204 EKtot = 30.9944 EPtot = -53.7148
- BOND = 5.9871 ANGLE = 27.3250 DIHED = 25.5375
- 1-4 NB = 4.4871 1-4 EEL = 184.4285 VDWAALS = 2.5646
- EELEC = -304.0445 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.147129 -1.449250 -2.632364
- | RE_POSITION Moving by 1.460855 -0.800991 0.690568
- | RE_POSITION Moving by 1.180022 1.507949 0.702115
- | RE_POSITION Moving by -1.832604 -2.371570 -0.402336
- | RE_POSITION Moving by -1.038767 -1.887951 -2.503464
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 314.33 PRESS = 0.0
- Etot = -24.1907 EKtot = 28.7328 EPtot = -52.9235
- BOND = 7.5875 ANGLE = 22.9711 DIHED = 27.8110
- 1-4 NB = 4.7051 1-4 EEL = 180.0189 VDWAALS = 3.8482
- EELEC = -299.8652 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.806342 -0.386748 -0.057462
- | RE_POSITION Moving by -0.234611 0.112429 -0.062608
- | RE_POSITION Moving by 0.945295 -0.120399 0.258969
- | RE_POSITION Moving by -0.199826 1.754406 0.177546
- | RE_POSITION Moving by 1.141589 3.970039 -0.100331
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 306.10 PRESS = 0.0
- Etot = -27.3282 EKtot = 27.9807 EPtot = -55.3089
- BOND = 3.2680 ANGLE = 27.2390 DIHED = 28.5086
- 1-4 NB = 5.1725 1-4 EEL = 183.2668 VDWAALS = 4.0623
- EELEC = -306.8261 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.866529 2.442626 -1.984852
- | RE_POSITION Moving by 0.864370 -0.127388 0.637603
- | RE_POSITION Moving by 0.670359 1.559074 -0.780347
- | RE_POSITION Moving by 0.268905 2.095034 -2.774125
- | RE_POSITION Moving by -0.535455 0.152622 -2.849683
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 347.66 PRESS = 0.0
- Etot = -22.5330 EKtot = 31.7795 EPtot = -54.3125
- BOND = 5.6435 ANGLE = 23.4096 DIHED = 28.2192
- 1-4 NB = 4.9667 1-4 EEL = 187.9606 VDWAALS = 2.8498
- EELEC = -307.3619 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.783604 1.135159 1.499763
- | RE_POSITION Moving by -0.396593 0.203823 -0.191487
- | RE_POSITION Moving by 0.755836 1.075708 -1.480347
- | RE_POSITION Moving by 0.857624 1.055568 1.693785
- | RE_POSITION Moving by 0.979331 1.532715 0.084755
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 357.30 PRESS = 0.0
- Etot = -18.8591 EKtot = 32.6607 EPtot = -51.5198
- BOND = 5.6163 ANGLE = 22.1624 DIHED = 28.0889
- 1-4 NB = 5.8251 1-4 EEL = 185.0788 VDWAALS = 7.5166
- EELEC = -305.8079 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.061887 -0.639126 1.148123
- | RE_POSITION Moving by 0.931399 -0.301799 0.280234
- | RE_POSITION Moving by 0.306615 -1.399468 0.704672
- | RE_POSITION Moving by 1.165282 0.033733 0.360868
- | RE_POSITION Moving by 2.513731 1.400257 -4.125043
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 404.29 PRESS = 0.0
- Etot = -9.1752 EKtot = 36.9563 EPtot = -46.1315
- BOND = 12.0554 ANGLE = 23.4194 DIHED = 25.4323
- 1-4 NB = 6.2924 1-4 EEL = 183.8890 VDWAALS = -2.0216
- EELEC = -295.1984 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.939140 3.094248 -0.250743
- | RE_POSITION Moving by 0.306245 0.179750 3.989534
- | RE_POSITION Moving by -1.630840 -1.466615 -1.301840
- | RE_POSITION Moving by 0.538193 2.865052 -0.664730
- | RE_POSITION Moving by 0.338269 -1.085799 2.819148
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 232.20 PRESS = 0.0
- Etot = -32.0059 EKtot = 21.2260 EPtot = -53.2320
- BOND = 3.5553 ANGLE = 27.5104 DIHED = 22.0999
- 1-4 NB = 6.6209 1-4 EEL = 180.5720 VDWAALS = 0.9107
- EELEC = -294.5013 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.619550 0.119460 2.177153
- | RE_POSITION Moving by 1.097305 -2.188282 -0.860709
- | RE_POSITION Moving by -1.061268 -1.044903 1.028119
- | RE_POSITION Moving by -0.336834 0.907936 0.519572
- | RE_POSITION Moving by 2.302208 0.191892 0.281763
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 306.43 PRESS = 0.0
- Etot = -27.0229 EKtot = 28.0114 EPtot = -55.0343
- BOND = 8.9246 ANGLE = 23.7215 DIHED = 24.0168
- 1-4 NB = 4.8715 1-4 EEL = 181.7426 VDWAALS = 4.3883
- EELEC = -302.6996 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.271114 1.273127 -0.384045
- | RE_POSITION Moving by 2.098091 -1.378341 2.506998
- | RE_POSITION Moving by 3.364201 -1.080786 -1.988970
- | RE_POSITION Moving by -2.769305 1.749214 1.794247
- | RE_POSITION Moving by -1.042617 -1.420594 1.562909
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 310.52 PRESS = 0.0
- Etot = -26.8982 EKtot = 28.3850 EPtot = -55.2832
- BOND = 3.5756 ANGLE = 23.5051 DIHED = 30.6089
- 1-4 NB = 5.7156 1-4 EEL = 181.3219 VDWAALS = 4.0258
- EELEC = -304.0362 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.042056 0.701511 0.941253
- | RE_POSITION Moving by 0.015131 1.361015 -0.089180
- | RE_POSITION Moving by -1.222953 -0.705912 -1.135591
- | RE_POSITION Moving by 0.734070 0.419572 2.431846
- | RE_POSITION Moving by 2.443473 0.853395 2.236047
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 269.16 PRESS = 0.0
- Etot = -27.2755 EKtot = 24.6042 EPtot = -51.8796
- BOND = 3.9727 ANGLE = 30.5254 DIHED = 28.6710
- 1-4 NB = 5.5586 1-4 EEL = 186.0845 VDWAALS = 1.2481
- EELEC = -307.9399 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.422922 1.962871 -1.148248
- | RE_POSITION Moving by -0.481815 -3.225503 -0.041081
- | RE_POSITION Moving by -1.325554 -0.802283 0.507695
- | RE_POSITION Moving by -1.631823 0.846531 3.213321
- | RE_POSITION Moving by -0.904675 1.432355 2.746377
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 309.42 PRESS = 0.0
- Etot = -25.7702 EKtot = 28.2847 EPtot = -54.0549
- BOND = 6.3171 ANGLE = 19.9065 DIHED = 23.6511
- 1-4 NB = 5.7563 1-4 EEL = 181.5427 VDWAALS = 7.5377
- EELEC = -298.7664 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.141744 -0.555797 -1.501953
- | RE_POSITION Moving by 0.212141 -1.108674 -2.523302
- | RE_POSITION Moving by 0.219781 -0.639303 0.178642
- | RE_POSITION Moving by -0.351469 1.662265 -0.326574
- | RE_POSITION Moving by 1.308771 0.971960 1.334915
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 364.66 PRESS = 0.0
- Etot = -11.8594 EKtot = 33.3336 EPtot = -45.1929
- BOND = 7.1597 ANGLE = 26.8379 DIHED = 29.3559
- 1-4 NB = 6.9745 1-4 EEL = 185.9211 VDWAALS = 4.2280
- EELEC = -305.6700 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.469172 1.253740 3.088964
- | RE_POSITION Moving by 0.572636 1.008570 -0.132261
- | RE_POSITION Moving by 1.653037 -2.799626 -0.320671
- | RE_POSITION Moving by 0.872463 -4.108816 -3.424016
- | RE_POSITION Moving by 0.398106 0.876250 -0.639609
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 275.09 PRESS = 0.0
- Etot = -25.7587 EKtot = 25.1458 EPtot = -50.9045
- BOND = 8.1596 ANGLE = 22.4835 DIHED = 30.6302
- 1-4 NB = 4.9001 1-4 EEL = 183.1086 VDWAALS = 2.5520
- EELEC = -302.7384 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.839776 1.177275 -1.728175
- | RE_POSITION Moving by -2.377733 -0.080625 -1.210436
- | RE_POSITION Moving by -3.029155 -2.171004 -2.452726
- | RE_POSITION Moving by -2.027576 -0.632366 0.346748
- | RE_POSITION Moving by -1.330405 -0.271118 -0.134032
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 355.02 PRESS = 0.0
- Etot = -18.6265 EKtot = 32.4527 EPtot = -51.0793
- BOND = 11.7240 ANGLE = 21.9345 DIHED = 27.1610
- 1-4 NB = 6.3661 1-4 EEL = 189.2612 VDWAALS = 0.8777
- EELEC = -308.4037 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.070484 -0.236034 0.439906
- | RE_POSITION Moving by -1.179265 -0.251372 -0.166707
- | RE_POSITION Moving by 0.052217 -4.336502 -0.720369
- | RE_POSITION Moving by 0.607469 -2.051450 -3.559664
- | RE_POSITION Moving by 0.132660 0.888737 -1.084056
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 236.39 PRESS = 0.0
- Etot = -36.0550 EKtot = 21.6087 EPtot = -57.6637
- BOND = 4.6727 ANGLE = 24.0501 DIHED = 23.2913
- 1-4 NB = 5.0125 1-4 EEL = 183.2826 VDWAALS = 1.3809
- EELEC = -299.3538 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.587484 0.004663 -0.783486
- | RE_POSITION Moving by 1.781294 -2.244353 1.728395
- | RE_POSITION Moving by -1.091816 -0.133116 2.782036
- | RE_POSITION Moving by 0.776421 1.732072 -0.585598
- | RE_POSITION Moving by -0.031184 2.431325 1.264859
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 271.98 PRESS = 0.0
- Etot = -27.7414 EKtot = 24.8623 EPtot = -52.6037
- BOND = 10.4261 ANGLE = 22.3644 DIHED = 23.3847
- 1-4 NB = 4.7590 1-4 EEL = 182.4504 VDWAALS = 0.0331
- EELEC = -296.0215 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.323510 2.102980 0.195543
- | RE_POSITION Moving by -1.839821 -0.386160 -0.939215
- | RE_POSITION Moving by 1.720644 0.503249 -0.619752
- | RE_POSITION Moving by 0.841689 2.115932 -0.107276
- | RE_POSITION Moving by -0.838179 0.454436 -1.334886
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 404.23 PRESS = 0.0
- Etot = -17.6024 EKtot = 36.9513 EPtot = -54.5537
- BOND = 9.3825 ANGLE = 20.8963 DIHED = 25.2861
- 1-4 NB = 4.4529 1-4 EEL = 177.6910 VDWAALS = 1.0558
- EELEC = -293.3184 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.390028 -0.175278 -1.279562
- | RE_POSITION Moving by -0.129054 -0.387546 -0.931766
- | RE_POSITION Moving by 1.162802 0.628761 0.946728
- | RE_POSITION Moving by -1.489832 0.034699 -0.700302
- | RE_POSITION Moving by 4.038111 -2.125311 0.716042
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 274.63 PRESS = 0.0
- Etot = -37.9167 EKtot = 25.1038 EPtot = -63.0205
- BOND = 7.6241 ANGLE = 14.6740 DIHED = 24.9385
- 1-4 NB = 3.5293 1-4 EEL = 182.9660 VDWAALS = -2.4244
- EELEC = -294.3278 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.134596 -0.775092 -1.749427
- | RE_POSITION Moving by -0.936950 1.826659 0.589534
- | RE_POSITION Moving by -0.819801 1.012037 1.210155
- | RE_POSITION Moving by 0.944795 1.088955 0.385559
- | RE_POSITION Moving by 1.314589 1.097271 -0.328019
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 254.09 PRESS = 0.0
- Etot = -28.5282 EKtot = 23.2267 EPtot = -51.7550
- BOND = 7.2805 ANGLE = 26.1637 DIHED = 26.1120
- 1-4 NB = 5.5328 1-4 EEL = 180.2323 VDWAALS = 2.1543
- EELEC = -299.2306 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.809906 1.611996 -0.159996
- | RE_POSITION Moving by 1.728272 2.103960 -0.312262
- | RE_POSITION Moving by -2.496514 -0.831808 -0.190776
- | RE_POSITION Moving by 0.076674 1.165534 -0.470546
- | RE_POSITION Moving by -0.641533 -2.516699 -1.547621
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 431.69 PRESS = 0.0
- Etot = -8.2314 EKtot = 39.4610 EPtot = -47.6923
- BOND = 12.3622 ANGLE = 19.3756 DIHED = 23.1169
- 1-4 NB = 4.6151 1-4 EEL = 178.8843 VDWAALS = 4.9076
- EELEC = -290.9541 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.192452 -2.066864 3.086864
- | RE_POSITION Moving by 0.338950 0.030703 -1.346016
- | RE_POSITION Moving by -3.487584 -1.321605 0.115274
- | RE_POSITION Moving by -3.933143 -1.986037 -0.392000
- | RE_POSITION Moving by -1.172482 -0.590513 -0.646338
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 273.19 PRESS = 0.0
- Etot = -25.3300 EKtot = 24.9723 EPtot = -50.3023
- BOND = 8.9499 ANGLE = 27.8372 DIHED = 24.3407
- 1-4 NB = 3.4194 1-4 EEL = 181.1275 VDWAALS = 2.9809
- EELEC = -298.9579 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.135991 -0.963974 -3.355698
- | RE_POSITION Moving by -0.069464 0.876201 -0.296701
- | RE_POSITION Moving by -1.211184 -0.441074 -0.554390
- | RE_POSITION Moving by 0.157491 1.867541 -0.058539
- | RE_POSITION Moving by 2.364159 0.096070 1.028936
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 271.83 PRESS = 0.0
- Etot = -23.1151 EKtot = 24.8484 EPtot = -47.9635
- BOND = 8.6509 ANGLE = 25.7839 DIHED = 31.0963
- 1-4 NB = 3.8465 1-4 EEL = 182.7281 VDWAALS = 2.0934
- EELEC = -302.1626 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.839047 -0.936275 0.378276
- | RE_POSITION Moving by -0.709672 1.745987 -1.466709
- | RE_POSITION Moving by -0.704971 0.906888 1.528832
- | RE_POSITION Moving by -0.264248 1.458350 -0.045754
- | RE_POSITION Moving by -0.300786 -0.057812 -0.956431
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 328.65 PRESS = 0.0
- Etot = -25.6395 EKtot = 30.0424 EPtot = -55.6820
- BOND = 8.2726 ANGLE = 20.0948 DIHED = 25.2931
- 1-4 NB = 5.7094 1-4 EEL = 178.7826 VDWAALS = 2.7916
- EELEC = -296.6260 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.364202 -1.211822 -1.720246
- | RE_POSITION Moving by 0.558493 2.054131 1.264583
- | RE_POSITION Moving by 0.133054 -1.555439 -0.540329
- | RE_POSITION Moving by 0.461460 -0.273179 0.068093
- | RE_POSITION Moving by -1.466399 -0.966924 -0.086908
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 337.09 PRESS = 0.0
- Etot = -19.8788 EKtot = 30.8134 EPtot = -50.6921
- BOND = 7.4550 ANGLE = 26.0845 DIHED = 26.6205
- 1-4 NB = 4.4611 1-4 EEL = 184.2443 VDWAALS = 9.1305
- EELEC = -308.6880 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.601062 0.921853 0.554556
- | RE_POSITION Moving by 4.310109 0.072789 -1.827551
- | RE_POSITION Moving by 2.243666 -0.044503 -1.608739
- | RE_POSITION Moving by -2.264804 1.271197 0.280278
- | RE_POSITION Moving by -0.295335 0.654162 -1.596117
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 276.05 PRESS = 0.0
- Etot = -33.4998 EKtot = 25.2337 EPtot = -58.7335
- BOND = 4.0457 ANGLE = 15.5413 DIHED = 28.4462
- 1-4 NB = 4.7592 1-4 EEL = 184.5656 VDWAALS = 1.6467
- EELEC = -297.7382 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.221479 2.373312 -0.355873
- | RE_POSITION Moving by 0.456163 -1.999229 -1.854649
- | RE_POSITION Moving by 0.493319 -2.247487 0.448250
- | RE_POSITION Moving by -0.815574 -0.139948 0.878419
- | RE_POSITION Moving by 0.069562 -0.509871 -0.039447
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 323.23 PRESS = 0.0
- Etot = -14.8898 EKtot = 29.5465 EPtot = -44.4363
- BOND = 7.7377 ANGLE = 33.0071 DIHED = 24.0876
- 1-4 NB = 6.5185 1-4 EEL = 178.2415 VDWAALS = 10.9942
- EELEC = -305.0228 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.904011 2.207558 1.021208
- | RE_POSITION Moving by -1.230792 -0.317046 2.657808
- | RE_POSITION Moving by -2.719900 0.502600 0.576514
- | RE_POSITION Moving by 2.822837 1.346863 1.840979
- | RE_POSITION Moving by 0.348813 -0.464577 0.525700
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 337.46 PRESS = 0.0
- Etot = -27.1811 EKtot = 30.8473 EPtot = -58.0284
- BOND = 7.0512 ANGLE = 19.7532 DIHED = 25.8480
- 1-4 NB = 3.5636 1-4 EEL = 181.0433 VDWAALS = 3.9734
- EELEC = -299.2611 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.386862 1.034551 0.993486
- | RE_POSITION Moving by 1.742139 -0.140951 -1.775034
- | RE_POSITION Moving by -0.420829 0.196004 0.802246
- | RE_POSITION Moving by -1.815836 0.064103 -0.049724
- | RE_POSITION Moving by -1.641522 -0.414989 0.229193
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 258.84 PRESS = 0.0
- Etot = -35.5534 EKtot = 23.6607 EPtot = -59.2141
- BOND = 2.1682 ANGLE = 26.7301 DIHED = 25.0667
- 1-4 NB = 5.4476 1-4 EEL = 185.3292 VDWAALS = 2.3121
- EELEC = -306.2679 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.179037 1.253223 -0.470290
- | RE_POSITION Moving by -1.469588 0.161775 2.347289
- | RE_POSITION Moving by -0.525548 0.070190 0.771329
- | RE_POSITION Moving by -0.913327 -1.009300 -1.833826
- | RE_POSITION Moving by -1.869810 0.735425 -0.002615
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 261.53 PRESS = 0.0
- Etot = -25.6821 EKtot = 23.9066 EPtot = -49.5887
- BOND = 6.5704 ANGLE = 22.0213 DIHED = 28.4967
- 1-4 NB = 8.1138 1-4 EEL = 183.4527 VDWAALS = 7.6337
- EELEC = -305.8774 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.364630 -1.517949 -0.339708
- | RE_POSITION Moving by 1.320870 0.133708 -0.629431
- | RE_POSITION Moving by -0.344902 -1.971419 0.583825
- | RE_POSITION Moving by -0.400880 -1.286831 -1.947802
- | RE_POSITION Moving by -0.159955 1.400853 0.744593
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 266.37 PRESS = 0.0
- Etot = -25.8721 EKtot = 24.3493 EPtot = -50.2214
- BOND = 6.1999 ANGLE = 31.1859 DIHED = 25.1347
- 1-4 NB = 5.3223 1-4 EEL = 184.1565 VDWAALS = 1.5107
- EELEC = -303.7312 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.698822 -0.800485 -0.448188
- | RE_POSITION Moving by -0.194487 -0.553161 0.624455
- | RE_POSITION Moving by -1.409381 -0.106294 0.667094
- | RE_POSITION Moving by 1.169249 1.814444 -0.467511
- | RE_POSITION Moving by 2.242476 2.583464 -2.094221
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 281.33 PRESS = 0.0
- Etot = -33.3963 EKtot = 25.7169 EPtot = -59.1132
- BOND = 5.1179 ANGLE = 20.1117 DIHED = 24.3743
- 1-4 NB = 6.4023 1-4 EEL = 185.1269 VDWAALS = 7.1174
- EELEC = -307.3636 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.707814 1.208007 -4.377038
- | RE_POSITION Moving by 0.975202 -1.723463 -0.307296
- | RE_POSITION Moving by -0.185507 -1.538280 -0.479836
- | RE_POSITION Moving by -0.102935 -0.884434 0.076503
- | RE_POSITION Moving by 2.004579 -4.023128 0.007571
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 305.18 PRESS = 0.0
- Etot = -29.2760 EKtot = 27.8964 EPtot = -57.1724
- BOND = 4.3677 ANGLE = 21.5234 DIHED = 25.9506
- 1-4 NB = 4.2706 1-4 EEL = 184.1032 VDWAALS = 3.1961
- EELEC = -300.5840 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.026406 -1.126001 -0.298296
- | RE_POSITION Moving by -1.418341 -0.321894 2.245913
- | RE_POSITION Moving by -3.526667 -2.259052 2.583022
- | RE_POSITION Moving by -3.315601 0.700343 1.140058
- | RE_POSITION Moving by -2.168193 -0.341981 -0.403692
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 305.53 PRESS = 0.0
- Etot = -23.9780 EKtot = 27.9286 EPtot = -51.9065
- BOND = 8.0393 ANGLE = 25.6422 DIHED = 22.9487
- 1-4 NB = 3.7625 1-4 EEL = 180.7111 VDWAALS = 3.1257
- EELEC = -296.1360 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.275660 -1.409232 1.224362
- | RE_POSITION Moving by 0.760747 1.556614 -0.270735
- | RE_POSITION Moving by 2.883537 -3.376471 -1.090937
- | RE_POSITION Moving by 1.585723 1.218785 -0.359299
- | RE_POSITION Moving by -1.625967 -1.059601 -0.077631
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 292.85 PRESS = 0.0
- Etot = -26.6656 EKtot = 26.7696 EPtot = -53.4353
- BOND = 6.1823 ANGLE = 20.2974 DIHED = 31.7130
- 1-4 NB = 3.9690 1-4 EEL = 182.8323 VDWAALS = 0.1911
- EELEC = -298.6203 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.494106 -1.694937 -0.315380
- | RE_POSITION Moving by 1.172397 -1.225077 1.153857
- | RE_POSITION Moving by 1.284134 -0.136616 0.294353
- | RE_POSITION Moving by -0.095472 2.779316 -0.281401
- | RE_POSITION Moving by 0.426386 0.906746 -0.991804
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 310.03 PRESS = 0.0
- Etot = -22.8656 EKtot = 28.3398 EPtot = -51.2054
- BOND = 3.9004 ANGLE = 27.7813 DIHED = 23.4303
- 1-4 NB = 7.6682 1-4 EEL = 184.8362 VDWAALS = 3.5567
- EELEC = -302.3785 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.971358 1.116373 -0.977529
- | RE_POSITION Moving by 2.077529 -2.691796 -2.248271
- | RE_POSITION Moving by 1.031266 -1.173211 0.849147
- | RE_POSITION Moving by 0.948259 0.184493 0.939327
- | RE_POSITION Moving by 1.196919 -0.708654 2.768579
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 247.47 PRESS = 0.0
- Etot = -31.6421 EKtot = 22.6218 EPtot = -54.2639
- BOND = 4.9193 ANGLE = 22.5085 DIHED = 26.5198
- 1-4 NB = 6.6762 1-4 EEL = 185.0155 VDWAALS = 2.0669
- EELEC = -301.9702 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.203831 2.679183 0.598396
- | RE_POSITION Moving by -1.234592 2.594542 2.316630
- | RE_POSITION Moving by -2.134185 2.785054 -1.377403
- | RE_POSITION Moving by -1.414760 0.010613 -0.016125
- | RE_POSITION Moving by 0.218648 -1.237225 -2.762807
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 243.23 PRESS = 0.0
- Etot = -31.0852 EKtot = 22.2343 EPtot = -53.3195
- BOND = 5.3448 ANGLE = 25.2849 DIHED = 25.6983
- 1-4 NB = 4.9503 1-4 EEL = 183.3859 VDWAALS = 2.6655
- EELEC = -300.6490 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.194751 -1.446861 0.139082
- | RE_POSITION Moving by 1.081812 -0.693504 1.319397
- | RE_POSITION Moving by 0.980949 -2.378802 1.696922
- | RE_POSITION Moving by -0.481636 0.374554 -0.641154
- | RE_POSITION Moving by 0.218973 -0.875459 1.474944
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 286.15 PRESS = 0.0
- Etot = -30.0555 EKtot = 26.1570 EPtot = -56.2124
- BOND = 6.0140 ANGLE = 25.1966 DIHED = 23.5611
- 1-4 NB = 3.9001 1-4 EEL = 181.7042 VDWAALS = 1.7851
- EELEC = -298.3737 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.266920 -2.349259 0.711412
- | RE_POSITION Moving by -0.325757 0.343047 -0.792008
- | RE_POSITION Moving by 0.440219 -0.304306 0.572626
- | RE_POSITION Moving by -1.394646 -1.551647 1.243311
- | RE_POSITION Moving by -2.283246 -1.084092 0.685899
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 241.85 PRESS = 0.0
- Etot = -27.9696 EKtot = 22.1078 EPtot = -50.0773
- BOND = 6.1993 ANGLE = 28.9517 DIHED = 24.1069
- 1-4 NB = 4.5103 1-4 EEL = 183.2824 VDWAALS = -1.2211
- EELEC = -295.9069 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.430027 -3.111948 -2.207551
- | RE_POSITION Moving by 0.270465 2.178621 -0.132538
- | RE_POSITION Moving by -3.049659 0.363328 1.932441
- | RE_POSITION Moving by 0.957096 1.223869 0.480969
- | RE_POSITION Moving by -1.038958 -0.106308 -2.181793
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 242.30 PRESS = 0.0
- Etot = -28.2413 EKtot = 22.1492 EPtot = -50.3905
- BOND = 6.9856 ANGLE = 23.4708 DIHED = 21.8923
- 1-4 NB = 5.7685 1-4 EEL = 179.1214 VDWAALS = -1.5972
- EELEC = -286.0320 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.188510 -1.908642 0.683114
- | RE_POSITION Moving by 1.359965 -1.719112 1.118653
- | RE_POSITION Moving by -0.729125 -1.481030 1.947869
- | RE_POSITION Moving by 1.264480 -0.198733 1.159045
- | RE_POSITION Moving by 0.843704 -1.594628 -0.648538
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 244.84 PRESS = 0.0
- Etot = -35.4534 EKtot = 22.3808 EPtot = -57.8342
- BOND = 7.0561 ANGLE = 21.2593 DIHED = 24.7713
- 1-4 NB = 5.4029 1-4 EEL = 186.0593 VDWAALS = 1.3058
- EELEC = -303.6888 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.083387 -3.901510 2.294847
- | RE_POSITION Moving by 0.997555 -3.439788 0.498493
- | RE_POSITION Moving by 0.522231 1.202284 -0.292094
- | RE_POSITION Moving by -1.284102 0.840226 -0.715279
- | RE_POSITION Moving by -0.312581 0.749462 0.638726
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 249.64 PRESS = 0.0
- Etot = -28.2369 EKtot = 22.8196 EPtot = -51.0565
- BOND = 5.3998 ANGLE = 26.8370 DIHED = 25.0703
- 1-4 NB = 6.9164 1-4 EEL = 181.6699 VDWAALS = 5.1711
- EELEC = -302.1210 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.752144 1.101231 1.027877
- | RE_POSITION Moving by -0.410855 -1.698392 -0.445501
- | RE_POSITION Moving by -0.259057 -0.703164 1.929178
- | RE_POSITION Moving by 0.321293 -0.299285 -0.756953
- | RE_POSITION Moving by 2.896220 -0.013145 -1.545818
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 307.15 PRESS = 0.0
- Etot = -29.6326 EKtot = 28.0768 EPtot = -57.7094
- BOND = 5.6063 ANGLE = 24.1989 DIHED = 24.3187
- 1-4 NB = 5.3188 1-4 EEL = 184.7143 VDWAALS = 3.9580
- EELEC = -305.8244 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.260251 -3.100122 -0.118620
- | RE_POSITION Moving by -4.129279 -2.060740 -1.624222
- | RE_POSITION Moving by -3.623967 0.478950 -0.049802
- | RE_POSITION Moving by 1.995372 2.258481 -0.083429
- | RE_POSITION Moving by 2.009073 0.312157 -1.091920
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 309.44 PRESS = 0.0
- Etot = -23.4381 EKtot = 28.2866 EPtot = -51.7247
- BOND = 5.4665 ANGLE = 23.6818 DIHED = 26.1172
- 1-4 NB = 5.4813 1-4 EEL = 180.7970 VDWAALS = 6.0552
- EELEC = -299.3236 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.011592 -0.856606 1.623564
- | RE_POSITION Moving by 0.368473 -0.006775 0.658305
- | RE_POSITION Moving by 3.189351 1.314175 -1.353719
- | RE_POSITION Moving by 0.544384 0.264963 2.321876
- | RE_POSITION Moving by -2.092660 -0.139007 1.685390
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 333.28 PRESS = 0.0
- Etot = -27.0739 EKtot = 30.4652 EPtot = -57.5391
- BOND = 5.6063 ANGLE = 25.1266 DIHED = 21.3716
- 1-4 NB = 5.1265 1-4 EEL = 182.3087 VDWAALS = 0.8806
- EELEC = -297.9594 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.983311 2.619503 1.204563
- | RE_POSITION Moving by 1.506083 -0.657344 -0.004316
- | RE_POSITION Moving by 0.617945 -1.533107 -1.185825
- | RE_POSITION Moving by 0.123824 -0.582841 -0.901579
- | RE_POSITION Moving by 0.694781 0.899218 1.212251
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 396.57 PRESS = 0.0
- Etot = -19.1277 EKtot = 36.2508 EPtot = -55.3785
- BOND = 10.5757 ANGLE = 21.1295 DIHED = 24.2083
- 1-4 NB = 4.3250 1-4 EEL = 179.0343 VDWAALS = 2.0755
- EELEC = -296.7268 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.052899 3.202425 -1.976337
- | RE_POSITION Moving by -0.429439 -0.373047 -2.416157
- | RE_POSITION Moving by 1.788386 0.179694 -0.119514
- | RE_POSITION Moving by 0.000685 1.107028 0.992525
- | RE_POSITION Moving by -2.050882 0.514620 0.814134
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 289.08 PRESS = 0.0
- Etot = -26.3553 EKtot = 26.4249 EPtot = -52.7802
- BOND = 8.8191 ANGLE = 25.4038 DIHED = 26.5401
- 1-4 NB = 4.1257 1-4 EEL = 180.5872 VDWAALS = 3.0751
- EELEC = -301.3312 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.067786 0.660345 -1.974744
- | RE_POSITION Moving by 1.657783 -0.902322 -0.393685
- | RE_POSITION Moving by -0.267005 -0.499107 0.088448
- | RE_POSITION Moving by 1.268911 0.927377 -1.219199
- | RE_POSITION Moving by 1.504001 -0.008818 1.727312
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 249.06 PRESS = 0.0
- Etot = -30.0051 EKtot = 22.7667 EPtot = -52.7718
- BOND = 9.0513 ANGLE = 27.4964 DIHED = 24.0930
- 1-4 NB = 4.7681 1-4 EEL = 184.1161 VDWAALS = 1.6579
- EELEC = -303.9547 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.281977 0.883586 -1.075830
- | RE_POSITION Moving by 3.241114 -2.324789 0.253301
- | RE_POSITION Moving by 1.375326 -0.919161 -0.065779
- | RE_POSITION Moving by -1.740085 -0.331368 1.285634
- | RE_POSITION Moving by 1.622846 0.250444 0.974590
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 304.21 PRESS = 0.0
- Etot = -31.4011 EKtot = 27.8085 EPtot = -59.2096
- BOND = 7.7987 ANGLE = 20.2987 DIHED = 23.8201
- 1-4 NB = 4.7728 1-4 EEL = 181.8001 VDWAALS = 4.2581
- EELEC = -301.9582 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.573447 -0.224563 -2.151646
- | RE_POSITION Moving by -0.060987 0.809648 -2.493882
- | RE_POSITION Moving by -0.381241 -0.083861 -0.012137
- | RE_POSITION Moving by 1.458659 0.330377 -1.177397
- | RE_POSITION Moving by -1.036736 -2.319139 1.314563
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 334.49 PRESS = 0.0
- Etot = -27.3816 EKtot = 30.5757 EPtot = -57.9572
- BOND = 4.4748 ANGLE = 20.4367 DIHED = 24.6271
- 1-4 NB = 6.1439 1-4 EEL = 184.6159 VDWAALS = 4.7644
- EELEC = -303.0200 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.487050 -0.881083 0.526082
- | RE_POSITION Moving by -1.226804 -0.006852 -0.475149
- | RE_POSITION Moving by -1.131848 -0.140063 0.274646
- | RE_POSITION Moving by 1.039131 0.976280 -0.679912
- | RE_POSITION Moving by 1.196562 1.165284 0.379232
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 250.88 PRESS = 0.0
- Etot = -35.7713 EKtot = 22.9334 EPtot = -58.7047
- BOND = 5.3516 ANGLE = 20.8577 DIHED = 25.0510
- 1-4 NB = 5.2161 1-4 EEL = 185.2360 VDWAALS = 3.7709
- EELEC = -304.1881 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.489263 -1.026412 -1.181754
- | RE_POSITION Moving by 1.652433 -0.784171 1.323216
- | RE_POSITION Moving by 0.675168 1.346597 -2.574564
- | RE_POSITION Moving by 1.925481 2.377352 2.064936
- | RE_POSITION Moving by -0.407240 1.133388 3.581147
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 360.31 PRESS = 0.0
- Etot = -22.8979 EKtot = 32.9359 EPtot = -55.8338
- BOND = 5.1152 ANGLE = 15.4042 DIHED = 27.6713
- 1-4 NB = 6.3225 1-4 EEL = 189.8682 VDWAALS = 3.2336
- EELEC = -303.4489 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.767028 -3.528669 1.568210
- | RE_POSITION Moving by -0.692694 -4.633741 0.381477
- | RE_POSITION Moving by -3.643505 -4.038712 1.162275
- | RE_POSITION Moving by 0.457694 -1.706166 -0.013765
- | RE_POSITION Moving by -1.430479 -1.307592 -1.167659
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 246.68 PRESS = 0.0
- Etot = -29.2400 EKtot = 22.5492 EPtot = -51.7892
- BOND = 5.4844 ANGLE = 22.3521 DIHED = 30.3395
- 1-4 NB = 5.4859 1-4 EEL = 190.2880 VDWAALS = 1.4244
- EELEC = -307.1635 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.099645 -1.491416 -0.689287
- | RE_POSITION Moving by -0.407655 -0.330820 -1.592863
- | RE_POSITION Moving by 2.406679 -1.880194 0.547182
- | RE_POSITION Moving by 2.021660 0.362468 -1.572104
- | RE_POSITION Moving by -0.850768 -1.588231 0.736548
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 348.40 PRESS = 0.0
- Etot = -24.2743 EKtot = 31.8475 EPtot = -56.1218
- BOND = 5.7944 ANGLE = 21.6759 DIHED = 27.3292
- 1-4 NB = 4.8614 1-4 EEL = 184.1161 VDWAALS = 1.9617
- EELEC = -301.8605 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.650115 -0.713157 2.447596
- | RE_POSITION Moving by 0.832548 -2.411848 0.083461
- | RE_POSITION Moving by 0.738051 -2.381348 1.161466
- | RE_POSITION Moving by 0.861055 -0.981520 2.182687
- | RE_POSITION Moving by -0.674846 0.735768 3.110088
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 322.09 PRESS = 0.0
- Etot = -24.2493 EKtot = 29.4423 EPtot = -53.6916
- BOND = 6.5251 ANGLE = 26.1933 DIHED = 23.1654
- 1-4 NB = 4.8787 1-4 EEL = 180.6725 VDWAALS = 4.9005
- EELEC = -300.0272 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.393396 -0.254753 1.820286
- | RE_POSITION Moving by -1.968456 -0.626907 0.180261
- | RE_POSITION Moving by 0.135295 1.549859 0.837654
- | RE_POSITION Moving by 3.739265 0.110505 2.567045
- | RE_POSITION Moving by 0.800809 -3.818004 0.831962
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 227.24 PRESS = 0.0
- Etot = -39.0976 EKtot = 20.7722 EPtot = -59.8698
- BOND = 9.3596 ANGLE = 18.7972 DIHED = 26.4024
- 1-4 NB = 3.4423 1-4 EEL = 181.6809 VDWAALS = 3.4795
- EELEC = -303.0317 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.764847 -3.602804 -0.118927
- | RE_POSITION Moving by -1.125625 -2.994673 -0.149674
- | RE_POSITION Moving by 0.400585 1.049124 -3.005478
- | RE_POSITION Moving by 1.122914 0.320982 -2.901590
- | RE_POSITION Moving by 1.191986 -1.031587 -0.626258
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 356.56 PRESS = 0.0
- Etot = -20.9386 EKtot = 32.5939 EPtot = -53.5325
- BOND = 5.9419 ANGLE = 25.8215 DIHED = 28.2426
- 1-4 NB = 3.9416 1-4 EEL = 183.5714 VDWAALS = -0.0731
- EELEC = -300.9785 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.234423 -1.161330 0.259919
- | RE_POSITION Moving by -1.718763 0.109000 1.120547
- | RE_POSITION Moving by -2.571943 1.125868 0.182138
- | RE_POSITION Moving by 0.227218 1.578677 0.761209
- | RE_POSITION Moving by 0.720310 1.943218 0.129086
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 315.12 PRESS = 0.0
- Etot = -20.7744 EKtot = 28.8051 EPtot = -49.5795
- BOND = 8.2233 ANGLE = 22.7643 DIHED = 25.8861
- 1-4 NB = 6.4090 1-4 EEL = 186.2771 VDWAALS = 13.0387
- EELEC = -312.1780 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.332400 -0.677186 0.578277
- | RE_POSITION Moving by 0.115618 1.525178 -0.541894
- | RE_POSITION Moving by -1.587753 0.453642 -0.064008
- | RE_POSITION Moving by -0.167421 1.043807 -0.080073
- | RE_POSITION Moving by 1.595202 -2.679238 1.469180
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 358.13 PRESS = 0.0
- Etot = -17.9124 EKtot = 32.7367 EPtot = -50.6491
- BOND = 7.1495 ANGLE = 28.1478 DIHED = 21.2608
- 1-4 NB = 4.7063 1-4 EEL = 179.9879 VDWAALS = 3.1918
- EELEC = -295.0932 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.815966 -0.914527 1.054180
- | RE_POSITION Moving by -0.427554 -0.799369 -3.512921
- | RE_POSITION Moving by -4.264529 -0.451350 -0.536478
- | RE_POSITION Moving by -1.040481 -0.791326 -0.150355
- | RE_POSITION Moving by -0.026448 -0.858247 1.544335
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 322.32 PRESS = 0.0
- Etot = -20.1335 EKtot = 29.4640 EPtot = -49.5975
- BOND = 9.8986 ANGLE = 26.0210 DIHED = 26.2955
- 1-4 NB = 4.2178 1-4 EEL = 183.2476 VDWAALS = 2.6003
- EELEC = -301.8784 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.841124 -0.141806 -1.161859
- | RE_POSITION Moving by 1.277912 -1.399065 -0.857123
- | RE_POSITION Moving by -1.047671 -1.589914 0.999713
- | RE_POSITION Moving by 0.560501 -2.180340 0.243337
- | RE_POSITION Moving by -1.491094 -0.065424 -0.719525
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 303.95 PRESS = 0.0
- Etot = -20.1843 EKtot = 27.7840 EPtot = -47.9683
- BOND = 9.1081 ANGLE = 28.7335 DIHED = 27.4939
- 1-4 NB = 4.2124 1-4 EEL = 178.7331 VDWAALS = 0.0056
- EELEC = -296.2551 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.122825 -0.804692 1.562931
- | RE_POSITION Moving by -0.016895 -0.778683 2.257292
- | RE_POSITION Moving by -1.413511 0.244334 2.030200
- | RE_POSITION Moving by -1.206782 -0.202697 1.064619
- | RE_POSITION Moving by -1.837979 -0.924470 4.216307
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 345.20 PRESS = 0.0
- Etot = -26.5218 EKtot = 31.5550 EPtot = -58.0768
- BOND = 6.0613 ANGLE = 23.7396 DIHED = 22.9071
- 1-4 NB = 5.4582 1-4 EEL = 183.9699 VDWAALS = 6.4792
- EELEC = -306.6921 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.693863 -0.962577 2.044002
- | RE_POSITION Moving by 0.632087 1.131885 -0.084908
- | RE_POSITION Moving by -1.341424 0.339070 -2.274813
- | RE_POSITION Moving by 2.636345 -0.725145 0.104676
- | RE_POSITION Moving by 3.067975 -1.794932 0.121136
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 390.71 PRESS = 0.0
- Etot = -26.3755 EKtot = 35.7153 EPtot = -62.0907
- BOND = 3.8196 ANGLE = 16.2874 DIHED = 24.8095
- 1-4 NB = 6.3969 1-4 EEL = 182.7549 VDWAALS = 5.8810
- EELEC = -302.0402 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.136092 1.611682 -1.004134
- | RE_POSITION Moving by 4.480000 -0.685798 0.504792
- | RE_POSITION Moving by 0.712132 -1.189279 -1.596026
- | RE_POSITION Moving by -1.447984 -1.943837 -1.348436
- | RE_POSITION Moving by -2.165958 -1.174562 1.282544
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 365.01 PRESS = 0.0
- Etot = -26.5205 EKtot = 33.3658 EPtot = -59.8864
- BOND = 5.1607 ANGLE = 18.5446 DIHED = 26.7296
- 1-4 NB = 5.9084 1-4 EEL = 181.4362 VDWAALS = 2.1459
- EELEC = -299.8117 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.275548 0.704658 -0.766945
- | RE_POSITION Moving by 0.795154 -0.725368 -0.117386
- | RE_POSITION Moving by -0.737496 2.166461 -0.906055
- | RE_POSITION Moving by -0.768790 -0.047055 0.286851
- | RE_POSITION Moving by -1.641154 -0.868830 1.446193
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 257.19 PRESS = 0.0
- Etot = -19.0071 EKtot = 23.5098 EPtot = -42.5169
- BOND = 8.4764 ANGLE = 28.3251 DIHED = 27.2727
- 1-4 NB = 6.5817 1-4 EEL = 183.7552 VDWAALS = 2.4072
- EELEC = -299.3351 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.528006 -0.234575 -2.199630
- | RE_POSITION Moving by 1.409285 -0.466129 -0.133382
- | RE_POSITION Moving by -0.087349 1.915724 1.552015
- | RE_POSITION Moving by 0.235568 -1.926034 1.654915
- | RE_POSITION Moving by 0.861764 -0.518792 -1.310232
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 295.70 PRESS = 0.0
- Etot = -23.5067 EKtot = 27.0298 EPtot = -50.5364
- BOND = 4.4034 ANGLE = 23.6587 DIHED = 25.4802
- 1-4 NB = 5.2853 1-4 EEL = 185.1643 VDWAALS = 1.6932
- EELEC = -296.2216 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.701325 1.705405 0.211323
- | RE_POSITION Moving by 0.961363 0.547050 1.251756
- | RE_POSITION Moving by 2.943173 -0.024743 -0.176687
- | RE_POSITION Moving by 0.448294 0.848150 -1.281796
- | RE_POSITION Moving by -1.733661 1.452223 2.171212
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 221.67 PRESS = 0.0
- Etot = -30.7257 EKtot = 20.2634 EPtot = -50.9891
- BOND = 3.6197 ANGLE = 28.8941 DIHED = 23.7722
- 1-4 NB = 7.2738 1-4 EEL = 183.7875 VDWAALS = 0.0286
- EELEC = -298.3649 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.703920 -1.535175 -1.316428
- | RE_POSITION Moving by -0.774839 -1.395347 0.751048
- | RE_POSITION Moving by -2.633653 -0.107540 -0.185028
- | RE_POSITION Moving by -1.147744 3.209670 -0.899631
- | RE_POSITION Moving by -1.548301 0.423553 -1.626975
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 373.97 PRESS = 0.0
- Etot = -21.1601 EKtot = 34.1847 EPtot = -55.3448
- BOND = 8.5192 ANGLE = 20.2749 DIHED = 28.9138
- 1-4 NB = 2.5873 1-4 EEL = 179.6539 VDWAALS = 0.2109
- EELEC = -295.5048 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.089550 4.123672 -0.159884
- | RE_POSITION Moving by -4.389116 0.261499 -0.055279
- | RE_POSITION Moving by -2.045476 -0.197029 -2.235594
- | RE_POSITION Moving by 1.527428 1.790328 -4.295907
- | RE_POSITION Moving by 0.261844 1.612799 -3.997274
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 314.73 PRESS = 0.0
- Etot = -29.3193 EKtot = 28.7701 EPtot = -58.0894
- BOND = 6.7657 ANGLE = 21.5131 DIHED = 26.2823
- 1-4 NB = 4.7703 1-4 EEL = 185.7714 VDWAALS = 1.8622
- EELEC = -305.0544 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.999128 -2.201308 0.017505
- | RE_POSITION Moving by -1.558596 2.158864 -0.096830
- | RE_POSITION Moving by -1.290690 0.806911 -1.078642
- | RE_POSITION Moving by 1.393447 -0.826779 -0.314857
- | RE_POSITION Moving by 0.144134 3.131266 -1.334473
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 271.85 PRESS = 0.0
- Etot = -28.8295 EKtot = 24.8503 EPtot = -53.6798
- BOND = 7.4075 ANGLE = 20.9404 DIHED = 27.6001
- 1-4 NB = 4.5708 1-4 EEL = 184.3723 VDWAALS = 3.7953
- EELEC = -302.3662 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.950229 0.109358 -1.447200
- | RE_POSITION Moving by -1.517440 -1.418710 0.976083
- | RE_POSITION Moving by -3.792575 -0.346443 -0.551235
- | RE_POSITION Moving by 0.612701 0.072183 -1.266216
- | RE_POSITION Moving by -0.647436 0.046166 -0.235161
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 342.12 PRESS = 0.0
- Etot = -29.4167 EKtot = 31.2733 EPtot = -60.6900
- BOND = 5.4605 ANGLE = 16.9973 DIHED = 26.9028
- 1-4 NB = 4.2052 1-4 EEL = 182.0787 VDWAALS = 0.1790
- EELEC = -296.5135 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.616481 -0.559487 0.027657
- | RE_POSITION Moving by -2.236800 0.080859 0.884635
- | RE_POSITION Moving by -2.082492 -0.468585 0.610763
- | RE_POSITION Moving by -1.827789 -2.422288 -0.314800
- | RE_POSITION Moving by 0.030261 -0.333894 0.174254
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 246.98 PRESS = 0.0
- Etot = -31.5429 EKtot = 22.5771 EPtot = -54.1200
- BOND = 4.2297 ANGLE = 32.5689 DIHED = 24.0965
- 1-4 NB = 4.3198 1-4 EEL = 177.4442 VDWAALS = 1.2834
- EELEC = -298.0626 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.085698 -1.855699 -2.416640
- | RE_POSITION Moving by 1.662138 -0.459675 -3.523247
- | RE_POSITION Moving by 2.825192 -0.063689 -1.442323
- | RE_POSITION Moving by -0.169840 0.756378 -0.748845
- | RE_POSITION Moving by -2.124284 0.199727 -0.386685
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 294.23 PRESS = 0.0
- Etot = -30.8651 EKtot = 26.8961 EPtot = -57.7613
- BOND = 4.5807 ANGLE = 25.1266 DIHED = 24.4566
- 1-4 NB = 3.7708 1-4 EEL = 183.8396 VDWAALS = 0.9088
- EELEC = -300.4443 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.769720 0.715199 0.657430
- | RE_POSITION Moving by -0.831787 1.539426 1.844306
- | RE_POSITION Moving by -1.102865 0.922678 2.347752
- | RE_POSITION Moving by 0.442692 0.011465 0.825966
- | RE_POSITION Moving by -0.497510 0.139126 2.305501
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 260.58 PRESS = 0.0
- Etot = -33.4010 EKtot = 23.8200 EPtot = -57.2210
- BOND = 5.9238 ANGLE = 21.0500 DIHED = 25.2924
- 1-4 NB = 4.7272 1-4 EEL = 181.0167 VDWAALS = 3.7061
- EELEC = -298.9373 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.227627 1.516937 2.287472
- | RE_POSITION Moving by 1.862344 -0.470663 1.437286
- | RE_POSITION Moving by 1.866040 -1.296233 0.370824
- | RE_POSITION Moving by 2.425512 0.185035 1.586059
- | RE_POSITION Moving by 1.676111 -0.108304 1.616663
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 319.42 PRESS = 0.0
- Etot = -18.1187 EKtot = 29.1983 EPtot = -47.3170
- BOND = 10.0690 ANGLE = 22.8314 DIHED = 26.8219
- 1-4 NB = 5.5596 1-4 EEL = 179.5885 VDWAALS = 1.2765
- EELEC = -293.4637 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.145265 -0.132944 2.140469
- | RE_POSITION Moving by 0.972736 -0.135764 -0.059587
- | RE_POSITION Moving by 1.691023 -0.460750 0.687051
- | RE_POSITION Moving by 0.899694 1.571988 -1.281936
- | RE_POSITION Moving by 1.603212 -1.609015 0.144391
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 326.42 PRESS = 0.0
- Etot = -22.1293 EKtot = 29.8387 EPtot = -51.9680
- BOND = 6.6775 ANGLE = 27.5680 DIHED = 26.4633
- 1-4 NB = 4.3096 1-4 EEL = 182.4709 VDWAALS = 2.4653
- EELEC = -301.9226 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.409540 -0.831709 1.444199
- | RE_POSITION Moving by -2.991953 -1.581574 1.182076
- | RE_POSITION Moving by -0.042032 0.097581 -2.068432
- | RE_POSITION Moving by -0.783179 2.896876 2.878846
- | RE_POSITION Moving by -0.890507 2.028162 1.561661
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 278.78 PRESS = 0.0
- Etot = -31.8737 EKtot = 25.4834 EPtot = -57.3571
- BOND = 6.1433 ANGLE = 20.2948 DIHED = 27.2839
- 1-4 NB = 4.3146 1-4 EEL = 185.4360 VDWAALS = 3.2042
- EELEC = -304.0340 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.575070 0.219618 1.639922
- | RE_POSITION Moving by -1.266992 -0.327294 0.189616
- | RE_POSITION Moving by -0.881085 1.129573 2.267637
- | RE_POSITION Moving by 0.422254 1.575682 0.130945
- | RE_POSITION Moving by 3.593262 -1.415057 0.051264
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 280.38 PRESS = 0.0
- Etot = -24.7719 EKtot = 25.6301 EPtot = -50.4020
- BOND = 7.9099 ANGLE = 23.3168 DIHED = 27.1290
- 1-4 NB = 4.6784 1-4 EEL = 180.2898 VDWAALS = 0.7037
- EELEC = -294.4296 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.425228 2.684207 0.540832
- | RE_POSITION Moving by -1.400507 0.687468 -0.622167
- | RE_POSITION Moving by 1.204533 -1.683401 -2.215368
- | RE_POSITION Moving by -0.587607 -0.005519 0.052604
- | RE_POSITION Moving by 0.313178 -1.263327 1.411530
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 286.59 PRESS = 0.0
- Etot = -32.2405 EKtot = 26.1978 EPtot = -58.4382
- BOND = 4.1794 ANGLE = 22.8486 DIHED = 22.9102
- 1-4 NB = 5.9071 1-4 EEL = 179.9378 VDWAALS = 5.1718
- EELEC = -299.3932 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.715257 -2.852884 1.040626
- | RE_POSITION Moving by -0.851558 1.067278 1.505141
- | RE_POSITION Moving by -0.602677 0.337998 3.277821
- | RE_POSITION Moving by 1.757342 2.598703 2.842934
- | RE_POSITION Moving by 0.116518 0.755298 0.952144
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 327.68 PRESS = 0.0
- Etot = -23.6137 EKtot = 29.9531 EPtot = -53.5668
- BOND = 9.3549 ANGLE = 20.1597 DIHED = 27.0714
- 1-4 NB = 3.7573 1-4 EEL = 181.4341 VDWAALS = 3.4457
- EELEC = -298.7899 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.011350 -0.993636 2.281767
- | RE_POSITION Moving by -0.133375 -6.581321 -0.984642
- | RE_POSITION Moving by 0.832962 -1.531120 0.047054
- | RE_POSITION Moving by -0.963692 -0.563284 0.989213
- | RE_POSITION Moving by 1.035734 -2.153781 -1.424292
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 233.06 PRESS = 0.0
- Etot = -32.2792 EKtot = 21.3039 EPtot = -53.5831
- BOND = 7.3269 ANGLE = 23.1755 DIHED = 29.7927
- 1-4 NB = 3.2725 1-4 EEL = 187.5901 VDWAALS = 2.0998
- EELEC = -306.8406 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.134968 -0.187729 -1.400588
- | RE_POSITION Moving by 4.844479 0.821714 -0.943524
- | RE_POSITION Moving by 1.784039 -0.208237 0.741787
- | RE_POSITION Moving by 0.511357 -1.453378 2.536108
- | RE_POSITION Moving by 0.047498 0.750050 0.468056
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 270.08 PRESS = 0.0
- Etot = -26.5747 EKtot = 24.6878 EPtot = -51.2625
- BOND = 1.7218 ANGLE = 24.7390 DIHED = 27.6649
- 1-4 NB = 6.9873 1-4 EEL = 183.9573 VDWAALS = 1.4553
- EELEC = -297.7881 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.058090 -0.634021 1.522158
- | RE_POSITION Moving by -0.084800 -3.314579 1.540248
- | RE_POSITION Moving by 0.024156 -3.103901 0.091285
- | RE_POSITION Moving by 0.515236 0.423283 -2.549297
- | RE_POSITION Moving by 2.038351 -0.956278 1.596739
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 349.77 PRESS = 0.0
- Etot = -25.3750 EKtot = 31.9730 EPtot = -57.3480
- BOND = 7.9732 ANGLE = 20.3996 DIHED = 22.8372
- 1-4 NB = 5.4134 1-4 EEL = 185.4339 VDWAALS = 2.1381
- EELEC = -301.5435 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.427748 1.942831 -0.286890
- | RE_POSITION Moving by 0.272524 0.423721 -0.008701
- | RE_POSITION Moving by -0.992577 -0.220798 0.838251
- | RE_POSITION Moving by -0.843897 1.401907 1.048541
- | RE_POSITION Moving by -2.659417 0.434584 0.751160
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 369.64 PRESS = 0.0
- Etot = -20.2939 EKtot = 33.7892 EPtot = -54.0831
- BOND = 3.9074 ANGLE = 25.4012 DIHED = 24.9074
- 1-4 NB = 6.1380 1-4 EEL = 182.7419 VDWAALS = 4.1182
- EELEC = -301.2972 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.220829 1.427199 -0.546201
- | RE_POSITION Moving by -0.791609 0.203201 -2.200893
- | RE_POSITION Moving by -1.995704 0.927175 1.773550
- | RE_POSITION Moving by -2.541593 -0.334733 -0.165393
- | RE_POSITION Moving by -2.225527 0.577916 -1.640090
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 304.97 PRESS = 0.0
- Etot = -27.4665 EKtot = 27.8774 EPtot = -55.3439
- BOND = 5.6788 ANGLE = 23.9511 DIHED = 26.0477
- 1-4 NB = 5.0041 1-4 EEL = 181.2985 VDWAALS = 8.5651
- EELEC = -305.8892 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.337942 -0.963303 0.523736
- | RE_POSITION Moving by -0.310615 -0.758519 0.996496
- | RE_POSITION Moving by -0.641826 -0.047443 0.278116
- | RE_POSITION Moving by 1.057457 0.921121 0.533071
- | RE_POSITION Moving by -1.175260 -1.547994 0.190069
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 272.46 PRESS = 0.0
- Etot = -27.4436 EKtot = 24.9055 EPtot = -52.3491
- BOND = 5.1792 ANGLE = 29.5747 DIHED = 23.1045
- 1-4 NB = 5.5555 1-4 EEL = 181.7092 VDWAALS = -3.1796
- EELEC = -294.2927 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.176887 -0.806409 1.052012
- | RE_POSITION Moving by 2.414413 -0.230593 0.234276
- | RE_POSITION Moving by -1.178167 -0.077156 0.506785
- | RE_POSITION Moving by -0.840630 -0.750453 -0.902779
- | RE_POSITION Moving by -0.526732 -1.938173 -0.406795
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 280.19 PRESS = 0.0
- Etot = -24.3409 EKtot = 25.6122 EPtot = -49.9531
- BOND = 4.9447 ANGLE = 28.7939 DIHED = 27.1728
- 1-4 NB = 4.2796 1-4 EEL = 180.4699 VDWAALS = 1.5044
- EELEC = -297.1184 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.646511 -2.527699 -1.885289
- | RE_POSITION Moving by 1.299502 0.779441 -1.622466
- | RE_POSITION Moving by -0.740789 0.511624 0.023468
- | RE_POSITION Moving by 0.832176 -1.322939 0.568085
- | RE_POSITION Moving by -1.120281 -0.072376 -1.781235
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 325.25 PRESS = 0.0
- Etot = -25.1326 EKtot = 29.7313 EPtot = -54.8639
- BOND = 8.8523 ANGLE = 23.3965 DIHED = 24.5944
- 1-4 NB = 4.2430 1-4 EEL = 178.6699 VDWAALS = 0.9961
- EELEC = -295.6161 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.549176 1.555637 0.254506
- | RE_POSITION Moving by -0.912111 1.050867 2.242420
- | RE_POSITION Moving by 0.319345 -0.827133 0.463207
- | RE_POSITION Moving by -3.324753 1.092542 -2.017815
- | RE_POSITION Moving by 0.985387 1.637835 -1.078296
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 359.41 PRESS = 0.0
- Etot = -17.6611 EKtot = 32.8539 EPtot = -50.5150
- BOND = 6.9031 ANGLE = 24.8234 DIHED = 23.7380
- 1-4 NB = 6.0388 1-4 EEL = 183.0369 VDWAALS = 0.0047
- EELEC = -295.0598 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.165365 -0.167578 -0.138169
- | RE_POSITION Moving by 0.186865 -0.348400 -3.657861
- | RE_POSITION Moving by 1.687301 0.418016 0.617476
- | RE_POSITION Moving by 0.436725 -2.144343 -1.310734
- | RE_POSITION Moving by -0.570546 -1.183947 3.302327
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 246.97 PRESS = 0.0
- Etot = -29.7203 EKtot = 22.5758 EPtot = -52.2961
- BOND = 8.4006 ANGLE = 22.9457 DIHED = 25.3933
- 1-4 NB = 4.9225 1-4 EEL = 182.9951 VDWAALS = 6.3993
- EELEC = -303.3527 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.617395 1.060880 0.379700
- | RE_POSITION Moving by -2.083289 0.435148 -0.267111
- | RE_POSITION Moving by 2.101267 -0.586373 -1.709701
- | RE_POSITION Moving by -0.897084 2.091157 0.896374
- | RE_POSITION Moving by -0.279586 0.382446 0.738641
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 260.97 PRESS = 0.0
- Etot = -32.5029 EKtot = 23.8554 EPtot = -56.3583
- BOND = 6.0184 ANGLE = 19.7873 DIHED = 23.3575
- 1-4 NB = 5.0072 1-4 EEL = 184.5620 VDWAALS = -0.9866
- EELEC = -294.1042 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.100199 1.067722 1.562570
- | RE_POSITION Moving by 2.178445 0.410651 -0.076905
- | RE_POSITION Moving by 1.859368 -0.098972 -2.491886
- | RE_POSITION Moving by 1.869608 -0.913287 -2.800762
- | RE_POSITION Moving by 0.876165 1.221977 -1.731351
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 227.79 PRESS = 0.0
- Etot = -29.4096 EKtot = 20.8224 EPtot = -50.2320
- BOND = 6.0637 ANGLE = 26.1217 DIHED = 27.5148
- 1-4 NB = 5.4846 1-4 EEL = 185.5819 VDWAALS = 1.7750
- EELEC = -302.7736 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.620474 0.450314 0.338332
- | RE_POSITION Moving by -1.787284 1.043104 -1.892005
- | RE_POSITION Moving by -0.986979 3.064370 -2.677752
- | RE_POSITION Moving by -1.209025 1.002746 -4.484410
- | RE_POSITION Moving by 1.519518 -1.167471 -1.445978
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 330.53 PRESS = 0.0
- Etot = -18.3204 EKtot = 30.2139 EPtot = -48.5343
- BOND = 10.6671 ANGLE = 26.8304 DIHED = 20.9336
- 1-4 NB = 5.3213 1-4 EEL = 183.3221 VDWAALS = 3.5938
- EELEC = -299.2026 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.042750 2.666687 -4.127382
- | RE_POSITION Moving by 0.819445 1.457028 -1.456574
- | RE_POSITION Moving by -1.092873 2.355369 -0.876949
- | RE_POSITION Moving by -1.182993 0.986328 -0.343379
- | RE_POSITION Moving by 0.309411 1.568818 0.931546
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 303.56 PRESS = 0.0
- Etot = -25.8163 EKtot = 27.7489 EPtot = -53.5652
- BOND = 5.3449 ANGLE = 23.0537 DIHED = 22.4935
- 1-4 NB = 5.8209 1-4 EEL = 181.8503 VDWAALS = 4.1829
- EELEC = -296.3114 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.998737 -0.722395 1.201980
- | RE_POSITION Moving by -0.738395 -1.785056 0.002829
- | RE_POSITION Moving by -1.682091 -0.248812 1.102116
- | RE_POSITION Moving by 0.005748 -0.383216 0.054422
- | RE_POSITION Moving by -1.934882 2.656720 -0.937489
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 278.64 PRESS = 0.0
- Etot = -25.9630 EKtot = 25.4705 EPtot = -51.4335
- BOND = 10.6098 ANGLE = 20.3868 DIHED = 25.1292
- 1-4 NB = 4.7757 1-4 EEL = 185.6210 VDWAALS = 3.5850
- EELEC = -301.5411 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.521595 1.593890 -0.312049
- | RE_POSITION Moving by -2.817469 0.612504 -2.105158
- | RE_POSITION Moving by 1.744903 1.012582 -1.485239
- | RE_POSITION Moving by -1.628834 1.357902 0.651199
- | RE_POSITION Moving by -0.310344 1.181415 2.521255
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 349.82 PRESS = 0.0
- Etot = -21.2843 EKtot = 31.9775 EPtot = -53.2618
- BOND = 8.0976 ANGLE = 25.3219 DIHED = 24.5228
- 1-4 NB = 4.8632 1-4 EEL = 179.7445 VDWAALS = 9.2633
- EELEC = -305.0750 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.577309 0.469541 1.372565
- | RE_POSITION Moving by 3.567320 -0.785134 -0.913912
- | RE_POSITION Moving by 0.113116 1.016897 0.749013
- | RE_POSITION Moving by -1.401638 -0.191397 1.659431
- | RE_POSITION Moving by -0.672020 0.301457 -1.321775
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 251.98 PRESS = 0.0
- Etot = -37.1569 EKtot = 23.0340 EPtot = -60.1909
- BOND = 4.6827 ANGLE = 20.9172 DIHED = 24.2257
- 1-4 NB = 5.7022 1-4 EEL = 183.4436 VDWAALS = 1.2072
- EELEC = -300.3695 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.465462 1.248231 -1.005942
- | RE_POSITION Moving by -2.773447 1.183943 0.814217
- | RE_POSITION Moving by -1.046000 -0.430392 -0.390525
- | RE_POSITION Moving by -2.613649 2.945723 -1.634250
- | RE_POSITION Moving by 0.283750 0.968289 2.757089
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 316.91 PRESS = 0.0
- Etot = -23.3855 EKtot = 28.9686 EPtot = -52.3541
- BOND = 4.2199 ANGLE = 22.8705 DIHED = 30.9890
- 1-4 NB = 4.5961 1-4 EEL = 181.3522 VDWAALS = 4.3485
- EELEC = -300.7304 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.097866 0.560326 -1.049369
- | RE_POSITION Moving by -0.180758 1.043269 0.773909
- | RE_POSITION Moving by 2.066121 0.048992 -1.620727
- | RE_POSITION Moving by 1.587942 2.438441 -0.725247
- | RE_POSITION Moving by -1.728628 0.797299 0.315457
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 283.42 PRESS = 0.0
- Etot = -20.7588 EKtot = 25.9078 EPtot = -46.6666
- BOND = 9.8058 ANGLE = 27.7512 DIHED = 26.0395
- 1-4 NB = 5.6492 1-4 EEL = 177.8769 VDWAALS = 3.8557
- EELEC = -297.6450 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.864193 -3.284298 -1.579346
- | RE_POSITION Moving by -0.041614 0.873372 -0.515733
- | RE_POSITION Moving by -1.081175 -0.247460 0.597338
- | RE_POSITION Moving by -2.146781 2.025101 2.309642
- | RE_POSITION Moving by -1.784375 0.083676 -1.231741
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 333.61 PRESS = 0.0
- Etot = -19.8591 EKtot = 30.4952 EPtot = -50.3544
- BOND = 8.5663 ANGLE = 23.5549 DIHED = 26.0718
- 1-4 NB = 5.6208 1-4 EEL = 184.3158 VDWAALS = 0.2622
- EELEC = -298.7462 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.818628 -0.643832 -0.667450
- | RE_POSITION Moving by 0.016036 -2.451002 -1.896778
- | RE_POSITION Moving by 1.014144 -2.713412 1.308204
- | RE_POSITION Moving by -1.757879 -3.254452 3.354484
- | RE_POSITION Moving by -0.669538 -2.249666 2.157893
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 264.71 PRESS = 0.0
- Etot = -33.9358 EKtot = 24.1974 EPtot = -58.1333
- BOND = 2.7221 ANGLE = 18.9749 DIHED = 24.9869
- 1-4 NB = 6.1162 1-4 EEL = 181.2680 VDWAALS = 9.1947
- EELEC = -301.3960 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.289043 0.254237 1.186542
- | RE_POSITION Moving by -0.653946 -1.044301 2.201532
- | RE_POSITION Moving by 2.554520 -1.668831 0.081798
- | RE_POSITION Moving by 1.007662 -0.809492 -0.791524
- | RE_POSITION Moving by 0.082267 -2.422547 1.190922
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 315.49 PRESS = 0.0
- Etot = -17.3092 EKtot = 28.8394 EPtot = -46.1486
- BOND = 5.0205 ANGLE = 29.1580 DIHED = 28.7227
- 1-4 NB = 6.5833 1-4 EEL = 181.3321 VDWAALS = -0.2525
- EELEC = -296.7127 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.058308 -0.079566 -2.785891
- | RE_POSITION Moving by 0.537099 0.525251 -0.464515
- | RE_POSITION Moving by 0.839948 -0.652151 0.832076
- | RE_POSITION Moving by 0.420821 0.294529 -1.779610
- | RE_POSITION Moving by 0.799485 3.712979 -1.610715
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 394.42 PRESS = 0.0
- Etot = -22.8581 EKtot = 36.0544 EPtot = -58.9125
- BOND = 7.2285 ANGLE = 19.4497 DIHED = 26.2996
- 1-4 NB = 5.0713 1-4 EEL = 182.5158 VDWAALS = 2.7378
- EELEC = -302.2152 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.864596 3.611654 -0.536323
- | RE_POSITION Moving by 0.849350 2.176946 -0.472806
- | RE_POSITION Moving by -0.695090 -0.016147 -1.105274
- | RE_POSITION Moving by -0.838025 -0.789480 -1.765132
- | RE_POSITION Moving by 0.959042 -0.724919 0.959810
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 295.85 PRESS = 0.0
- Etot = -27.9137 EKtot = 27.0439 EPtot = -54.9576
- BOND = 8.3471 ANGLE = 18.8723 DIHED = 24.9532
- 1-4 NB = 5.5111 1-4 EEL = 184.7313 VDWAALS = 4.0979
- EELEC = -301.4704 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.118412 -1.039169 0.355522
- | RE_POSITION Moving by -0.457832 1.484937 -0.983592
- | RE_POSITION Moving by -0.512849 -0.951058 0.138351
- | RE_POSITION Moving by 1.106368 -0.188477 -0.311516
- | RE_POSITION Moving by -0.200969 -2.010190 0.829751
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 283.12 PRESS = 0.0
- Etot = -31.6992 EKtot = 25.8801 EPtot = -57.5794
- BOND = 6.5670 ANGLE = 24.3269 DIHED = 23.3304
- 1-4 NB = 4.3892 1-4 EEL = 184.3282 VDWAALS = 7.6633
- EELEC = -308.1843 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.838191 0.607928 -0.407074
- | RE_POSITION Moving by 2.855400 0.534596 -1.222767
- | RE_POSITION Moving by -0.599198 2.638984 -1.461647
- | RE_POSITION Moving by -0.625359 1.306430 0.720884
- | RE_POSITION Moving by -0.680082 0.138007 0.959229
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 230.57 PRESS = 0.0
- Etot = -37.1049 EKtot = 21.0767 EPtot = -58.1816
- BOND = 4.8981 ANGLE = 17.1792 DIHED = 31.4771
- 1-4 NB = 5.7040 1-4 EEL = 186.1943 VDWAALS = 0.6834
- EELEC = -304.3176 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.886333 0.275235 1.874214
- | RE_POSITION Moving by -1.245600 1.388624 1.484207
- | RE_POSITION Moving by -2.189389 0.023163 -1.002755
- | RE_POSITION Moving by 0.830144 -0.349000 0.814955
- | RE_POSITION Moving by 0.728353 -3.007445 2.122172
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 242.49 PRESS = 0.0
- Etot = -34.4904 EKtot = 22.1659 EPtot = -56.6564
- BOND = 5.4593 ANGLE = 24.2844 DIHED = 27.1057
- 1-4 NB = 5.3087 1-4 EEL = 180.5057 VDWAALS = 3.3585
- EELEC = -302.6786 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.735343 -1.236802 0.060972
- | RE_POSITION Moving by 1.323565 1.952352 -0.067109
- | RE_POSITION Moving by -0.063450 0.829083 1.574277
- | RE_POSITION Moving by 1.014147 -0.037859 0.707354
- | RE_POSITION Moving by -2.473476 0.099995 -0.598782
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 253.17 PRESS = 0.0
- Etot = -34.7179 EKtot = 23.1424 EPtot = -57.8603
- BOND = 7.1800 ANGLE = 21.6591 DIHED = 25.6687
- 1-4 NB = 4.4499 1-4 EEL = 181.7626 VDWAALS = -0.1967
- EELEC = -298.3839 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.084077 2.197313 -3.242846
- | RE_POSITION Moving by -1.684816 0.883358 -0.669034
- | RE_POSITION Moving by 0.013420 -0.864547 1.475605
- | RE_POSITION Moving by 0.907000 -1.322426 0.536848
- | RE_POSITION Moving by 0.730259 -2.233664 0.429932
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 256.73 PRESS = 0.0
- Etot = -34.9172 EKtot = 23.4682 EPtot = -58.3854
- BOND = 6.5104 ANGLE = 21.1527 DIHED = 25.8644
- 1-4 NB = 4.0552 1-4 EEL = 183.6441 VDWAALS = 5.5162
- EELEC = -305.1284 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.640793 1.423891 1.640907
- | RE_POSITION Moving by -0.624678 1.053003 0.788721
- | RE_POSITION Moving by -1.455860 -0.114238 -1.365873
- | RE_POSITION Moving by -1.840695 -1.149233 -0.589625
- | RE_POSITION Moving by 0.296437 -1.137876 0.251738
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 331.29 PRESS = 0.0
- Etot = -9.2632 EKtot = 30.2835 EPtot = -39.5467
- BOND = 8.4019 ANGLE = 36.9749 DIHED = 25.6781
- 1-4 NB = 6.9024 1-4 EEL = 181.7075 VDWAALS = 5.4438
- EELEC = -304.6554 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.342070 -1.458579 1.196381
- | RE_POSITION Moving by 1.546666 -0.964036 -0.046761
- | RE_POSITION Moving by 0.272466 0.180856 -0.105218
- | RE_POSITION Moving by -0.266893 0.196951 0.913608
- | RE_POSITION Moving by 1.357841 -0.994730 0.032093
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 361.01 PRESS = 0.0
- Etot = -17.3317 EKtot = 33.0003 EPtot = -50.3320
- BOND = 6.1322 ANGLE = 29.2403 DIHED = 24.4456
- 1-4 NB = 4.6161 1-4 EEL = 179.9406 VDWAALS = 1.0724
- EELEC = -295.7792 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.151292 1.070582 -1.963681
- | RE_POSITION Moving by -1.289063 2.421036 0.958089
- | RE_POSITION Moving by -3.410887 1.539728 0.238211
- | RE_POSITION Moving by 1.245852 -2.227208 -0.970699
- | RE_POSITION Moving by -2.542309 -1.749554 0.959181
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 326.75 PRESS = 0.0
- Etot = -27.8263 EKtot = 29.8681 EPtot = -57.6944
- BOND = 7.2068 ANGLE = 19.0204 DIHED = 24.8977
- 1-4 NB = 4.9415 1-4 EEL = 186.0617 VDWAALS = 0.5945
- EELEC = -300.4169 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.234202 -0.559345 0.417609
- | RE_POSITION Moving by -2.083089 -0.065599 2.732865
- | RE_POSITION Moving by 1.788043 1.330010 1.277054
- | RE_POSITION Moving by -0.885627 0.354129 -0.735054
- | RE_POSITION Moving by -0.614420 -2.093957 -1.782583
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 253.98 PRESS = 0.0
- Etot = -26.5936 EKtot = 23.2169 EPtot = -49.8105
- BOND = 9.6539 ANGLE = 23.6919 DIHED = 26.0460
- 1-4 NB = 4.1827 1-4 EEL = 184.2716 VDWAALS = 3.1007
- EELEC = -300.7572 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.390596 -2.291852 0.076212
- | RE_POSITION Moving by 0.190711 -0.171767 1.680885
- | RE_POSITION Moving by 0.050356 1.831351 -0.261115
- | RE_POSITION Moving by 0.164593 -1.175174 -3.463455
- | RE_POSITION Moving by 1.402990 -0.711974 0.087752
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 300.79 PRESS = 0.0
- Etot = -29.2288 EKtot = 27.4953 EPtot = -56.7241
- BOND = 7.4422 ANGLE = 21.2167 DIHED = 24.3561
- 1-4 NB = 6.7784 1-4 EEL = 180.4646 VDWAALS = 1.7344
- EELEC = -298.7165 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.467837 -0.185375 0.035363
- | RE_POSITION Moving by -1.033038 0.499867 0.368718
- | RE_POSITION Moving by -0.378185 -0.064136 1.405825
- | RE_POSITION Moving by 2.017061 2.127051 1.166705
- | RE_POSITION Moving by 0.448404 0.337097 -0.991217
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 295.46 PRESS = 0.0
- Etot = -32.0360 EKtot = 27.0079 EPtot = -59.0439
- BOND = 3.4326 ANGLE = 20.1253 DIHED = 24.2381
- 1-4 NB = 6.0566 1-4 EEL = 185.0708 VDWAALS = 10.9926
- EELEC = -308.9598 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.917679 -0.795406 -1.794501
- | RE_POSITION Moving by -0.459717 0.325418 1.045540
- | RE_POSITION Moving by -3.095901 -0.646991 0.299014
- | RE_POSITION Moving by -1.957317 0.436044 -0.207219
- | RE_POSITION Moving by -0.528819 0.253395 0.363215
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 305.61 PRESS = 0.0
- Etot = -28.0881 EKtot = 27.9357 EPtot = -56.0237
- BOND = 3.2287 ANGLE = 28.2329 DIHED = 21.7861
- 1-4 NB = 4.8917 1-4 EEL = 178.1679 VDWAALS = -0.6522
- EELEC = -291.6788 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.292908 -0.134382 1.761503
- | RE_POSITION Moving by -0.734795 -0.415859 0.726399
- | RE_POSITION Moving by -0.663635 1.476608 -1.644979
- | RE_POSITION Moving by 0.428253 0.214007 -0.178270
- | RE_POSITION Moving by -0.757489 0.497188 0.384230
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 304.41 PRESS = 0.0
- Etot = -23.9609 EKtot = 27.8267 EPtot = -51.7876
- BOND = 6.5376 ANGLE = 25.5750 DIHED = 25.8370
- 1-4 NB = 7.2022 1-4 EEL = 187.2375 VDWAALS = 4.3526
- EELEC = -308.5295 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.285543 -0.224415 -4.073146
- | RE_POSITION Moving by -1.924834 2.238933 -2.361280
- | RE_POSITION Moving by 0.661371 1.412422 -1.164427
- | RE_POSITION Moving by -0.330008 -1.159367 -0.972977
- | RE_POSITION Moving by -0.638553 2.196835 -0.999031
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 308.61 PRESS = 0.0
- Etot = -26.1460 EKtot = 28.2105 EPtot = -54.3565
- BOND = 5.5450 ANGLE = 20.3005 DIHED = 25.3085
- 1-4 NB = 6.4553 1-4 EEL = 184.6248 VDWAALS = 7.1114
- EELEC = -303.7019 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.408562 2.539815 -4.865240
- | RE_POSITION Moving by -0.361959 -1.173332 -1.208173
- | RE_POSITION Moving by 2.900038 0.776960 -0.870246
- | RE_POSITION Moving by 0.433540 0.508531 1.201353
- | RE_POSITION Moving by -2.299699 -0.134897 0.309969
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 362.25 PRESS = 0.0
- Etot = -29.1109 EKtot = 33.1136 EPtot = -62.2244
- BOND = 6.6572 ANGLE = 16.8204 DIHED = 22.1181
- 1-4 NB = 5.4333 1-4 EEL = 183.6773 VDWAALS = 3.5861
- EELEC = -300.5168 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.360647 -0.153831 -0.508181
- | RE_POSITION Moving by 1.137394 1.687955 -2.727486
- | RE_POSITION Moving by 0.534340 -0.076538 1.796779
- | RE_POSITION Moving by -1.218294 -1.970533 -0.687847
- | RE_POSITION Moving by -0.195359 -1.903309 0.731707
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 341.84 PRESS = 0.0
- Etot = -15.7222 EKtot = 31.2475 EPtot = -46.9696
- BOND = 10.8046 ANGLE = 20.6400 DIHED = 23.6717
- 1-4 NB = 5.6923 1-4 EEL = 177.5565 VDWAALS = 11.7545
- EELEC = -297.0892 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.528780 -0.405275 -1.534003
- | RE_POSITION Moving by 2.403455 0.092806 0.399825
- | RE_POSITION Moving by 2.639293 -1.002530 0.841461
- | RE_POSITION Moving by -1.637275 -4.392252 -2.119108
- | RE_POSITION Moving by -2.479232 -0.107932 -0.574406
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 284.56 PRESS = 0.0
- Etot = -23.5586 EKtot = 26.0115 EPtot = -49.5701
- BOND = 9.2754 ANGLE = 24.5646 DIHED = 27.8421
- 1-4 NB = 5.7101 1-4 EEL = 181.4321 VDWAALS = 2.3513
- EELEC = -300.7456 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.412466 -1.673526 -0.502602
- | RE_POSITION Moving by 1.689741 -0.157990 -0.092684
- | RE_POSITION Moving by -1.617462 -0.428008 -1.827844
- | RE_POSITION Moving by -2.885211 -1.076552 0.085836
- | RE_POSITION Moving by -1.317400 1.004986 2.192493
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 297.65 PRESS = 0.0
- Etot = -34.3685 EKtot = 27.2085 EPtot = -61.5770
- BOND = 2.6279 ANGLE = 14.6853 DIHED = 29.1415
- 1-4 NB = 6.8444 1-4 EEL = 185.9281 VDWAALS = 3.5513
- EELEC = -304.3554 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.319274 0.199233 -0.715259
- | RE_POSITION Moving by 1.837613 0.783151 1.567133
- | RE_POSITION Moving by 0.200244 -0.127370 -1.202817
- | RE_POSITION Moving by 0.948783 0.116484 -1.812203
- | RE_POSITION Moving by -0.975653 -2.284152 0.510207
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 371.49 PRESS = 0.0
- Etot = -24.7956 EKtot = 33.9580 EPtot = -58.7536
- BOND = 7.1975 ANGLE = 19.6033 DIHED = 26.9974
- 1-4 NB = 4.7308 1-4 EEL = 177.7959 VDWAALS = -0.6729
- EELEC = -294.4055 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.493513 -3.674456 1.813405
- | RE_POSITION Moving by -3.794867 0.622344 2.909462
- | RE_POSITION Moving by -1.245514 0.412670 1.217295
- | RE_POSITION Moving by -2.242247 -0.081132 2.306646
- | RE_POSITION Moving by 0.543665 -1.000533 0.301033
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 300.49 PRESS = 0.0
- Etot = -26.8421 EKtot = 27.4682 EPtot = -54.3103
- BOND = 6.8051 ANGLE = 24.0717 DIHED = 24.0934
- 1-4 NB = 3.9359 1-4 EEL = 180.7704 VDWAALS = 0.4350
- EELEC = -294.4217 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.258601 2.213978 -2.750803
- | RE_POSITION Moving by 1.180634 -1.593480 0.267966
- | RE_POSITION Moving by 0.905299 1.427109 -1.296407
- | RE_POSITION Moving by -0.631308 -0.597484 -0.342050
- | RE_POSITION Moving by 1.896246 0.515356 0.430203
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 269.87 PRESS = 0.0
- Etot = -34.9422 EKtot = 24.6689 EPtot = -59.6111
- BOND = 3.3619 ANGLE = 20.0439 DIHED = 23.5832
- 1-4 NB = 6.3422 1-4 EEL = 182.5314 VDWAALS = 1.7706
- EELEC = -297.2442 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.334583 1.565425 -0.951297
- | RE_POSITION Moving by 1.166140 -0.132261 -0.854756
- | RE_POSITION Moving by 0.367124 0.781757 -3.667187
- | RE_POSITION Moving by -0.859268 -0.639442 -1.575268
- | RE_POSITION Moving by 0.058933 -1.130850 -1.137207
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 335.78 PRESS = 0.0
- Etot = -15.2560 EKtot = 30.6943 EPtot = -45.9503
- BOND = 6.9106 ANGLE = 32.9908 DIHED = 24.8733
- 1-4 NB = 4.4481 1-4 EEL = 185.4724 VDWAALS = 2.5371
- EELEC = -303.1827 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.919373 -0.020243 1.212938
- | RE_POSITION Moving by -1.520172 -2.679287 -0.916317
- | RE_POSITION Moving by -2.527158 -0.635971 -1.099294
- | RE_POSITION Moving by -1.461028 0.051119 0.845713
- | RE_POSITION Moving by -0.743022 1.070402 0.648215
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 305.90 PRESS = 0.0
- Etot = -26.3031 EKtot = 27.9626 EPtot = -54.2657
- BOND = 3.1379 ANGLE = 22.0880 DIHED = 27.9665
- 1-4 NB = 4.8359 1-4 EEL = 182.7272 VDWAALS = 0.6100
- EELEC = -295.6312 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.426811 -0.658211 -0.205188
- | RE_POSITION Moving by -0.157540 -0.937474 -0.351369
- | RE_POSITION Moving by -0.976726 1.322124 1.280600
- | RE_POSITION Moving by -2.300877 -0.967959 -0.175638
- | RE_POSITION Moving by -2.250965 0.658895 0.782634
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 303.71 PRESS = 0.0
- Etot = -28.3617 EKtot = 27.7623 EPtot = -56.1240
- BOND = 5.0535 ANGLE = 28.1595 DIHED = 23.4312
- 1-4 NB = 4.1881 1-4 EEL = 184.9851 VDWAALS = 0.0372
- EELEC = -301.9786 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.033742 0.010679 -1.582529
- | RE_POSITION Moving by -1.493076 -1.806653 -0.950468
- | RE_POSITION Moving by -1.691588 -0.860496 -2.103527
- | RE_POSITION Moving by 0.817734 0.960964 -1.588228
- | RE_POSITION Moving by 0.025269 0.474090 2.706400
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 297.92 PRESS = 0.0
- Etot = -24.1607 EKtot = 27.2327 EPtot = -51.3934
- BOND = 8.7392 ANGLE = 24.0447 DIHED = 28.1414
- 1-4 NB = 5.3335 1-4 EEL = 184.8943 VDWAALS = 3.5481
- EELEC = -306.0947 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.425765 -1.021643 -0.629913
- | RE_POSITION Moving by -1.441278 -0.273082 -2.532363
- | RE_POSITION Moving by -0.845396 -0.945625 -1.840952
- | RE_POSITION Moving by -0.086510 -1.359830 -0.726469
- | RE_POSITION Moving by -0.422772 -0.851618 -3.015793
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 348.17 PRESS = 0.0
- Etot = -22.7755 EKtot = 31.8262 EPtot = -54.6017
- BOND = 3.2229 ANGLE = 24.4433 DIHED = 26.8640
- 1-4 NB = 4.4373 1-4 EEL = 181.7636 VDWAALS = 4.0139
- EELEC = -299.3468 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.914916 0.055402 -2.507192
- | RE_POSITION Moving by -0.565144 1.180175 2.531208
- | RE_POSITION Moving by -0.994775 -1.301460 -2.462193
- | RE_POSITION Moving by 1.404498 2.555005 -1.863212
- | RE_POSITION Moving by 1.434309 2.571898 0.828970
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 287.15 PRESS = 0.0
- Etot = -28.8045 EKtot = 26.2486 EPtot = -55.0531
- BOND = 6.3537 ANGLE = 28.1409 DIHED = 23.4587
- 1-4 NB = 4.2928 1-4 EEL = 185.2448 VDWAALS = 0.4988
- EELEC = -303.0428 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.217191 -2.338241 -0.608984
- | RE_POSITION Moving by 0.297844 1.260430 -0.064975
- | RE_POSITION Moving by -0.948026 -0.184942 -0.903752
- | RE_POSITION Moving by 2.297914 -1.678963 0.391349
- | RE_POSITION Moving by 0.136729 -0.844324 -1.574687
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 281.81 PRESS = 0.0
- Etot = -33.5736 EKtot = 25.7606 EPtot = -59.3342
- BOND = 7.2254 ANGLE = 19.1571 DIHED = 23.2252
- 1-4 NB = 4.8081 1-4 EEL = 179.4184 VDWAALS = 6.2675
- EELEC = -299.4359 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.109078 1.071804 -0.203819
- | RE_POSITION Moving by 1.912733 -0.268742 3.414738
- | RE_POSITION Moving by 1.526000 -2.589370 0.661062
- | RE_POSITION Moving by 1.621909 -0.839588 0.824209
- | RE_POSITION Moving by 2.184623 0.336325 2.792347
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 318.17 PRESS = 0.0
- Etot = -25.9022 EKtot = 29.0841 EPtot = -54.9863
- BOND = 9.1633 ANGLE = 22.0616 DIHED = 22.5467
- 1-4 NB = 4.3494 1-4 EEL = 183.1297 VDWAALS = 4.0112
- EELEC = -300.2483 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.958261 0.688641 1.361789
- | RE_POSITION Moving by -2.313598 1.368444 -2.504370
- | RE_POSITION Moving by -0.171880 0.801652 -1.612040
- | RE_POSITION Moving by 1.255860 1.792579 -1.909969
- | RE_POSITION Moving by 1.750820 0.681589 -1.084904
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 271.46 PRESS = 0.0
- Etot = -31.8653 EKtot = 24.8145 EPtot = -56.6798
- BOND = 6.7374 ANGLE = 23.6512 DIHED = 25.3666
- 1-4 NB = 4.7144 1-4 EEL = 187.9370 VDWAALS = 2.4570
- EELEC = -307.5434 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.700994 0.505153 -0.991757
- | RE_POSITION Moving by -1.206900 -0.493973 -0.527911
- | RE_POSITION Moving by -0.514970 -0.991911 -1.269644
- | RE_POSITION Moving by -0.508625 0.213553 -3.433353
- | RE_POSITION Moving by 1.153991 -0.164203 -1.358036
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 265.04 PRESS = 0.0
- Etot = -33.9752 EKtot = 24.2273 EPtot = -58.2026
- BOND = 6.6272 ANGLE = 22.5617 DIHED = 22.1313
- 1-4 NB = 4.4436 1-4 EEL = 180.1633 VDWAALS = 1.7409
- EELEC = -295.8706 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.988821 -0.099366 -2.197510
- | RE_POSITION Moving by 0.755851 -0.864206 -1.252620
- | RE_POSITION Moving by -0.380961 -0.460097 -1.125546
- | RE_POSITION Moving by 1.403982 -1.288832 -0.561355
- | RE_POSITION Moving by 0.008699 0.685385 -0.791023
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 348.59 PRESS = 0.0
- Etot = -9.6633 EKtot = 31.8653 EPtot = -41.5286
- BOND = 8.6589 ANGLE = 33.8375 DIHED = 29.0843
- 1-4 NB = 5.8797 1-4 EEL = 182.5728 VDWAALS = 8.1005
- EELEC = -309.6623 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.666096 0.235155 -2.512920
- | RE_POSITION Moving by -0.583670 0.599920 -0.687656
- | RE_POSITION Moving by 0.773766 1.661724 -0.551806
- | RE_POSITION Moving by -1.927600 0.775587 1.852680
- | RE_POSITION Moving by -0.630496 -1.612279 1.491298
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 310.66 PRESS = 0.0
- Etot = -30.1116 EKtot = 28.3980 EPtot = -58.5096
- BOND = 5.5847 ANGLE = 21.5640 DIHED = 24.8828
- 1-4 NB = 3.9597 1-4 EEL = 181.3323 VDWAALS = 3.7053
- EELEC = -299.5384 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.029154 -0.708120 -0.099071
- | RE_POSITION Moving by 0.822410 -2.076387 -2.841711
- | RE_POSITION Moving by 0.568277 -1.118623 1.722434
- | RE_POSITION Moving by 0.339036 -0.957830 -1.181740
- | RE_POSITION Moving by 3.253710 -2.429184 0.451357
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 239.40 PRESS = 0.0
- Etot = -32.8036 EKtot = 21.8840 EPtot = -54.6877
- BOND = 8.8178 ANGLE = 21.1417 DIHED = 23.2370
- 1-4 NB = 4.6796 1-4 EEL = 182.5392 VDWAALS = 1.2461
- EELEC = -296.3492 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.493408 0.631090 -0.792182
- | RE_POSITION Moving by 0.876240 2.585955 -4.325964
- | RE_POSITION Moving by 2.115985 1.262245 -3.107540
- | RE_POSITION Moving by -1.893946 0.597361 0.123238
- | RE_POSITION Moving by -0.258329 2.858549 -0.115790
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 332.19 PRESS = 0.0
- Etot = -21.4624 EKtot = 30.3656 EPtot = -51.8280
- BOND = 7.9449 ANGLE = 23.0186 DIHED = 27.3398
- 1-4 NB = 4.9141 1-4 EEL = 183.0095 VDWAALS = 3.3140
- EELEC = -301.3689 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.373449 1.732512 0.395592
- | RE_POSITION Moving by 0.477222 0.569952 -1.139600
- | RE_POSITION Moving by -0.218342 -0.244704 -0.063767
- | RE_POSITION Moving by -1.693110 0.067716 3.352554
- | RE_POSITION Moving by -0.113030 1.190945 2.499007
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 266.30 PRESS = 0.0
- Etot = -28.5079 EKtot = 24.3428 EPtot = -52.8507
- BOND = 4.4183 ANGLE = 28.2269 DIHED = 23.7697
- 1-4 NB = 7.3711 1-4 EEL = 182.0497 VDWAALS = 9.3357
- EELEC = -308.0220 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.769749 -0.392159 1.487625
- | RE_POSITION Moving by -0.051641 1.332358 -1.219658
- | RE_POSITION Moving by 3.556351 0.108648 -3.237526
- | RE_POSITION Moving by 3.109023 2.260268 -1.695254
- | RE_POSITION Moving by 0.252572 2.853023 1.170577
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 283.92 PRESS = 0.0
- Etot = -31.1006 EKtot = 25.9537 EPtot = -57.0543
- BOND = 3.3635 ANGLE = 22.3166 DIHED = 26.6217
- 1-4 NB = 6.3960 1-4 EEL = 185.5683 VDWAALS = -0.6813
- EELEC = -300.6391 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.102059 3.350999 3.437748
- | RE_POSITION Moving by -0.970386 0.159335 -1.176974
- | RE_POSITION Moving by -2.337146 -1.674411 -0.270717
- | RE_POSITION Moving by -0.791418 -0.622347 -1.287737
- | RE_POSITION Moving by -2.685431 1.403604 0.255195
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 301.44 PRESS = 0.0
- Etot = -32.5480 EKtot = 27.5549 EPtot = -60.1029
- BOND = 5.8530 ANGLE = 18.5301 DIHED = 25.0404
- 1-4 NB = 5.3375 1-4 EEL = 183.0550 VDWAALS = 2.0013
- EELEC = -299.9202 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.154682 -2.917020 -1.512102
- | RE_POSITION Moving by -0.449943 -1.113450 -0.160079
- | RE_POSITION Moving by 1.302637 1.041077 1.081843
- | RE_POSITION Moving by 1.350768 0.234548 3.223163
- | RE_POSITION Moving by 0.906229 1.430673 3.974756
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 231.43 PRESS = 0.0
- Etot = -31.9076 EKtot = 21.1553 EPtot = -53.0629
- BOND = 6.7719 ANGLE = 23.6454 DIHED = 25.7348
- 1-4 NB = 5.8070 1-4 EEL = 178.0861 VDWAALS = 3.4442
- EELEC = -296.5524 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.020091 -1.913605 -1.148715
- | RE_POSITION Moving by 0.824599 -3.073694 0.252046
- | RE_POSITION Moving by -0.518921 -2.666152 -0.324347
- | RE_POSITION Moving by 0.611734 -0.278838 -0.871070
- | RE_POSITION Moving by 1.893460 -3.670627 3.812435
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 278.88 PRESS = 0.0
- Etot = -32.5934 EKtot = 25.4923 EPtot = -58.0857
- BOND = 5.4836 ANGLE = 16.8943 DIHED = 27.3442
- 1-4 NB = 4.8046 1-4 EEL = 181.2337 VDWAALS = 1.2438
- EELEC = -295.0900 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.700214 1.758701 1.418825
- | RE_POSITION Moving by 3.773572 0.158129 -2.297650
- | RE_POSITION Moving by 1.435926 -2.309121 -1.589631
- | RE_POSITION Moving by -1.263535 -0.141612 1.347467
- | RE_POSITION Moving by 0.182220 0.641815 1.247250
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 351.09 PRESS = 0.0
- Etot = -22.7814 EKtot = 32.0934 EPtot = -54.8748
- BOND = 6.1017 ANGLE = 21.6338 DIHED = 24.3040
- 1-4 NB = 5.1402 1-4 EEL = 177.4851 VDWAALS = 8.5632
- EELEC = -298.1027 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.256902 0.579470 1.466449
- | RE_POSITION Moving by -3.289229 -0.700925 1.431712
- | RE_POSITION Moving by 0.243178 0.347080 0.957834
- | RE_POSITION Moving by -0.980055 -0.036564 1.358593
- | RE_POSITION Moving by -0.994447 2.227004 -1.607346
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 296.26 PRESS = 0.0
- Etot = -23.1431 EKtot = 27.0816 EPtot = -50.2247
- BOND = 7.2751 ANGLE = 25.7420 DIHED = 24.5373
- 1-4 NB = 5.6307 1-4 EEL = 178.0639 VDWAALS = 8.1617
- EELEC = -299.6355 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.589487 0.728338 -0.894605
- | RE_POSITION Moving by -2.266792 0.168811 -1.059228
- | RE_POSITION Moving by -0.799730 -1.160780 0.199511
- | RE_POSITION Moving by 2.465626 0.655842 1.521138
- | RE_POSITION Moving by 0.221056 -0.854828 1.191538
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 322.98 PRESS = 0.0
- Etot = -22.7225 EKtot = 29.5236 EPtot = -52.2461
- BOND = 11.3920 ANGLE = 21.8919 DIHED = 25.8206
- 1-4 NB = 4.9291 1-4 EEL = 185.5946 VDWAALS = 1.3873
- EELEC = -303.2616 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.148264 1.228979 0.441382
- | RE_POSITION Moving by 0.445571 0.732526 0.989200
- | RE_POSITION Moving by -2.764903 3.215538 -1.079896
- | RE_POSITION Moving by 1.056590 -1.807103 -1.545491
- | RE_POSITION Moving by 2.357494 -1.539213 -0.190340
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 333.50 PRESS = 0.0
- Etot = -24.5156 EKtot = 30.4855 EPtot = -55.0011
- BOND = 5.6805 ANGLE = 27.9483 DIHED = 23.6927
- 1-4 NB = 3.6401 1-4 EEL = 182.5651 VDWAALS = 0.1330
- EELEC = -298.6608 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.384911 0.107038 -0.835682
- | RE_POSITION Moving by 0.481242 -1.551159 0.897511
- | RE_POSITION Moving by 0.241354 2.588788 1.297650
- | RE_POSITION Moving by -2.198246 0.963947 1.544583
- | RE_POSITION Moving by -1.103461 0.282547 2.276564
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 294.55 PRESS = 0.0
- Etot = -29.4060 EKtot = 26.9253 EPtot = -56.3313
- BOND = 7.9644 ANGLE = 21.1167 DIHED = 24.5116
- 1-4 NB = 4.3457 1-4 EEL = 182.8935 VDWAALS = 4.4236
- EELEC = -301.5868 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.485440 -0.376195 0.000722
- | RE_POSITION Moving by -1.676287 -0.575274 1.347819
- | RE_POSITION Moving by 0.552641 -0.440075 -0.402000
- | RE_POSITION Moving by 1.053330 -1.560979 -1.297211
- | RE_POSITION Moving by 1.664883 -2.292190 1.049739
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 295.15 PRESS = 0.0
- Etot = -30.3226 EKtot = 26.9799 EPtot = -57.3025
- BOND = 5.1814 ANGLE = 21.6372 DIHED = 25.6784
- 1-4 NB = 5.4470 1-4 EEL = 183.5079 VDWAALS = -1.1185
- EELEC = -297.6359 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.079695 1.981265 -2.067483
- | RE_POSITION Moving by 2.182715 1.140293 0.949640
- | RE_POSITION Moving by 1.083865 1.358936 0.247478
- | RE_POSITION Moving by 1.442910 2.097126 0.706925
- | RE_POSITION Moving by -0.320951 1.736979 -1.093181
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 296.82 PRESS = 0.0
- Etot = -23.7707 EKtot = 27.1324 EPtot = -50.9031
- BOND = 8.0913 ANGLE = 28.2359 DIHED = 24.0654
- 1-4 NB = 5.9987 1-4 EEL = 181.5375 VDWAALS = 2.1195
- EELEC = -300.9515 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.005265 -0.762487 3.253418
- | RE_POSITION Moving by 3.302513 1.435364 2.688461
- | RE_POSITION Moving by 1.171961 -0.576542 -0.045835
- | RE_POSITION Moving by -0.679219 -0.416036 1.217994
- | RE_POSITION Moving by 2.425614 2.514441 0.912414
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 271.51 PRESS = 0.0
- Etot = -33.7786 EKtot = 24.8186 EPtot = -58.5973
- BOND = 9.1522 ANGLE = 21.5131 DIHED = 22.7339
- 1-4 NB = 4.0480 1-4 EEL = 180.8804 VDWAALS = 3.0555
- EELEC = -299.9804 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.566558 0.716541 -1.529082
- | RE_POSITION Moving by -1.141009 -0.340670 -1.294283
- | RE_POSITION Moving by -0.575936 -0.314306 0.189017
- | RE_POSITION Moving by -0.290004 1.580612 -0.518263
- | RE_POSITION Moving by 0.324599 1.664754 2.065540
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 383.66 PRESS = 0.0
- Etot = -23.1053 EKtot = 35.0705 EPtot = -58.1758
- BOND = 6.8162 ANGLE = 17.9836 DIHED = 23.0663
- 1-4 NB = 5.7240 1-4 EEL = 183.7060 VDWAALS = 2.1045
- EELEC = -297.5765 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.394200 -0.444967 1.440265
- | RE_POSITION Moving by 1.295884 -1.622884 0.969814
- | RE_POSITION Moving by 0.514168 0.424120 -2.277793
- | RE_POSITION Moving by -1.029640 -0.142708 -1.765550
- | RE_POSITION Moving by 1.073167 -3.367845 0.652172
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 380.56 PRESS = 0.0
- Etot = -10.3888 EKtot = 34.7870 EPtot = -45.1758
- BOND = 6.9807 ANGLE = 28.7304 DIHED = 25.0939
- 1-4 NB = 6.1806 1-4 EEL = 178.4936 VDWAALS = 1.4855
- EELEC = -292.1403 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.224601 -1.652648 -2.260815
- | RE_POSITION Moving by -3.209116 0.079092 0.539414
- | RE_POSITION Moving by 1.399880 0.478117 1.551811
- | RE_POSITION Moving by -0.097804 -0.109823 0.652371
- | RE_POSITION Moving by 0.627827 -1.884858 0.134446
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 268.03 PRESS = 0.0
- Etot = -32.8376 EKtot = 24.5010 EPtot = -57.3386
- BOND = 8.9878 ANGLE = 20.7035 DIHED = 24.8518
- 1-4 NB = 5.5295 1-4 EEL = 185.3985 VDWAALS = 2.7296
- EELEC = -305.5394 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.345280 4.057506 0.537996
- | RE_POSITION Moving by -1.330265 2.491425 0.521872
- | RE_POSITION Moving by -0.234568 1.141678 2.567381
- | RE_POSITION Moving by -1.512350 -1.373195 1.985095
- | RE_POSITION Moving by -0.040308 0.248421 1.802679
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 349.21 PRESS = 0.0
- Etot = -25.2781 EKtot = 31.9211 EPtot = -57.1992
- BOND = 8.0085 ANGLE = 22.3827 DIHED = 25.6272
- 1-4 NB = 4.7280 1-4 EEL = 182.2072 VDWAALS = 1.5386
- EELEC = -301.6915 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -4.247160 -1.487705 1.322654
- | RE_POSITION Moving by -1.699953 -3.317958 -1.707145
- | RE_POSITION Moving by -1.080348 0.753791 1.245182
- | RE_POSITION Moving by 1.355443 0.135772 2.548386
- | RE_POSITION Moving by 1.079420 -0.427171 2.427615
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 264.58 PRESS = 0.0
- Etot = -31.3595 EKtot = 24.1852 EPtot = -55.5447
- BOND = 7.6435 ANGLE = 22.6566 DIHED = 25.0486
- 1-4 NB = 5.0880 1-4 EEL = 185.2383 VDWAALS = 1.2318
- EELEC = -302.4515 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.013977 0.740638 -1.868152
- | RE_POSITION Moving by -2.947376 -3.398919 0.270917
- | RE_POSITION Moving by 0.426685 1.257694 -2.860789
- | RE_POSITION Moving by -1.197884 -0.553846 -0.379589
- | RE_POSITION Moving by -0.208024 -0.298681 0.028575
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 326.52 PRESS = 0.0
- Etot = -27.8648 EKtot = 29.8474 EPtot = -57.7122
- BOND = 5.2905 ANGLE = 24.3554 DIHED = 23.8912
- 1-4 NB = 4.1367 1-4 EEL = 183.3871 VDWAALS = 5.2532
- EELEC = -304.0262 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.128794 2.001877 -0.764934
- | RE_POSITION Moving by 0.180195 -0.568052 -0.364660
- | RE_POSITION Moving by 0.922580 0.808794 0.491414
- | RE_POSITION Moving by 3.060684 -1.860454 -0.156459
- | RE_POSITION Moving by -0.300648 0.870040 2.580422
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 336.38 PRESS = 0.0
- Etot = -27.2918 EKtot = 30.7491 EPtot = -58.0409
- BOND = 5.8730 ANGLE = 17.9601 DIHED = 27.4688
- 1-4 NB = 6.1330 1-4 EEL = 186.0980 VDWAALS = 2.9802
- EELEC = -304.5540 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.498393 -1.659078 0.131650
- | RE_POSITION Moving by -1.469192 0.032876 -2.117752
- | RE_POSITION Moving by 2.528744 0.760913 -0.905817
- | RE_POSITION Moving by 0.040523 0.208489 -3.028315
- | RE_POSITION Moving by 0.852542 -0.239219 -0.019650
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 283.12 PRESS = 0.0
- Etot = -27.7737 EKtot = 25.8800 EPtot = -53.6537
- BOND = 3.3922 ANGLE = 23.4128 DIHED = 25.9886
- 1-4 NB = 5.1744 1-4 EEL = 181.5945 VDWAALS = 4.1218
- EELEC = -297.3381 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.431579 -2.289431 -0.124365
- | RE_POSITION Moving by -0.731738 -1.621922 -3.143388
- | RE_POSITION Moving by 0.391571 0.719863 -0.715761
- | RE_POSITION Moving by -1.111634 -0.116471 -2.135047
- | RE_POSITION Moving by 1.960711 -1.208053 -0.867140
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 321.44 PRESS = 0.0
- Etot = -19.3086 EKtot = 29.3829 EPtot = -48.6915
- BOND = 6.8941 ANGLE = 25.7601 DIHED = 22.3486
- 1-4 NB = 6.0594 1-4 EEL = 179.5210 VDWAALS = 2.5344
- EELEC = -291.8090 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.522575 2.102996 -0.645524
- | RE_POSITION Moving by 1.614384 0.130851 -0.174526
- | RE_POSITION Moving by 0.519477 2.037042 -0.388880
- | RE_POSITION Moving by 2.485692 -0.557536 -1.889914
- | RE_POSITION Moving by 0.172280 -2.257650 -1.627269
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 362.92 PRESS = 0.0
- Etot = -22.9665 EKtot = 33.1745 EPtot = -56.1410
- BOND = 8.7913 ANGLE = 20.2790 DIHED = 26.6732
- 1-4 NB = 3.1967 1-4 EEL = 183.4069 VDWAALS = 4.6714
- EELEC = -303.1597 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.671347 0.165191 -0.832859
- | RE_POSITION Moving by 0.866613 1.854221 0.765353
- | RE_POSITION Moving by 0.014284 -2.254861 2.130243
- | RE_POSITION Moving by -0.495841 -0.890909 0.353656
- | RE_POSITION Moving by -1.203854 -0.976765 -2.538670
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 356.57 PRESS = 0.0
- Etot = -28.8440 EKtot = 32.5941 EPtot = -61.4381
- BOND = 3.7243 ANGLE = 17.7307 DIHED = 27.5791
- 1-4 NB = 5.5838 1-4 EEL = 185.0362 VDWAALS = 0.1573
- EELEC = -301.2495 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.486029 -2.308045 -1.354704
- | RE_POSITION Moving by 2.590167 -2.660972 -0.354511
- | RE_POSITION Moving by 1.306590 -1.486796 0.161000
- | RE_POSITION Moving by -1.589524 0.834789 -0.125736
- | RE_POSITION Moving by -3.121296 -0.884558 -0.502871
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 290.84 PRESS = 0.0
- Etot = -19.1319 EKtot = 26.5862 EPtot = -45.7181
- BOND = 8.6251 ANGLE = 29.1586 DIHED = 28.6378
- 1-4 NB = 7.2604 1-4 EEL = 188.8309 VDWAALS = 2.8497
- EELEC = -311.0807 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.092614 -1.759302 -0.958518
- | RE_POSITION Moving by 1.861757 -0.030102 -3.418071
- | RE_POSITION Moving by -0.632847 0.319822 -1.366301
- | RE_POSITION Moving by -0.183327 1.685882 -0.041302
- | RE_POSITION Moving by 0.239265 2.435951 -0.854829
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 319.49 PRESS = 0.0
- Etot = -32.6216 EKtot = 29.2047 EPtot = -61.8263
- BOND = 5.3460 ANGLE = 14.6251 DIHED = 25.2493
- 1-4 NB = 4.5996 1-4 EEL = 185.3698 VDWAALS = 7.1097
- EELEC = -304.1257 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.942457 0.560566 2.155029
- | RE_POSITION Moving by 0.582128 0.916382 -0.403820
- | RE_POSITION Moving by -2.070171 -1.136949 1.562446
- | RE_POSITION Moving by 1.046260 -1.751762 1.546113
- | RE_POSITION Moving by 2.178513 0.020180 1.313823
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 281.14 PRESS = 0.0
- Etot = -27.5493 EKtot = 25.6994 EPtot = -53.2487
- BOND = 7.8761 ANGLE = 23.3936 DIHED = 26.4490
- 1-4 NB = 4.9734 1-4 EEL = 182.5933 VDWAALS = 5.9120
- EELEC = -304.4461 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.353120 -0.287292 0.136631
- | RE_POSITION Moving by 0.986232 -0.246752 -0.256096
- | RE_POSITION Moving by -2.236447 2.048955 -0.178679
- | RE_POSITION Moving by 1.305122 1.452085 1.340450
- | RE_POSITION Moving by 4.760298 0.312207 -2.662696
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 295.42 PRESS = 0.0
- Etot = -33.4971 EKtot = 27.0049 EPtot = -60.5020
- BOND = 3.2928 ANGLE = 24.1857 DIHED = 24.4435
- 1-4 NB = 5.7251 1-4 EEL = 187.3655 VDWAALS = 2.4632
- EELEC = -307.9778 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 4.209272 -0.441529 0.466876
- | RE_POSITION Moving by 2.799340 1.376087 2.100512
- | RE_POSITION Moving by 0.336033 2.287247 2.971247
- | RE_POSITION Moving by 0.918950 1.214719 0.414566
- | RE_POSITION Moving by -2.279824 0.009191 0.209922
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 300.43 PRESS = 0.0
- Etot = -18.7945 EKtot = 27.4629 EPtot = -46.2575
- BOND = 5.2584 ANGLE = 30.2735 DIHED = 25.2543
- 1-4 NB = 5.5807 1-4 EEL = 185.9998 VDWAALS = 6.1423
- EELEC = -304.7665 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.110075 -0.956218 1.326031
- | RE_POSITION Moving by -2.419263 -2.561907 0.978760
- | RE_POSITION Moving by 0.157356 -1.209212 -1.319033
- | RE_POSITION Moving by -1.744287 -0.371644 2.358462
- | RE_POSITION Moving by -0.507411 -0.992539 2.801377
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 280.13 PRESS = 0.0
- Etot = -26.7470 EKtot = 25.6072 EPtot = -52.3541
- BOND = 4.4958 ANGLE = 21.8031 DIHED = 28.6280
- 1-4 NB = 6.7951 1-4 EEL = 187.6637 VDWAALS = 2.7565
- EELEC = -304.4963 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.475064 0.741786 -3.639529
- | RE_POSITION Moving by -1.565128 1.122069 -2.401928
- | RE_POSITION Moving by 1.905337 -0.469781 -0.384365
- | RE_POSITION Moving by -3.487705 -2.262790 1.427328
- | RE_POSITION Moving by 0.563210 -3.085764 -1.860731
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 277.74 PRESS = 0.0
- Etot = -28.0565 EKtot = 25.3881 EPtot = -53.4447
- BOND = 7.9955 ANGLE = 26.0220 DIHED = 24.7259
- 1-4 NB = 5.0939 1-4 EEL = 185.0786 VDWAALS = 0.9501
- EELEC = -303.3108 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.271087 -1.016572 -1.494723
- | RE_POSITION Moving by -0.960504 0.240368 1.159415
- | RE_POSITION Moving by 0.206686 -1.335901 -1.014761
- | RE_POSITION Moving by -1.350858 -2.107528 -2.279651
- | RE_POSITION Moving by -1.899655 0.182594 -1.472372
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 301.58 PRESS = 0.0
- Etot = -30.0702 EKtot = 27.5676 EPtot = -57.6379
- BOND = 5.8037 ANGLE = 20.2554 DIHED = 23.7662
- 1-4 NB = 5.1790 1-4 EEL = 186.2708 VDWAALS = 0.8609
- EELEC = -299.7739 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.249772 -0.201757 -1.339385
- | RE_POSITION Moving by -0.521837 1.362557 -1.743284
- | RE_POSITION Moving by -2.333395 1.209132 -1.230495
- | RE_POSITION Moving by -1.864381 0.853010 -3.135489
- | RE_POSITION Moving by -1.305129 0.405735 -0.859670
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 305.47 PRESS = 0.0
- Etot = -32.1101 EKtot = 27.9230 EPtot = -60.0330
- BOND = 3.8754 ANGLE = 20.3763 DIHED = 25.5939
- 1-4 NB = 4.7083 1-4 EEL = 184.8064 VDWAALS = -1.4512
- EELEC = -297.9420 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.390015 0.921853 1.659412
- | RE_POSITION Moving by -0.393256 0.679069 0.395830
- | RE_POSITION Moving by 2.006811 -1.228311 0.653907
- | RE_POSITION Moving by 2.010258 1.447668 0.366664
- | RE_POSITION Moving by 1.250770 1.070219 1.098537
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 286.79 PRESS = 0.0
- Etot = -30.6607 EKtot = 26.2157 EPtot = -56.8764
- BOND = 6.7223 ANGLE = 22.2188 DIHED = 24.1727
- 1-4 NB = 5.2440 1-4 EEL = 182.0248 VDWAALS = 5.0231
- EELEC = -302.2822 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.854934 1.919932 2.718220
- | RE_POSITION Moving by 0.845991 2.232448 3.787790
- | RE_POSITION Moving by 0.148991 3.214393 1.429379
- | RE_POSITION Moving by 2.570263 2.672828 0.788122
- | RE_POSITION Moving by -2.172726 0.715374 -0.372303
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 336.35 PRESS = 0.0
- Etot = -21.9140 EKtot = 30.7458 EPtot = -52.6598
- BOND = 9.6575 ANGLE = 24.0162 DIHED = 23.1542
- 1-4 NB = 3.0343 1-4 EEL = 179.7087 VDWAALS = 1.6676
- EELEC = -293.8983 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.733891 1.266968 0.880922
- | RE_POSITION Moving by -2.905639 -1.779025 1.586522
- | RE_POSITION Moving by -2.096643 -2.274902 -1.248891
- | RE_POSITION Moving by 0.922135 2.058094 0.415555
- | RE_POSITION Moving by 0.579473 0.493662 -1.956970
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 303.88 PRESS = 0.0
- Etot = -24.5244 EKtot = 27.7776 EPtot = -52.3021
- BOND = 11.8587 ANGLE = 19.3058 DIHED = 24.9418
- 1-4 NB = 6.1542 1-4 EEL = 182.0281 VDWAALS = 3.3484
- EELEC = -299.9390 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.246427 -0.451841 -0.718340
- | RE_POSITION Moving by -1.908935 -0.940644 2.252646
- | RE_POSITION Moving by -1.096744 -1.465386 0.289185
- | RE_POSITION Moving by 0.335963 0.277629 -1.364635
- | RE_POSITION Moving by 2.387000 -0.376301 -0.887047
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 228.80 PRESS = 0.0
- Etot = -36.1721 EKtot = 20.9147 EPtot = -57.0868
- BOND = 7.8720 ANGLE = 15.5184 DIHED = 27.0722
- 1-4 NB = 6.2817 1-4 EEL = 180.2176 VDWAALS = 2.2306
- EELEC = -296.2794 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.824199 2.294009 -0.089500
- | RE_POSITION Moving by 1.280771 1.963139 -0.719281
- | RE_POSITION Moving by 0.174709 3.255767 0.032339
- | RE_POSITION Moving by 0.763487 -1.122284 0.414876
- | RE_POSITION Moving by 1.625394 1.284158 -0.796083
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 295.81 PRESS = 0.0
- Etot = -31.2966 EKtot = 27.0402 EPtot = -58.3368
- BOND = 2.0315 ANGLE = 26.0157 DIHED = 23.3059
- 1-4 NB = 5.4931 1-4 EEL = 179.1852 VDWAALS = 7.6001
- EELEC = -301.9683 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.370616 -1.291954 0.240925
- | RE_POSITION Moving by 1.559596 -0.311076 1.216158
- | RE_POSITION Moving by -0.832736 0.728473 -0.593309
- | RE_POSITION Moving by -0.682279 -0.297947 -2.206823
- | RE_POSITION Moving by -0.911165 0.239662 -0.743133
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 244.95 PRESS = 0.0
- Etot = -26.9484 EKtot = 22.3912 EPtot = -49.3396
- BOND = 9.3344 ANGLE = 22.5727 DIHED = 25.2040
- 1-4 NB = 4.4004 1-4 EEL = 181.8306 VDWAALS = 4.4395
- EELEC = -297.1212 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.226177 -0.079386 -1.389744
- | RE_POSITION Moving by -0.287141 -0.968791 -0.117717
- | RE_POSITION Moving by -0.501030 -0.908150 -0.161371
- | RE_POSITION Moving by -0.650009 0.919562 1.616825
- | RE_POSITION Moving by 1.003572 0.439328 0.799677
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 321.08 PRESS = 0.0
- Etot = -28.2174 EKtot = 29.3505 EPtot = -57.5679
- BOND = 6.3248 ANGLE = 19.8926 DIHED = 24.7955
- 1-4 NB = 3.9827 1-4 EEL = 182.8062 VDWAALS = 3.9557
- EELEC = -299.3254 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.021641 1.496604 2.318730
- | RE_POSITION Moving by -0.470623 1.326117 0.711264
- | RE_POSITION Moving by -0.559265 2.028419 1.364276
- | RE_POSITION Moving by -1.496481 -1.122794 -1.988076
- | RE_POSITION Moving by -0.418698 0.267953 -1.181997
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 282.09 PRESS = 0.0
- Etot = -33.3864 EKtot = 25.7861 EPtot = -59.1725
- BOND = 4.9789 ANGLE = 19.0471 DIHED = 25.1532
- 1-4 NB = 4.9669 1-4 EEL = 181.0930 VDWAALS = 2.8364
- EELEC = -297.2480 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.270239 3.090244 -0.609970
- | RE_POSITION Moving by 2.653544 1.994578 -1.137470
- | RE_POSITION Moving by 2.450582 -0.901748 -1.566841
- | RE_POSITION Moving by -0.293938 0.275231 0.524278
- | RE_POSITION Moving by -2.026066 -0.898362 -0.132981
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 355.67 PRESS = 0.0
- Etot = -23.8180 EKtot = 32.5120 EPtot = -56.3301
- BOND = 7.2773 ANGLE = 19.4357 DIHED = 23.8122
- 1-4 NB = 7.2483 1-4 EEL = 183.7609 VDWAALS = 2.1296
- EELEC = -299.9940 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.022492 -2.433550 1.364986
- | RE_POSITION Moving by 1.031318 -0.730886 -1.306945
- | RE_POSITION Moving by 1.276979 1.325789 -0.852159
- | RE_POSITION Moving by -1.538175 0.595114 -0.229536
- | RE_POSITION Moving by -3.605308 -1.618678 -1.569345
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 348.88 PRESS = 0.0
- Etot = -20.0030 EKtot = 31.8913 EPtot = -51.8943
- BOND = 4.7094 ANGLE = 23.0636 DIHED = 28.6620
- 1-4 NB = 6.2673 1-4 EEL = 182.5416 VDWAALS = 0.2703
- EELEC = -297.4086 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.878531 -0.995293 -1.283777
- | RE_POSITION Moving by -1.300927 -1.667399 -1.643574
- | RE_POSITION Moving by -2.343438 -1.437056 1.376557
- | RE_POSITION Moving by 1.163527 0.381509 -0.111501
- | RE_POSITION Moving by -1.588870 0.436894 -1.168984
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 303.27 PRESS = 0.0
- Etot = -23.3609 EKtot = 27.7219 EPtot = -51.0828
- BOND = 5.4685 ANGLE = 27.0648 DIHED = 25.0505
- 1-4 NB = 4.0770 1-4 EEL = 186.5009 VDWAALS = 3.5129
- EELEC = -302.7574 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.918130 0.908879 0.001523
- | RE_POSITION Moving by -1.153874 -0.406095 0.426134
- | RE_POSITION Moving by -1.105214 2.901107 -3.541080
- | RE_POSITION Moving by -2.449974 1.857420 1.511841
- | RE_POSITION Moving by 1.856134 2.305263 1.090287
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 245.68 PRESS = 0.0
- Etot = -28.2861 EKtot = 22.4574 EPtot = -50.7435
- BOND = 7.5698 ANGLE = 22.8621 DIHED = 27.7990
- 1-4 NB = 4.4338 1-4 EEL = 188.3475 VDWAALS = 3.2571
- EELEC = -305.0129 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.505625 0.201099 0.352321
- | RE_POSITION Moving by 0.774068 0.594181 -0.177523
- | RE_POSITION Moving by 1.718925 -0.958697 -1.983327
- | RE_POSITION Moving by 1.360259 -1.337641 0.021237
- | RE_POSITION Moving by 1.246084 -2.744221 2.489639
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 277.96 PRESS = 0.0
- Etot = -25.3570 EKtot = 25.4089 EPtot = -50.7659
- BOND = 7.0461 ANGLE = 19.5257 DIHED = 27.4599
- 1-4 NB = 7.5679 1-4 EEL = 184.2444 VDWAALS = 4.5408
- EELEC = -301.1508 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.328094 0.625051 1.629978
- | RE_POSITION Moving by 0.463786 1.113635 0.415228
- | RE_POSITION Moving by -0.729170 -0.116145 -3.847168
- | RE_POSITION Moving by -2.374203 -0.882338 -2.260809
- | RE_POSITION Moving by 3.100979 -2.415387 -1.845772
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 339.32 PRESS = 0.0
- Etot = -24.8733 EKtot = 31.0174 EPtot = -55.8907
- BOND = 8.5662 ANGLE = 24.1270 DIHED = 22.8505
- 1-4 NB = 3.5184 1-4 EEL = 179.6502 VDWAALS = 1.6497
- EELEC = -296.2528 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.720206 0.996620 -2.785213
- | RE_POSITION Moving by 2.918497 1.648334 -3.127055
- | RE_POSITION Moving by -0.755377 -0.263872 -1.682492
- | RE_POSITION Moving by -0.454592 1.121275 -0.751836
- | RE_POSITION Moving by 2.111902 -0.208743 -0.404841
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 292.98 PRESS = 0.0
- Etot = -25.9093 EKtot = 26.7819 EPtot = -52.6913
- BOND = 6.4334 ANGLE = 25.8957 DIHED = 24.6445
- 1-4 NB = 5.7787 1-4 EEL = 177.4066 VDWAALS = 0.1161
- EELEC = -292.9663 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.072454 0.690320 2.972599
- | RE_POSITION Moving by -0.619838 -0.236821 1.164816
- | RE_POSITION Moving by -1.718963 0.403530 -0.563974
- | RE_POSITION Moving by -0.900334 1.825117 0.582631
- | RE_POSITION Moving by 0.789897 1.478752 -0.241758
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 311.41 PRESS = 0.0
- Etot = -30.3040 EKtot = 28.4664 EPtot = -58.7704
- BOND = 5.2379 ANGLE = 16.0255 DIHED = 24.7796
- 1-4 NB = 7.5203 1-4 EEL = 182.3780 VDWAALS = 5.6482
- EELEC = -300.3599 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.136054 1.772524 3.637261
- | RE_POSITION Moving by -0.103290 1.117835 1.856723
- | RE_POSITION Moving by 2.146375 -2.228639 2.762934
- | RE_POSITION Moving by 1.975538 -3.290786 -0.731115
- | RE_POSITION Moving by 1.583797 -0.516299 1.388194
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 404.34 PRESS = 0.0
- Etot = -27.2714 EKtot = 36.9614 EPtot = -64.2328
- BOND = 2.3326 ANGLE = 23.9061 DIHED = 22.1283
- 1-4 NB = 5.2198 1-4 EEL = 179.6496 VDWAALS = 2.9562
- EELEC = -300.4255 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.925105 1.249204 0.287305
- | RE_POSITION Moving by -3.294867 -0.172131 1.845362
- | RE_POSITION Moving by 0.926859 0.215017 1.571275
- | RE_POSITION Moving by -1.847227 -0.507761 -1.035744
- | RE_POSITION Moving by -1.931629 -0.569942 -1.268927
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 244.90 PRESS = 0.0
- Etot = -33.9899 EKtot = 22.3862 EPtot = -56.3761
- BOND = 6.5205 ANGLE = 21.8010 DIHED = 24.7334
- 1-4 NB = 4.6090 1-4 EEL = 185.8320 VDWAALS = 1.7481
- EELEC = -301.6202 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -4.397540 -0.576404 -1.452483
- | RE_POSITION Moving by 0.654380 -1.249177 -0.091626
- | RE_POSITION Moving by 0.554257 -0.282474 0.289393
- | RE_POSITION Moving by 2.769160 -1.440502 1.541349
- | RE_POSITION Moving by 2.486249 0.464471 -0.007852
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 294.88 PRESS = 0.0
- Etot = -21.6073 EKtot = 26.9556 EPtot = -48.5629
- BOND = 3.9068 ANGLE = 27.0310 DIHED = 27.4656
- 1-4 NB = 7.2696 1-4 EEL = 181.8554 VDWAALS = -0.3322
- EELEC = -295.7591 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.203816 0.047103 0.023964
- | RE_POSITION Moving by -2.511545 -0.468241 -0.484820
- | RE_POSITION Moving by -0.397755 0.437814 -0.676872
- | RE_POSITION Moving by -1.356407 -0.635679 0.986344
- | RE_POSITION Moving by -1.030707 1.212621 -1.128130
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 257.51 PRESS = 0.0
- Etot = -39.5716 EKtot = 23.5396 EPtot = -63.1112
- BOND = 3.4323 ANGLE = 16.9532 DIHED = 23.9524
- 1-4 NB = 5.8676 1-4 EEL = 184.6168 VDWAALS = 1.1649
- EELEC = -299.0985 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.506333 2.445980 -1.706476
- | RE_POSITION Moving by 0.262131 2.233010 -1.375641
- | RE_POSITION Moving by -1.334620 -0.353693 0.632398
- | RE_POSITION Moving by -0.130623 0.656030 0.970414
- | RE_POSITION Moving by 0.389697 1.040861 -2.331664
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 318.28 PRESS = 0.0
- Etot = -28.6960 EKtot = 29.0945 EPtot = -57.7905
- BOND = 4.2056 ANGLE = 17.9016 DIHED = 28.2908
- 1-4 NB = 5.7558 1-4 EEL = 187.5996 VDWAALS = -1.3488
- EELEC = -300.1950 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.495067 0.183180 -3.194584
- | RE_POSITION Moving by -0.326957 2.691249 -1.688838
- | RE_POSITION Moving by -0.241953 0.950377 -0.297625
- | RE_POSITION Moving by 1.329576 2.119047 -0.402780
- | RE_POSITION Moving by 1.571977 0.398146 -0.003408
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 335.15 PRESS = 0.0
- Etot = -25.2036 EKtot = 30.6364 EPtot = -55.8400
- BOND = 6.3583 ANGLE = 22.7944 DIHED = 25.1585
- 1-4 NB = 4.9320 1-4 EEL = 183.7867 VDWAALS = 3.6659
- EELEC = -302.5359 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.038385 0.678121 -2.130141
- | RE_POSITION Moving by 0.272075 1.738548 -0.220124
- | RE_POSITION Moving by -0.134922 -0.100958 -0.953038
- | RE_POSITION Moving by -0.398783 0.988686 -0.850788
- | RE_POSITION Moving by -0.850657 -1.963346 -1.446169
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 397.35 PRESS = 0.0
- Etot = -19.3719 EKtot = 36.3217 EPtot = -55.6936
- BOND = 8.9295 ANGLE = 20.3575 DIHED = 25.8583
- 1-4 NB = 5.5873 1-4 EEL = 181.3436 VDWAALS = 3.1961
- EELEC = -300.9658 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.691174 -2.607569 -2.312770
- | RE_POSITION Moving by -1.094749 0.041765 0.699255
- | RE_POSITION Moving by -2.884774 1.782576 -1.815896
- | RE_POSITION Moving by -1.318608 -0.072611 -0.412850
- | RE_POSITION Moving by 0.349193 0.078501 0.352576
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 269.01 PRESS = 0.0
- Etot = -33.7516 EKtot = 24.5909 EPtot = -58.3424
- BOND = 7.0612 ANGLE = 17.9918 DIHED = 24.7490
- 1-4 NB = 7.2478 1-4 EEL = 180.0187 VDWAALS = 2.0213
- EELEC = -297.4321 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.106193 -1.355504 -2.598129
- | RE_POSITION Moving by 1.688624 1.203485 -2.543873
- | RE_POSITION Moving by 3.384438 -1.042811 -4.359400
- | RE_POSITION Moving by -0.332257 -0.584181 -1.259400
- | RE_POSITION Moving by -0.054413 -1.571120 1.240589
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 344.23 PRESS = 0.0
- Etot = -18.2487 EKtot = 31.4668 EPtot = -49.7155
- BOND = 7.0649 ANGLE = 20.9605 DIHED = 23.5486
- 1-4 NB = 6.3156 1-4 EEL = 186.7806 VDWAALS = 11.8812
- EELEC = -306.2670 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.812309 0.692655 0.310201
- | RE_POSITION Moving by 1.590711 -0.501853 -0.191549
- | RE_POSITION Moving by 0.021898 -0.592008 1.632325
- | RE_POSITION Moving by -2.114105 0.497556 -0.226097
- | RE_POSITION Moving by 0.947280 -0.934776 -2.101355
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 430.28 PRESS = 0.0
- Etot = -11.3246 EKtot = 39.3320 EPtot = -50.6566
- BOND = 4.8025 ANGLE = 24.4026 DIHED = 26.6321
- 1-4 NB = 5.9127 1-4 EEL = 184.1922 VDWAALS = 0.1232
- EELEC = -296.7219 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.188046 0.644411 1.701399
- | RE_POSITION Moving by 0.259965 -1.969102 -0.016721
- | RE_POSITION Moving by -0.828484 -0.291401 -1.990646
- | RE_POSITION Moving by -0.874600 2.086581 -2.791887
- | RE_POSITION Moving by 0.836644 0.305683 -1.549139
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 251.50 PRESS = 0.0
- Etot = -34.7367 EKtot = 22.9898 EPtot = -57.7265
- BOND = 7.1453 ANGLE = 17.8566 DIHED = 23.9872
- 1-4 NB = 5.4555 1-4 EEL = 184.8963 VDWAALS = 0.2644
- EELEC = -297.3318 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.561535 3.994900 1.531386
- | RE_POSITION Moving by -2.244580 -0.298041 3.624934
- | RE_POSITION Moving by -1.034295 -0.920252 0.296378
- | RE_POSITION Moving by 0.569451 -0.689929 -0.333864
- | RE_POSITION Moving by -0.803023 -0.866122 2.446231
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 353.67 PRESS = 0.0
- Etot = -23.4026 EKtot = 32.3292 EPtot = -55.7318
- BOND = 8.2546 ANGLE = 23.5772 DIHED = 24.5836
- 1-4 NB = 4.2890 1-4 EEL = 185.6992 VDWAALS = 2.2344
- EELEC = -304.3699 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- A V E R A G E S O V E R 1000000 S T E P S
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 302.67 PRESS = 0.0
- Etot = -26.2134 EKtot = 27.6677 EPtot = -53.8811
- BOND = 6.7956 ANGLE = 23.1246 DIHED = 25.4810
- 1-4 NB = 5.2187 1-4 EEL = 182.7772 VDWAALS = 3.0931
- EELEC = -300.3714 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- R M S F L U C T U A T I O N S
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 44.61 PRESS = 0.0
- Etot = 6.4785 EKtot = 4.0774 EPtot = 5.0675
- BOND = 2.1920 ANGLE = 3.7605 DIHED = 2.1543
- 1-4 NB = 0.9629 1-4 EEL = 2.8534 VDWAALS = 2.7662
- EELEC = 4.9652 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 0.64% of List )
- | Other 0.09 (99.36% of List )
- | List time 0.09 ( 0.13% of Nonbo)
- | Short_ene time 63.55 (98.52% of Direc)
- | Other 0.96 ( 1.48% of Direc)
- | Direct Ewald time 64.50 (93.65% of Ewald)
- | Force Adjust 0.14 ( 0.20% of Ewald)
- | Virial junk 0.12 ( 0.17% of Ewald)
- | Start synchronizatio 0.08 ( 0.11% of Ewald)
- | Other 4.04 ( 5.86% of Ewald)
- | Ewald time 68.88 (99.41% of Nonbo)
- | IPS excludes 0.05 ( 0.07% of Nonbo)
- | Other 0.27 ( 0.38% of Nonbo)
- | Nonbond force 69.28 (63.04% of Force)
- | Bond/Angle/Dihedral 40.15 (36.54% of Force)
- | Other 0.47 ( 0.42% of Force)
- | Force time 109.91 (80.99% of Runmd)
- | Shake time 2.10 ( 1.55% of Runmd)
- | Verlet update time 23.31 (17.18% of Runmd)
- | Other 0.39 ( 0.29% of Runmd)
- | Runmd Time 135.70 (100.0% of Total)
- | Other 0.01 ( 0.01% of Total)
- | Total time 135.71 (100.0% of ALL )
- | Number of list builds : 1
- | Highest rstack allocated: 145
- | Highest istack allocated: 29
- | Final Performance Info:
- | -----------------------------------------------------
- | Average timings for all steps:
- | Elapsed(s) = 135.70 Per Step(ms) = 0.14
- | ns/day = 1273.40 seconds/ns = 67.85
- | -----------------------------------------------------
- | Job began at 06:56:52.321 on 09/22/2020
- | Setup done at 06:56:52.330 on 09/22/2020
- | Run done at 06:59:08.029 on 09/22/2020
- | wallclock() was called29000238 times
- |3D-RISM memory allocation summary
- |Type Maximum Current
- |Integer 0.00000 GB 0.00000 GB
- |Real 0.00000 GB 0.00000 GB
- |Logical 0.00000 GB 0.00000 GB
- |Character 0.00000 GB 0.00000 GB
- |---------------------------------------
- |Total 0.00000 GB 0.00000 GB
|
Models
Annotations
Connect to our Discord channel