|
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
|
- -------------------------------------------------------
- Amber 20 SANDER 2020
- -------------------------------------------------------
- | Run on 09/22/2020 at 05:33:45
- | Executable path: sander
- | Working directory: /home/sebastian/all/4-R2
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACASP-R2.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACASP-R2.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACASP-R2.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 = 32.919
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 05:33:42
- NATOM = 35 NTYPES = 8 NBONH = 16 MBONA = 18
- NTHETH = 36 MTHETA = 24 NPHIH = 62 MPHIA = 61
- NHPARM = 0 NPARM = 0 NNB = 176 NRES = 3
- NBONA = 18 NTHETA = 24 NPHIA = 61 NUMBND = 16
- NUMANG = 32 NPTRA = 30 NATYP = 13 NPHB = 0
- IFBOX = 0 NMXRS = 13 IFCAP = 0 NEXTRA = 0
- NCOPY = 0
- | Memory Use Allocated
- | Real 505954
- | Hollerith 110
- | Integer 26899
- | Max Pairs 595
- | nblistReal 420
- | nblist Int 968766
- | Total 7848 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 = -1.00000001
- --------------------------------------------------------------------------------
- 4. RESULTS
- --------------------------------------------------------------------------------
- | # of SOLUTE degrees of freedom (RNDFP): 89.
- | # of SOLVENT degrees of freedom (RNDFS): 0.
- | NDFMIN = 89. NUM_NOSHAKE = 0 CORRECTED RNDFP = 89.
- | TOTAL # of degrees of freedom (RNDF) = 89.
- ---------------------------------------------------
- eedmeth=4: Setting switch to one everywhere
- ---------------------------------------------------
- | Local SIZE OF NONBOND LIST = 421
- | TOTAL SIZE OF NONBOND LIST = 421
- NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 361.84 PRESS = 0.0
- Etot = -11.4075 EKtot = 31.9976 EPtot = -43.4052
- BOND = 1.2548 ANGLE = 9.4720 DIHED = 20.5947
- 1-4 NB = 6.0960 1-4 EEL = 273.7850 VDWAALS = 1.7585
- EELEC = -356.3661 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.886560 2.061849 0.001054
- | RE_POSITION Moving by 0.457045 -0.172646 1.193894
- | RE_POSITION Moving by -0.650778 1.382638 -0.065986
- | RE_POSITION Moving by -1.308454 1.238522 -2.377195
- | RE_POSITION Moving by -0.284854 -0.503063 -1.805450
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 307.37 PRESS = 0.0
- Etot = -17.8803 EKtot = 27.1806 EPtot = -45.0609
- BOND = 4.7431 ANGLE = 33.3373 DIHED = 24.6487
- 1-4 NB = 7.8341 1-4 EEL = 285.6733 VDWAALS = 5.2068
- EELEC = -406.5042 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.375488 -2.076895 -2.848276
- | RE_POSITION Moving by -0.602126 -0.508377 -0.692539
- | RE_POSITION Moving by -0.078495 1.286826 0.462022
- | RE_POSITION Moving by 0.330599 0.576207 0.124409
- | RE_POSITION Moving by -0.187430 -2.406428 -0.169577
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 313.49 PRESS = 0.0
- Etot = -15.7572 EKtot = 27.7217 EPtot = -43.4790
- BOND = 11.5057 ANGLE = 18.6371 DIHED = 24.2932
- 1-4 NB = 5.7009 1-4 EEL = 284.0214 VDWAALS = -0.8051
- EELEC = -386.8321 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.189539 0.304262 -1.475441
- | RE_POSITION Moving by -0.804644 0.541400 1.744954
- | RE_POSITION Moving by 1.958367 -0.053195 0.880621
- | RE_POSITION Moving by 2.244626 0.207905 0.723762
- | RE_POSITION Moving by -1.249384 0.964727 1.693375
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 390.13 PRESS = 0.0
- Etot = -16.2418 EKtot = 34.4994 EPtot = -50.7412
- BOND = 8.7117 ANGLE = 20.8168 DIHED = 24.7354
- 1-4 NB = 5.5969 1-4 EEL = 282.8224 VDWAALS = -0.7762
- EELEC = -392.6482 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.790137 1.741337 0.452204
- | RE_POSITION Moving by -0.038381 3.385875 -0.274095
- | RE_POSITION Moving by 0.560827 -0.208591 1.739625
- | RE_POSITION Moving by 0.806297 1.950105 0.660013
- | RE_POSITION Moving by -1.344367 1.487353 -1.189021
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 309.05 PRESS = 0.0
- Etot = -21.6526 EKtot = 27.3289 EPtot = -48.9814
- BOND = 11.0564 ANGLE = 17.3037 DIHED = 24.2380
- 1-4 NB = 9.1382 1-4 EEL = 290.0018 VDWAALS = -0.3967
- EELEC = -400.3228 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.895313 -1.519070 -1.711677
- | RE_POSITION Moving by -1.658898 -2.910887 0.782309
- | RE_POSITION Moving by 0.950369 0.333094 -0.391214
- | RE_POSITION Moving by 0.580918 -1.336230 0.233392
- | RE_POSITION Moving by 0.017616 0.279584 1.699723
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 362.73 PRESS = 0.0
- Etot = -19.9816 EKtot = 32.0761 EPtot = -52.0576
- BOND = 5.6784 ANGLE = 18.4922 DIHED = 23.5819
- 1-4 NB = 7.5932 1-4 EEL = 287.7667 VDWAALS = 3.8524
- EELEC = -399.0224 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.667109 -0.038572 1.557890
- | RE_POSITION Moving by -0.063225 -1.670537 -1.357814
- | RE_POSITION Moving by 0.276463 0.080466 -0.459742
- | RE_POSITION Moving by 1.742823 -0.717700 0.458190
- | RE_POSITION Moving by 1.360374 -4.823682 -0.534208
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 302.56 PRESS = 0.0
- Etot = -17.9697 EKtot = 26.7554 EPtot = -44.7251
- BOND = 4.0264 ANGLE = 24.7382 DIHED = 26.9159
- 1-4 NB = 7.0373 1-4 EEL = 286.0086 VDWAALS = -0.5293
- EELEC = -392.9222 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.521095 0.245351 -1.321140
- | RE_POSITION Moving by 2.474055 1.389669 -2.280586
- | RE_POSITION Moving by 2.639967 1.253714 0.903192
- | RE_POSITION Moving by -0.267088 -1.843872 3.101927
- | RE_POSITION Moving by -0.886334 -0.970560 -2.213315
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 417.63 PRESS = 0.0
- Etot = -10.7738 EKtot = 36.9314 EPtot = -47.7051
- BOND = 7.9302 ANGLE = 15.7646 DIHED = 23.0674
- 1-4 NB = 6.0734 1-4 EEL = 284.5185 VDWAALS = 5.8303
- EELEC = -390.8895 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.352795 0.474785 0.465257
- | RE_POSITION Moving by 0.402012 -0.435635 0.884351
- | RE_POSITION Moving by -2.622597 -0.754182 1.196483
- | RE_POSITION Moving by 0.592804 -3.050656 -0.086812
- | RE_POSITION Moving by -0.732112 -2.608922 1.944773
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 364.94 PRESS = 0.0
- Etot = -18.5534 EKtot = 32.2718 EPtot = -50.8251
- BOND = 8.4049 ANGLE = 18.0321 DIHED = 25.4763
- 1-4 NB = 4.6761 1-4 EEL = 274.7359 VDWAALS = 5.0240
- EELEC = -387.1743 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.209955 0.491514 1.723654
- | RE_POSITION Moving by 2.468437 -1.516376 2.195165
- | RE_POSITION Moving by -0.178736 1.363038 -0.433917
- | RE_POSITION Moving by 0.510686 -1.256142 2.579480
- | RE_POSITION Moving by 3.771750 -2.112953 -1.061535
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 245.94 PRESS = 0.0
- Etot = -30.9813 EKtot = 21.7483 EPtot = -52.7296
- BOND = 6.5988 ANGLE = 16.8642 DIHED = 26.3045
- 1-4 NB = 8.6184 1-4 EEL = 290.4398 VDWAALS = 3.6473
- EELEC = -405.2027 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.120230 2.517712 -0.542205
- | RE_POSITION Moving by 0.809076 -1.136344 1.306859
- | RE_POSITION Moving by -0.619638 -0.718648 -0.403277
- | RE_POSITION Moving by -0.935801 2.002386 0.021258
- | RE_POSITION Moving by -0.219392 -0.424514 0.601854
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 347.53 PRESS = 0.0
- Etot = -11.1348 EKtot = 30.7318 EPtot = -41.8666
- BOND = 11.8513 ANGLE = 20.5391 DIHED = 25.7160
- 1-4 NB = 6.9383 1-4 EEL = 284.0484 VDWAALS = 6.8322
- EELEC = -397.7919 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.047878 -1.107251 -0.709552
- | RE_POSITION Moving by 0.840722 2.178521 4.212936
- | RE_POSITION Moving by 2.075409 0.171005 2.396979
- | RE_POSITION Moving by 2.626047 0.994620 -0.162101
- | RE_POSITION Moving by -1.152467 -0.564551 -0.049513
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 295.28 PRESS = 0.0
- Etot = -21.1059 EKtot = 26.1117 EPtot = -47.2176
- BOND = 4.9418 ANGLE = 20.8886 DIHED = 27.5209
- 1-4 NB = 6.4139 1-4 EEL = 287.9897 VDWAALS = 6.9870
- EELEC = -401.9594 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.893818 2.089144 0.618969
- | RE_POSITION Moving by 0.665905 1.154963 2.602653
- | RE_POSITION Moving by 0.710720 0.869193 2.170898
- | RE_POSITION Moving by 1.803033 -2.250258 -1.929316
- | RE_POSITION Moving by 2.391235 -0.150357 -2.350670
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 234.07 PRESS = 0.0
- Etot = -28.3865 EKtot = 20.6988 EPtot = -49.0852
- BOND = 6.8948 ANGLE = 12.9085 DIHED = 27.1631
- 1-4 NB = 6.0468 1-4 EEL = 290.8898 VDWAALS = 2.0962
- EELEC = -395.0843 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.820197 -0.835719 -0.923406
- | RE_POSITION Moving by 1.432833 1.312459 2.236761
- | RE_POSITION Moving by 1.637306 0.808665 0.411337
- | RE_POSITION Moving by 2.770197 1.648035 0.650875
- | RE_POSITION Moving by 1.657364 -0.192145 2.442980
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 208.17 PRESS = 0.0
- Etot = -30.7463 EKtot = 18.4086 EPtot = -49.1549
- BOND = 9.8097 ANGLE = 18.5633 DIHED = 24.9886
- 1-4 NB = 6.5234 1-4 EEL = 283.3133 VDWAALS = 1.6887
- EELEC = -394.0419 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.767951 -0.180855 -1.692184
- | RE_POSITION Moving by 1.018466 -3.390214 -0.333435
- | RE_POSITION Moving by 1.758390 -1.370447 -2.683598
- | RE_POSITION Moving by 1.138682 1.937162 -0.564595
- | RE_POSITION Moving by -2.688256 2.005739 -1.392326
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 305.76 PRESS = 0.0
- Etot = -21.4877 EKtot = 27.0380 EPtot = -48.5257
- BOND = 8.7707 ANGLE = 25.9156 DIHED = 25.1696
- 1-4 NB = 6.6941 1-4 EEL = 286.8812 VDWAALS = 4.4344
- EELEC = -406.3912 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.593892 -0.487102 -2.629658
- | RE_POSITION Moving by -2.192336 -0.014432 -2.397359
- | RE_POSITION Moving by -1.943395 -0.046846 -0.178690
- | RE_POSITION Moving by -1.441792 0.370172 -0.341708
- | RE_POSITION Moving by -1.717145 -0.441501 0.942439
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 300.03 PRESS = 0.0
- Etot = -11.7643 EKtot = 26.5321 EPtot = -38.2964
- BOND = 8.7426 ANGLE = 25.5734 DIHED = 26.3458
- 1-4 NB = 7.5214 1-4 EEL = 281.3075 VDWAALS = 1.9129
- EELEC = -389.7001 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.270028 -1.048844 -0.081125
- | RE_POSITION Moving by -2.119115 -2.857037 -0.618896
- | RE_POSITION Moving by 0.028785 -0.784997 -2.204700
- | RE_POSITION Moving by -0.465905 0.315389 0.568809
- | RE_POSITION Moving by 0.449906 -0.211726 -0.365238
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 329.78 PRESS = 0.0
- Etot = -22.3565 EKtot = 29.1622 EPtot = -51.5187
- BOND = 4.9621 ANGLE = 16.2591 DIHED = 24.4517
- 1-4 NB = 7.8525 1-4 EEL = 287.9348 VDWAALS = 3.4153
- EELEC = -396.3942 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.865967 -0.219041 -0.490557
- | RE_POSITION Moving by 2.219414 -0.951744 2.300019
- | RE_POSITION Moving by 0.146112 1.243374 3.516862
- | RE_POSITION Moving by -1.849071 1.781101 -0.965977
- | RE_POSITION Moving by -0.597897 1.464265 -2.177336
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 376.24 PRESS = 0.0
- Etot = -13.0768 EKtot = 33.2706 EPtot = -46.3475
- BOND = 4.2518 ANGLE = 24.3215 DIHED = 29.0242
- 1-4 NB = 6.2516 1-4 EEL = 290.4255 VDWAALS = 3.6657
- EELEC = -404.2877 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.422839 0.028332 0.136480
- | RE_POSITION Moving by 0.743980 0.562870 -1.730435
- | RE_POSITION Moving by 2.328502 -0.198003 -1.130945
- | RE_POSITION Moving by -0.045244 1.488127 -0.612670
- | RE_POSITION Moving by -2.267064 1.033126 -1.836285
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 320.82 PRESS = 0.0
- Etot = -20.0476 EKtot = 28.3705 EPtot = -48.4181
- BOND = 11.5692 ANGLE = 22.9809 DIHED = 24.6200
- 1-4 NB = 6.6181 1-4 EEL = 288.1423 VDWAALS = 0.8442
- EELEC = -403.1926 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.653846 -0.190263 -2.467691
- | RE_POSITION Moving by -0.530164 1.042294 -0.435713
- | RE_POSITION Moving by 3.073165 1.090794 -0.039899
- | RE_POSITION Moving by -3.319178 -0.122242 -0.927087
- | RE_POSITION Moving by 0.337150 -1.796197 0.116960
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 369.61 PRESS = 0.0
- Etot = -9.7612 EKtot = 32.6847 EPtot = -42.4459
- BOND = 10.1942 ANGLE = 20.2778 DIHED = 30.9575
- 1-4 NB = 6.8876 1-4 EEL = 287.1589 VDWAALS = 1.9387
- EELEC = -399.8607 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.720975 -2.447336 -0.023239
- | RE_POSITION Moving by -1.649487 0.586073 0.741126
- | RE_POSITION Moving by -2.563944 1.920962 1.105028
- | RE_POSITION Moving by -1.809907 -0.596740 -0.011724
- | RE_POSITION Moving by 1.944119 2.220368 -0.635436
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 303.53 PRESS = 0.0
- Etot = -20.7413 EKtot = 26.8409 EPtot = -47.5822
- BOND = 6.9872 ANGLE = 19.9702 DIHED = 23.9833
- 1-4 NB = 8.2285 1-4 EEL = 292.0026 VDWAALS = 6.7339
- EELEC = -405.4879 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.811919 -0.113385 0.277442
- | RE_POSITION Moving by 2.252937 3.578218 1.023724
- | RE_POSITION Moving by -0.837734 0.317379 -0.475891
- | RE_POSITION Moving by -0.225356 0.340823 -0.808773
- | RE_POSITION Moving by -0.282476 -0.064332 1.023206
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 266.67 PRESS = 0.0
- Etot = -26.3559 EKtot = 23.5816 EPtot = -49.9376
- BOND = 8.4939 ANGLE = 16.8173 DIHED = 25.1193
- 1-4 NB = 7.7636 1-4 EEL = 283.5915 VDWAALS = 3.3987
- EELEC = -395.1219 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.823448 -1.721114 0.798872
- | RE_POSITION Moving by 0.885316 -0.037456 0.911440
- | RE_POSITION Moving by -1.750041 -0.991847 -2.863669
- | RE_POSITION Moving by -3.347730 -1.161706 -0.288115
- | RE_POSITION Moving by -2.269894 -0.909656 -0.817877
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 322.99 PRESS = 0.0
- Etot = -21.3614 EKtot = 28.5618 EPtot = -49.9232
- BOND = 7.9195 ANGLE = 17.3220 DIHED = 27.1997
- 1-4 NB = 6.8253 1-4 EEL = 285.6260 VDWAALS = 4.2064
- EELEC = -399.0221 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.387204 -3.380415 -0.149883
- | RE_POSITION Moving by 1.644304 -2.391675 -2.581260
- | RE_POSITION Moving by 0.072659 -1.315026 -1.349568
- | RE_POSITION Moving by 0.414335 1.225953 -0.121320
- | RE_POSITION Moving by 0.046039 -0.100517 0.706521
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 299.72 PRESS = 0.0
- Etot = -22.6577 EKtot = 26.5044 EPtot = -49.1622
- BOND = 3.6582 ANGLE = 24.6453 DIHED = 24.5433
- 1-4 NB = 9.8284 1-4 EEL = 284.7843 VDWAALS = 2.9099
- EELEC = -399.5316 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.913326 -0.339727 1.372347
- | RE_POSITION Moving by 0.710749 -2.219895 -0.067048
- | RE_POSITION Moving by -0.519731 0.228102 -0.122079
- | RE_POSITION Moving by -0.981628 0.004303 0.912973
- | RE_POSITION Moving by -1.671097 -1.405477 2.613352
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 280.82 PRESS = 0.0
- Etot = -23.5114 EKtot = 24.8333 EPtot = -48.3446
- BOND = 8.9973 ANGLE = 18.6161 DIHED = 25.8701
- 1-4 NB = 7.6754 1-4 EEL = 288.7307 VDWAALS = 9.2096
- EELEC = -407.4438 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.297642 1.882180 0.863488
- | RE_POSITION Moving by -0.730445 -0.743132 -0.761586
- | RE_POSITION Moving by -1.159789 -0.749121 1.533575
- | RE_POSITION Moving by -0.388160 -0.199268 -0.040124
- | RE_POSITION Moving by -2.112884 -1.050288 -2.154819
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 258.80 PRESS = 0.0
- Etot = -18.9526 EKtot = 22.8853 EPtot = -41.8379
- BOND = 7.8415 ANGLE = 29.6498 DIHED = 26.1047
- 1-4 NB = 4.5133 1-4 EEL = 279.5428 VDWAALS = -2.6691
- EELEC = -386.8209 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.424573 -0.197196 -0.215507
- | RE_POSITION Moving by 0.030826 1.304036 -0.130196
- | RE_POSITION Moving by 3.507607 0.054559 1.218752
- | RE_POSITION Moving by 5.283757 -1.764873 -1.172237
- | RE_POSITION Moving by 2.231718 0.481111 -2.540793
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 369.78 PRESS = 0.0
- Etot = -16.1527 EKtot = 32.6995 EPtot = -48.8522
- BOND = 8.7506 ANGLE = 23.4675 DIHED = 24.5381
- 1-4 NB = 5.8802 1-4 EEL = 288.4866 VDWAALS = 1.1485
- EELEC = -401.1236 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.118110 1.595179 -0.672263
- | RE_POSITION Moving by 0.510510 -0.174509 -0.647258
- | RE_POSITION Moving by 0.384400 1.187140 0.312405
- | RE_POSITION Moving by 0.715152 -2.224706 -1.101565
- | RE_POSITION Moving by -1.118256 -2.287437 -1.513935
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 253.98 PRESS = 0.0
- Etot = -17.2659 EKtot = 22.4591 EPtot = -39.7250
- BOND = 8.4137 ANGLE = 29.1644 DIHED = 23.6477
- 1-4 NB = 5.4402 1-4 EEL = 282.5026 VDWAALS = 3.4939
- EELEC = -392.3875 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.076706 -0.244116 1.559281
- | RE_POSITION Moving by -0.263569 -1.576190 -1.188525
- | RE_POSITION Moving by -1.337491 1.882918 0.446139
- | RE_POSITION Moving by -1.790639 1.655361 1.528147
- | RE_POSITION Moving by -2.370050 -0.640284 0.674353
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 229.69 PRESS = 0.0
- Etot = -24.6847 EKtot = 20.3118 EPtot = -44.9965
- BOND = 5.1331 ANGLE = 25.4264 DIHED = 30.7931
- 1-4 NB = 8.3840 1-4 EEL = 289.2229 VDWAALS = 0.4840
- EELEC = -404.4401 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.119595 0.750189 -0.728977
- | RE_POSITION Moving by 2.655581 1.012867 1.944934
- | RE_POSITION Moving by -1.359344 0.330779 2.231999
- | RE_POSITION Moving by -0.096059 1.188323 0.594026
- | RE_POSITION Moving by 2.308289 -0.892614 -1.230818
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 234.85 PRESS = 0.0
- Etot = -24.0040 EKtot = 20.7679 EPtot = -44.7720
- BOND = 7.4929 ANGLE = 21.8329 DIHED = 27.7666
- 1-4 NB = 7.7943 1-4 EEL = 284.0968 VDWAALS = 0.2226
- EELEC = -393.9780 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.632708 -1.193752 -0.090908
- | RE_POSITION Moving by -2.124097 2.196813 1.421898
- | RE_POSITION Moving by -2.123633 1.135230 -1.576899
- | RE_POSITION Moving by -0.837598 2.502136 0.931301
- | RE_POSITION Moving by -0.756338 3.105694 3.102843
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 327.58 PRESS = 0.0
- Etot = -11.4676 EKtot = 28.9677 EPtot = -40.4353
- BOND = 8.8954 ANGLE = 19.5804 DIHED = 30.5586
- 1-4 NB = 5.2284 1-4 EEL = 284.2389 VDWAALS = 7.3233
- EELEC = -396.2601 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.692448 2.256152 2.217376
- | RE_POSITION Moving by -1.464167 -0.989557 -0.590095
- | RE_POSITION Moving by -1.228417 0.758186 -0.746430
- | RE_POSITION Moving by -1.818138 0.840952 1.847298
- | RE_POSITION Moving by 3.033798 0.521852 -0.685128
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 204.20 PRESS = 0.0
- Etot = -25.7984 EKtot = 18.0571 EPtot = -43.8554
- BOND = 10.8122 ANGLE = 22.4214 DIHED = 22.0095
- 1-4 NB = 9.7627 1-4 EEL = 288.9118 VDWAALS = 0.7714
- EELEC = -398.5444 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.840122 -1.078980 -2.226443
- | RE_POSITION Moving by -0.725136 -0.799969 0.836412
- | RE_POSITION Moving by -1.681676 1.707803 1.475166
- | RE_POSITION Moving by -2.749821 -0.273630 0.611865
- | RE_POSITION Moving by -1.615695 0.460665 -1.849374
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 313.82 PRESS = 0.0
- Etot = -25.2687 EKtot = 27.7515 EPtot = -53.0202
- BOND = 7.0900 ANGLE = 17.2553 DIHED = 24.9699
- 1-4 NB = 6.4924 1-4 EEL = 289.0769 VDWAALS = 1.4077
- EELEC = -399.3124 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.014852 0.274272 1.152870
- | RE_POSITION Moving by -1.319547 -0.437989 1.215728
- | RE_POSITION Moving by 0.334490 1.746017 0.458057
- | RE_POSITION Moving by 0.145062 3.553567 -1.689669
- | RE_POSITION Moving by -0.038426 2.327572 -2.696120
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 317.05 PRESS = 0.0
- Etot = -20.0288 EKtot = 28.0371 EPtot = -48.0659
- BOND = 8.4861 ANGLE = 20.5172 DIHED = 24.9839
- 1-4 NB = 3.9293 1-4 EEL = 275.6227 VDWAALS = 4.0996
- EELEC = -385.7046 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.794999 -1.759397 0.711479
- | RE_POSITION Moving by -0.950559 -2.251226 -1.685114
- | RE_POSITION Moving by -0.163057 0.232056 -0.706869
- | RE_POSITION Moving by 3.780252 -1.652099 -0.691841
- | RE_POSITION Moving by 1.490919 0.066864 -1.272012
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 278.36 PRESS = 0.0
- Etot = -23.8597 EKtot = 24.6152 EPtot = -48.4749
- BOND = 6.2421 ANGLE = 16.5349 DIHED = 25.4682
- 1-4 NB = 7.4240 1-4 EEL = 285.7974 VDWAALS = 4.4460
- EELEC = -394.3876 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.621825 -0.644965 1.411626
- | RE_POSITION Moving by -1.830776 -0.885467 2.238343
- | RE_POSITION Moving by 0.096838 -1.255329 3.284629
- | RE_POSITION Moving by -2.546715 -0.541221 0.132931
- | RE_POSITION Moving by 0.936789 -1.126907 0.984220
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 332.09 PRESS = 0.0
- Etot = -16.9846 EKtot = 29.3667 EPtot = -46.3513
- BOND = 6.1639 ANGLE = 29.6331 DIHED = 23.3884
- 1-4 NB = 5.9954 1-4 EEL = 278.1808 VDWAALS = -0.0339
- EELEC = -389.6789 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.838276 -1.088467 0.290838
- | RE_POSITION Moving by 1.674629 -2.405709 -1.678449
- | RE_POSITION Moving by 2.196469 -1.366263 0.035289
- | RE_POSITION Moving by 2.525033 0.438224 0.127286
- | RE_POSITION Moving by -0.777265 -3.490383 -0.841249
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 340.37 PRESS = 0.0
- Etot = -22.5497 EKtot = 30.0989 EPtot = -52.6486
- BOND = 8.0163 ANGLE = 16.2857 DIHED = 22.6322
- 1-4 NB = 8.3401 1-4 EEL = 287.2415 VDWAALS = -1.0761
- EELEC = -394.0883 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.339299 -3.085310 -1.567460
- | RE_POSITION Moving by 0.698267 -0.914846 -0.700812
- | RE_POSITION Moving by -0.832881 -0.647694 -1.446071
- | RE_POSITION Moving by 0.721510 0.319498 2.319409
- | RE_POSITION Moving by 2.074691 1.574315 1.070568
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 258.76 PRESS = 0.0
- Etot = -28.1578 EKtot = 22.8819 EPtot = -51.0397
- BOND = 3.5004 ANGLE = 19.6873 DIHED = 26.9049
- 1-4 NB = 7.7960 1-4 EEL = 285.9721 VDWAALS = 1.7977
- EELEC = -396.6981 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.571022 0.764716 -0.027027
- | RE_POSITION Moving by 2.784455 -2.568809 -0.103491
- | RE_POSITION Moving by 0.861597 -0.994578 0.173493
- | RE_POSITION Moving by 1.648284 1.318599 -0.293291
- | RE_POSITION Moving by -0.666402 0.023894 2.809147
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 332.02 PRESS = 0.0
- Etot = -24.3445 EKtot = 29.3607 EPtot = -53.7052
- BOND = 8.5342 ANGLE = 22.6518 DIHED = 22.3723
- 1-4 NB = 7.5838 1-4 EEL = 287.3317 VDWAALS = 2.3011
- EELEC = -404.4801 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.832199 1.408117 0.367386
- | RE_POSITION Moving by -0.952414 1.838617 0.800489
- | RE_POSITION Moving by -2.480034 1.661078 -0.459154
- | RE_POSITION Moving by -2.330444 1.531060 -2.032627
- | RE_POSITION Moving by 1.714542 -1.891403 -4.076551
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 297.33 PRESS = 0.0
- Etot = -25.0072 EKtot = 26.2928 EPtot = -51.2999
- BOND = 7.9993 ANGLE = 19.3225 DIHED = 21.9726
- 1-4 NB = 7.2493 1-4 EEL = 280.3668 VDWAALS = 0.8305
- EELEC = -389.0410 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.912352 -0.333150 -3.022534
- | RE_POSITION Moving by 1.791570 -0.889054 1.036812
- | RE_POSITION Moving by 1.730564 -0.265688 0.726095
- | RE_POSITION Moving by 2.853455 -0.634177 2.783111
- | RE_POSITION Moving by -2.090613 1.285815 -0.379116
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 323.29 PRESS = 0.0
- Etot = -22.3154 EKtot = 28.5883 EPtot = -50.9037
- BOND = 8.2259 ANGLE = 20.2419 DIHED = 32.5417
- 1-4 NB = 5.1065 1-4 EEL = 286.2556 VDWAALS = 4.3196
- EELEC = -407.5948 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.298305 0.268194 1.268315
- | RE_POSITION Moving by -0.271655 -2.482338 0.643025
- | RE_POSITION Moving by -0.632848 -1.654388 -0.694006
- | RE_POSITION Moving by 0.372818 0.692850 1.128809
- | RE_POSITION Moving by -1.113161 -2.386778 0.422757
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 302.29 PRESS = 0.0
- Etot = -8.9627 EKtot = 26.7317 EPtot = -35.6944
- BOND = 8.9019 ANGLE = 27.9059 DIHED = 30.6092
- 1-4 NB = 7.2224 1-4 EEL = 279.6635 VDWAALS = 8.5678
- EELEC = -398.5651 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.424043 -1.506025 2.819542
- | RE_POSITION Moving by -1.469350 -0.547716 -0.895000
- | RE_POSITION Moving by -0.040143 0.602031 1.360050
- | RE_POSITION Moving by 0.102323 -0.526185 -1.995929
- | RE_POSITION Moving by -2.617535 0.086457 1.772305
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 261.24 PRESS = 0.0
- Etot = -28.2394 EKtot = 23.1014 EPtot = -51.3408
- BOND = 9.4187 ANGLE = 14.9458 DIHED = 33.5688
- 1-4 NB = 4.7422 1-4 EEL = 282.0090 VDWAALS = 1.3127
- EELEC = -397.3380 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.243887 -0.055902 -1.479914
- | RE_POSITION Moving by -0.773962 -1.539057 1.873617
- | RE_POSITION Moving by -0.064069 -1.766106 2.665003
- | RE_POSITION Moving by 2.874859 -0.070265 -0.688596
- | RE_POSITION Moving by 0.420664 -1.808725 -0.300674
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 226.11 PRESS = 0.0
- Etot = -34.6414 EKtot = 19.9945 EPtot = -54.6359
- BOND = 5.5220 ANGLE = 18.7553 DIHED = 31.9172
- 1-4 NB = 6.0604 1-4 EEL = 284.9994 VDWAALS = 2.2737
- EELEC = -404.1639 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.374281 -1.425578 -1.605605
- | RE_POSITION Moving by 3.235777 -3.410183 -1.914718
- | RE_POSITION Moving by -0.259275 -3.251983 -0.128218
- | RE_POSITION Moving by -1.154165 -1.801475 0.013859
- | RE_POSITION Moving by -0.828918 0.508834 -0.481048
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 314.17 PRESS = 0.0
- Etot = -26.1246 EKtot = 27.7818 EPtot = -53.9063
- BOND = 6.3444 ANGLE = 16.3069 DIHED = 30.3718
- 1-4 NB = 3.8475 1-4 EEL = 281.4222 VDWAALS = 2.1716
- EELEC = -394.3707 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.911988 0.144694 1.461920
- | RE_POSITION Moving by -1.331723 -0.231258 -1.025136
- | RE_POSITION Moving by -2.189812 1.490230 2.319858
- | RE_POSITION Moving by 0.290735 -1.951259 2.203578
- | RE_POSITION Moving by -0.442126 -0.411748 0.727048
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 310.93 PRESS = 0.0
- Etot = -20.9363 EKtot = 27.4959 EPtot = -48.4322
- BOND = 8.0242 ANGLE = 25.4781 DIHED = 28.4649
- 1-4 NB = 5.5625 1-4 EEL = 286.5725 VDWAALS = 7.6417
- EELEC = -410.1760 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.124677 -1.865957 0.452519
- | RE_POSITION Moving by 2.632817 -0.899432 -1.612378
- | RE_POSITION Moving by 0.903604 0.158443 -0.790017
- | RE_POSITION Moving by -2.699980 -1.095478 -0.592173
- | RE_POSITION Moving by -5.959384 0.180647 0.343377
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 269.28 PRESS = 0.0
- Etot = -26.1357 EKtot = 23.8122 EPtot = -49.9479
- BOND = 5.2079 ANGLE = 23.6791 DIHED = 28.6408
- 1-4 NB = 4.2131 1-4 EEL = 275.9928 VDWAALS = 3.2125
- EELEC = -390.8941 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.585423 1.028512 0.963321
- | RE_POSITION Moving by 2.119307 0.191061 -0.081840
- | RE_POSITION Moving by 0.329325 0.406742 -0.042565
- | RE_POSITION Moving by -0.264988 -1.655939 1.925078
- | RE_POSITION Moving by 1.476788 1.498151 -1.086802
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 299.22 PRESS = 0.0
- Etot = -22.4479 EKtot = 26.4599 EPtot = -48.9078
- BOND = 9.7594 ANGLE = 21.7390 DIHED = 29.9630
- 1-4 NB = 5.4197 1-4 EEL = 284.4731 VDWAALS = 7.5802
- EELEC = -407.8422 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.179123 0.172789 1.488708
- | RE_POSITION Moving by -0.111590 0.349866 1.127441
- | RE_POSITION Moving by -1.592187 -0.308484 0.743271
- | RE_POSITION Moving by 1.633390 1.806516 -0.169562
- | RE_POSITION Moving by 1.862637 0.731095 -0.244468
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 225.00 PRESS = 0.0
- Etot = -33.5677 EKtot = 19.8969 EPtot = -53.4646
- BOND = 6.9543 ANGLE = 17.5678 DIHED = 27.6925
- 1-4 NB = 4.6734 1-4 EEL = 275.5155 VDWAALS = 2.5004
- EELEC = -388.3686 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.304420 -0.770679 -0.606917
- | RE_POSITION Moving by -0.177700 0.454828 -2.623087
- | RE_POSITION Moving by 3.146016 -0.447613 0.957571
- | RE_POSITION Moving by -1.292947 0.667921 -0.803591
- | RE_POSITION Moving by -0.803181 -0.101547 -2.229055
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 316.80 PRESS = 0.0
- Etot = -13.7697 EKtot = 28.0146 EPtot = -41.7843
- BOND = 8.7840 ANGLE = 28.0035 DIHED = 36.3635
- 1-4 NB = 3.8375 1-4 EEL = 279.2415 VDWAALS = -2.6064
- EELEC = -395.4079 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.724751 0.356297 -2.983963
- | RE_POSITION Moving by 0.177905 1.381197 0.329497
- | RE_POSITION Moving by -0.476344 1.251527 -0.360689
- | RE_POSITION Moving by -2.613630 1.849096 -2.788632
- | RE_POSITION Moving by 1.499985 0.835964 -2.010192
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 303.09 PRESS = 0.0
- Etot = -14.3819 EKtot = 26.8021 EPtot = -41.1840
- BOND = 15.0952 ANGLE = 20.6986 DIHED = 30.9528
- 1-4 NB = 5.4248 1-4 EEL = 282.0656 VDWAALS = 6.6913
- EELEC = -402.1124 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.129357 0.945668 -0.912987
- | RE_POSITION Moving by 1.892260 -1.242942 0.545093
- | RE_POSITION Moving by -0.498896 0.289722 -0.110992
- | RE_POSITION Moving by 3.060467 3.116925 2.578592
- | RE_POSITION Moving by -0.236812 0.279064 0.349803
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 291.16 PRESS = 0.0
- Etot = -24.6023 EKtot = 25.7473 EPtot = -50.3495
- BOND = 5.4313 ANGLE = 22.2634 DIHED = 29.9901
- 1-4 NB = 5.1695 1-4 EEL = 283.7740 VDWAALS = 3.5064
- EELEC = -400.4841 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.471614 -1.451036 -0.979535
- | RE_POSITION Moving by 0.503945 -2.753428 0.421396
- | RE_POSITION Moving by -2.545641 -1.319418 1.859106
- | RE_POSITION Moving by 1.872527 -0.020135 -0.250316
- | RE_POSITION Moving by -1.422729 2.541288 -3.826905
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 343.87 PRESS = 0.0
- Etot = -19.6915 EKtot = 30.4084 EPtot = -50.0998
- BOND = 6.7842 ANGLE = 19.6400 DIHED = 31.8200
- 1-4 NB = 6.8831 1-4 EEL = 281.1242 VDWAALS = 3.3096
- EELEC = -399.6610 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.576950 0.600492 -1.870595
- | RE_POSITION Moving by 0.016945 0.390429 0.042312
- | RE_POSITION Moving by 0.186332 0.802548 -0.966074
- | RE_POSITION Moving by -2.465543 -3.350862 1.431143
- | RE_POSITION Moving by -0.294308 -3.409195 0.841975
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 334.76 PRESS = 0.0
- Etot = -20.2416 EKtot = 29.6031 EPtot = -49.8447
- BOND = 9.6407 ANGLE = 17.7590 DIHED = 27.8959
- 1-4 NB = 4.2492 1-4 EEL = 275.1816 VDWAALS = 3.3492
- EELEC = -387.9202 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.722440 -1.908047 0.815705
- | RE_POSITION Moving by 1.015878 0.258555 -0.671388
- | RE_POSITION Moving by -0.697970 -1.279857 -0.572655
- | RE_POSITION Moving by -1.314623 0.398909 -1.802535
- | RE_POSITION Moving by 1.084111 -1.774805 0.365694
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 195.82 PRESS = 0.0
- Etot = -36.5247 EKtot = 17.3163 EPtot = -53.8410
- BOND = 6.3946 ANGLE = 16.3774 DIHED = 30.7409
- 1-4 NB = 6.6461 1-4 EEL = 285.0509 VDWAALS = 5.8893
- EELEC = -404.9402 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.392566 -1.741326 1.324288
- | RE_POSITION Moving by 1.567522 -1.662019 0.129852
- | RE_POSITION Moving by 1.338971 3.625453 0.835344
- | RE_POSITION Moving by 3.631779 2.139042 2.277353
- | RE_POSITION Moving by -1.227442 2.139993 2.495089
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 286.93 PRESS = 0.0
- Etot = -21.3811 EKtot = 25.3732 EPtot = -46.7543
- BOND = 9.4971 ANGLE = 22.4039 DIHED = 27.2381
- 1-4 NB = 6.9633 1-4 EEL = 287.4840 VDWAALS = 5.8123
- EELEC = -406.1530 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.163638 -4.951818 1.021791
- | RE_POSITION Moving by -1.003183 -2.863556 -0.503624
- | RE_POSITION Moving by -2.756640 -3.571312 0.233945
- | RE_POSITION Moving by 1.089775 -0.424016 0.494142
- | RE_POSITION Moving by -0.703938 -1.556054 -0.203482
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 335.03 PRESS = 0.0
- Etot = -23.2517 EKtot = 29.6264 EPtot = -52.8781
- BOND = 3.0220 ANGLE = 17.4873 DIHED = 34.2747
- 1-4 NB = 6.7914 1-4 EEL = 284.6017 VDWAALS = 6.2082
- EELEC = -405.2634 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.723561 -0.074814 -2.146549
- | RE_POSITION Moving by -0.490839 0.693171 -0.894722
- | RE_POSITION Moving by 1.819583 -0.972261 -2.023191
- | RE_POSITION Moving by 1.734349 -0.892107 -0.543341
- | RE_POSITION Moving by -0.774877 -1.210084 -0.326128
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 263.57 PRESS = 0.0
- Etot = -37.3519 EKtot = 23.3071 EPtot = -60.6591
- BOND = 4.9381 ANGLE = 16.6790 DIHED = 29.6936
- 1-4 NB = 4.4508 1-4 EEL = 279.4525 VDWAALS = -0.3662
- EELEC = -395.5069 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.678391 -3.167400 -0.380712
- | RE_POSITION Moving by 1.683127 -1.667948 1.860687
- | RE_POSITION Moving by -0.768007 0.745897 1.899186
- | RE_POSITION Moving by 0.243832 -1.251730 1.870870
- | RE_POSITION Moving by 1.387514 0.307395 1.022472
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 288.89 PRESS = 0.0
- Etot = -32.7665 EKtot = 25.5467 EPtot = -58.3133
- BOND = 4.6190 ANGLE = 14.5890 DIHED = 27.5473
- 1-4 NB = 5.7508 1-4 EEL = 280.8994 VDWAALS = 5.4307
- EELEC = -397.1494 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.616550 -0.507997 2.290420
- | RE_POSITION Moving by 0.497984 -0.650574 -0.351637
- | RE_POSITION Moving by -1.190126 -1.018818 0.060032
- | RE_POSITION Moving by 0.215623 0.829062 0.522806
- | RE_POSITION Moving by 1.566184 0.987670 1.815971
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 276.14 PRESS = 0.0
- Etot = -23.0794 EKtot = 24.4187 EPtot = -47.4982
- BOND = 10.6513 ANGLE = 20.3419 DIHED = 29.9341
- 1-4 NB = 4.9752 1-4 EEL = 284.3652 VDWAALS = 4.1110
- EELEC = -401.8769 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.109946 -3.082039 0.254117
- | RE_POSITION Moving by 1.860100 -2.605462 -0.590537
- | RE_POSITION Moving by 0.027564 -4.063054 -0.203369
- | RE_POSITION Moving by 0.899626 1.627799 -2.156657
- | RE_POSITION Moving by 0.435968 0.448568 -1.555299
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 308.24 PRESS = 0.0
- Etot = -22.3200 EKtot = 27.2574 EPtot = -49.5773
- BOND = 4.7763 ANGLE = 22.1202 DIHED = 32.3645
- 1-4 NB = 5.1728 1-4 EEL = 279.7514 VDWAALS = 0.7131
- EELEC = -394.4757 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.253154 -1.410724 -0.937392
- | RE_POSITION Moving by 1.144564 -1.178686 0.779507
- | RE_POSITION Moving by 0.545417 -0.553601 1.281397
- | RE_POSITION Moving by -1.455460 0.691517 1.808247
- | RE_POSITION Moving by 0.246629 0.956561 2.518466
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 317.53 PRESS = 0.0
- Etot = -25.2315 EKtot = 28.0790 EPtot = -53.3106
- BOND = 5.1739 ANGLE = 16.6971 DIHED = 29.1112
- 1-4 NB = 5.0589 1-4 EEL = 279.7805 VDWAALS = 3.2456
- EELEC = -392.3777 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.237451 2.246111 1.204583
- | RE_POSITION Moving by 3.201905 -0.300509 0.503221
- | RE_POSITION Moving by 2.039865 0.307857 1.196759
- | RE_POSITION Moving by -1.788849 0.512619 1.150736
- | RE_POSITION Moving by -0.497324 0.177524 2.296083
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 365.34 PRESS = 0.0
- Etot = -18.6170 EKtot = 32.3069 EPtot = -50.9238
- BOND = 5.1440 ANGLE = 20.3849 DIHED = 31.8917
- 1-4 NB = 5.9786 1-4 EEL = 282.4323 VDWAALS = 6.8454
- EELEC = -403.6009 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.943153 1.036706 0.397775
- | RE_POSITION Moving by -0.421845 1.387196 2.652209
- | RE_POSITION Moving by 1.897324 0.279390 0.527728
- | RE_POSITION Moving by -0.111174 -0.760808 -2.205884
- | RE_POSITION Moving by -2.495640 -1.186295 0.364059
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 274.03 PRESS = 0.0
- Etot = -29.7566 EKtot = 24.2329 EPtot = -53.9895
- BOND = 4.3787 ANGLE = 20.1623 DIHED = 28.3407
- 1-4 NB = 5.8912 1-4 EEL = 280.6836 VDWAALS = 4.8699
- EELEC = -398.3158 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.231450 -0.320500 1.029376
- | RE_POSITION Moving by -0.843473 -1.147906 0.971054
- | RE_POSITION Moving by 1.495683 -1.949658 0.577920
- | RE_POSITION Moving by 0.575856 -0.140988 -0.762740
- | RE_POSITION Moving by 1.739680 0.882415 -1.044481
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 377.66 PRESS = 0.0
- Etot = -18.1311 EKtot = 33.3963 EPtot = -51.5274
- BOND = 7.1786 ANGLE = 20.8892 DIHED = 29.5796
- 1-4 NB = 4.7624 1-4 EEL = 277.8221 VDWAALS = -1.2069
- EELEC = -390.5525 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.356300 -1.601041 1.041774
- | RE_POSITION Moving by 0.925405 -0.727524 -0.024137
- | RE_POSITION Moving by -0.282484 -1.390781 -0.366036
- | RE_POSITION Moving by -0.331451 -4.154634 1.166205
- | RE_POSITION Moving by -1.851640 -0.229095 1.851134
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 353.83 PRESS = 0.0
- Etot = -20.5303 EKtot = 31.2888 EPtot = -51.8191
- BOND = 9.0683 ANGLE = 18.9173 DIHED = 31.6415
- 1-4 NB = 5.8359 1-4 EEL = 281.4974 VDWAALS = 3.9651
- EELEC = -402.7445 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.884404 0.787412 0.029183
- | RE_POSITION Moving by 0.964080 1.031342 0.501895
- | RE_POSITION Moving by -2.634350 0.294154 2.631814
- | RE_POSITION Moving by -0.187257 -1.575496 -0.423066
- | RE_POSITION Moving by -2.415924 2.794018 0.395721
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 377.95 PRESS = 0.0
- Etot = -20.7307 EKtot = 33.4224 EPtot = -54.1531
- BOND = 9.8337 ANGLE = 14.6665 DIHED = 29.3137
- 1-4 NB = 4.4319 1-4 EEL = 274.6586 VDWAALS = -1.4445
- EELEC = -385.6129 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.250267 1.760723 -0.886863
- | RE_POSITION Moving by 1.047559 -2.227022 1.380755
- | RE_POSITION Moving by 0.619595 -2.585135 -0.183472
- | RE_POSITION Moving by 1.481738 1.099687 -2.060194
- | RE_POSITION Moving by 3.487566 0.014981 -0.756440
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 326.97 PRESS = 0.0
- Etot = -19.5645 EKtot = 28.9139 EPtot = -48.4784
- BOND = 5.8964 ANGLE = 25.7693 DIHED = 29.5233
- 1-4 NB = 7.4619 1-4 EEL = 285.9668 VDWAALS = 2.3817
- EELEC = -405.4779 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.272586 0.259076 -1.506315
- | RE_POSITION Moving by -1.650083 -2.982855 0.023698
- | RE_POSITION Moving by -1.990900 -0.520289 2.053890
- | RE_POSITION Moving by -1.571805 0.762813 -1.289115
- | RE_POSITION Moving by 1.389742 -0.103086 0.221412
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 319.64 PRESS = 0.0
- Etot = -22.7943 EKtot = 28.2659 EPtot = -51.0601
- BOND = 9.6331 ANGLE = 17.0893 DIHED = 30.0574
- 1-4 NB = 5.9640 1-4 EEL = 286.9370 VDWAALS = 1.2037
- EELEC = -401.9447 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.014737 3.510699 -2.099126
- | RE_POSITION Moving by 1.583213 -0.867427 -1.629248
- | RE_POSITION Moving by -1.711578 0.552380 1.262278
- | RE_POSITION Moving by 1.176059 0.043803 -0.420392
- | RE_POSITION Moving by 1.031607 -1.373353 -0.544663
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 326.97 PRESS = 0.0
- Etot = -24.7235 EKtot = 28.9144 EPtot = -53.6379
- BOND = 12.2964 ANGLE = 18.1469 DIHED = 27.4437
- 1-4 NB = 5.0707 1-4 EEL = 278.4363 VDWAALS = 1.5917
- EELEC = -396.6236 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.208074 -0.180156 2.113345
- | RE_POSITION Moving by -1.092258 0.874855 -0.179896
- | RE_POSITION Moving by -0.171203 -2.185518 1.636170
- | RE_POSITION Moving by -0.808718 -1.555407 -1.307227
- | RE_POSITION Moving by 0.243270 0.123450 -1.104217
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 266.82 PRESS = 0.0
- Etot = -33.8690 EKtot = 23.5950 EPtot = -57.4640
- BOND = 6.4593 ANGLE = 13.5478 DIHED = 28.8890
- 1-4 NB = 6.0126 1-4 EEL = 284.9949 VDWAALS = 10.6403
- EELEC = -408.0080 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.949112 -0.027391 0.098392
- | RE_POSITION Moving by 0.938026 0.461020 1.307019
- | RE_POSITION Moving by 0.180540 -0.145035 0.320297
- | RE_POSITION Moving by -0.006941 2.041132 1.803566
- | RE_POSITION Moving by -3.424877 -1.281235 -0.295487
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 246.20 PRESS = 0.0
- Etot = -25.8549 EKtot = 21.7713 EPtot = -47.6262
- BOND = 5.8677 ANGLE = 14.7434 DIHED = 30.4476
- 1-4 NB = 7.2639 1-4 EEL = 284.9587 VDWAALS = -1.0631
- EELEC = -389.8443 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.232512 -0.898179 0.405430
- | RE_POSITION Moving by -0.873880 0.201932 -1.871280
- | RE_POSITION Moving by -0.591000 0.578914 -0.109668
- | RE_POSITION Moving by 0.338264 1.880154 -1.142044
- | RE_POSITION Moving by 0.130967 1.475468 -0.450836
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 291.86 PRESS = 0.0
- Etot = -30.5377 EKtot = 25.8090 EPtot = -56.3467
- BOND = 6.9538 ANGLE = 15.8786 DIHED = 37.4777
- 1-4 NB = 5.3154 1-4 EEL = 277.4202 VDWAALS = 4.0031
- EELEC = -403.3954 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.398337 2.365760 0.422055
- | RE_POSITION Moving by -3.623925 -1.187317 1.467173
- | RE_POSITION Moving by 0.960216 1.159481 -2.800784
- | RE_POSITION Moving by 0.604259 2.369737 -3.116943
- | RE_POSITION Moving by -1.309942 -0.681348 -3.694629
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 298.24 PRESS = 0.0
- Etot = -29.9668 EKtot = 26.3737 EPtot = -56.3404
- BOND = 8.7442 ANGLE = 19.4716 DIHED = 30.0800
- 1-4 NB = 4.9145 1-4 EEL = 273.7483 VDWAALS = 5.7365
- EELEC = -399.0355 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.763565 -1.426331 -0.873046
- | RE_POSITION Moving by -1.780153 1.905035 -1.448317
- | RE_POSITION Moving by -1.050342 1.459798 1.794268
- | RE_POSITION Moving by 2.041941 -0.574194 2.408746
- | RE_POSITION Moving by -0.251067 1.994705 -0.634407
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 261.46 PRESS = 0.0
- Etot = -26.1015 EKtot = 23.1211 EPtot = -49.2226
- BOND = 8.8534 ANGLE = 19.6317 DIHED = 26.5675
- 1-4 NB = 6.8653 1-4 EEL = 289.7313 VDWAALS = 0.2648
- EELEC = -401.1366 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.864677 -1.277674 -2.129848
- | RE_POSITION Moving by -1.713667 -3.205133 1.850894
- | RE_POSITION Moving by -1.507021 -0.388743 0.981093
- | RE_POSITION Moving by 0.174058 2.269682 -2.913022
- | RE_POSITION Moving by -0.795867 -0.202955 -0.422477
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 310.41 PRESS = 0.0
- Etot = -21.6589 EKtot = 27.4493 EPtot = -49.1082
- BOND = 6.3344 ANGLE = 19.5695 DIHED = 28.0377
- 1-4 NB = 7.2354 1-4 EEL = 280.4935 VDWAALS = 1.3652
- EELEC = -392.1440 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.346618 -1.237558 1.755342
- | RE_POSITION Moving by -2.220605 0.995824 0.708365
- | RE_POSITION Moving by -0.946734 0.691082 1.356174
- | RE_POSITION Moving by -2.012050 -0.773726 1.785017
- | RE_POSITION Moving by -1.109702 -0.285102 -0.935785
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 308.97 PRESS = 0.0
- Etot = -21.7163 EKtot = 27.3220 EPtot = -49.0383
- BOND = 5.7756 ANGLE = 17.6497 DIHED = 29.6404
- 1-4 NB = 7.8190 1-4 EEL = 285.0126 VDWAALS = 11.6530
- EELEC = -406.5887 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.001870 -0.286032 1.125447
- | RE_POSITION Moving by 2.187815 -0.562763 -1.546372
- | RE_POSITION Moving by 1.317906 -0.970518 -1.385705
- | RE_POSITION Moving by 1.606929 -1.183860 0.073949
- | RE_POSITION Moving by -1.494752 0.985407 -2.231401
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 412.75 PRESS = 0.0
- Etot = -11.9389 EKtot = 36.4994 EPtot = -48.4383
- BOND = 5.2429 ANGLE = 18.7467 DIHED = 34.9926
- 1-4 NB = 6.1213 1-4 EEL = 280.7539 VDWAALS = 4.0033
- EELEC = -398.2990 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.306764 1.824312 -1.866883
- | RE_POSITION Moving by 0.768287 1.736598 0.961764
- | RE_POSITION Moving by -0.801718 0.565659 3.303808
- | RE_POSITION Moving by -0.736180 1.716233 2.982253
- | RE_POSITION Moving by 0.950105 0.817576 0.963232
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 248.61 PRESS = 0.0
- Etot = -37.0931 EKtot = 21.9843 EPtot = -59.0774
- BOND = 8.7221 ANGLE = 13.5969 DIHED = 27.8548
- 1-4 NB = 5.5447 1-4 EEL = 283.4904 VDWAALS = 6.2909
- EELEC = -404.5773 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.245010 0.281702 -0.387373
- | RE_POSITION Moving by -1.990183 2.879270 1.334926
- | RE_POSITION Moving by 2.205018 0.817249 0.844883
- | RE_POSITION Moving by 1.577647 0.116651 -1.740905
- | RE_POSITION Moving by -0.134884 -1.486096 -0.556300
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 242.88 PRESS = 0.0
- Etot = -23.3161 EKtot = 21.4776 EPtot = -44.7937
- BOND = 11.1141 ANGLE = 18.0157 DIHED = 30.4483
- 1-4 NB = 5.7034 1-4 EEL = 277.4630 VDWAALS = -3.5011
- EELEC = -384.0372 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.227203 2.965893 1.980588
- | RE_POSITION Moving by 0.427130 -1.206871 2.397103
- | RE_POSITION Moving by 0.714557 1.067684 0.480694
- | RE_POSITION Moving by 0.416287 1.022617 -0.418425
- | RE_POSITION Moving by 1.146564 0.496214 0.473570
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 268.33 PRESS = 0.0
- Etot = -26.7329 EKtot = 23.7283 EPtot = -50.4612
- BOND = 9.1746 ANGLE = 15.5245 DIHED = 25.9812
- 1-4 NB = 6.9648 1-4 EEL = 283.7037 VDWAALS = -2.7483
- EELEC = -389.0615 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.603651 0.827287 -0.945352
- | RE_POSITION Moving by -1.404369 -2.884557 -1.006033
- | RE_POSITION Moving by -5.627982 0.521099 1.848636
- | RE_POSITION Moving by -0.119859 0.539611 1.295531
- | RE_POSITION Moving by 0.100935 3.261847 -0.281523
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 320.83 PRESS = 0.0
- Etot = -24.8109 EKtot = 28.3708 EPtot = -53.1817
- BOND = 11.3022 ANGLE = 16.3980 DIHED = 31.1171
- 1-4 NB = 4.8401 1-4 EEL = 279.7721 VDWAALS = 2.2534
- EELEC = -398.8645 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.776129 2.733536 3.339618
- | RE_POSITION Moving by -0.047963 1.805768 2.618586
- | RE_POSITION Moving by -0.073973 1.024861 1.026393
- | RE_POSITION Moving by -0.928679 1.410032 1.147068
- | RE_POSITION Moving by 0.243088 1.090201 0.889703
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 235.27 PRESS = 0.0
- Etot = -34.8882 EKtot = 20.8045 EPtot = -55.6928
- BOND = 7.3642 ANGLE = 18.2810 DIHED = 26.5445
- 1-4 NB = 5.7619 1-4 EEL = 278.6296 VDWAALS = 6.5077
- EELEC = -398.7816 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.055296 0.322047 0.077287
- | RE_POSITION Moving by 1.969502 -1.608567 -0.462826
- | RE_POSITION Moving by 3.572545 -0.870532 1.291459
- | RE_POSITION Moving by -1.167289 0.895929 2.199973
- | RE_POSITION Moving by 1.799729 -1.404932 0.254774
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 225.35 PRESS = 0.0
- Etot = -29.7474 EKtot = 19.9274 EPtot = -49.6748
- BOND = 7.4354 ANGLE = 17.7137 DIHED = 34.7778
- 1-4 NB = 4.6004 1-4 EEL = 276.5556 VDWAALS = 4.4448
- EELEC = -395.2025 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.327981 0.564234 -0.207654
- | RE_POSITION Moving by 0.058503 -0.317937 0.149406
- | RE_POSITION Moving by -0.105557 -2.116816 -0.902163
- | RE_POSITION Moving by -2.218145 -1.393487 0.239707
- | RE_POSITION Moving by -0.331756 -0.242515 1.720409
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 248.24 PRESS = 0.0
- Etot = -27.8786 EKtot = 21.9517 EPtot = -49.8302
- BOND = 9.2682 ANGLE = 19.4442 DIHED = 30.9138
- 1-4 NB = 5.1592 1-4 EEL = 279.3390 VDWAALS = 5.7149
- EELEC = -399.6694 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.731715 3.081530 2.683560
- | RE_POSITION Moving by -0.766595 2.400983 0.610980
- | RE_POSITION Moving by -0.466675 1.879575 -0.399797
- | RE_POSITION Moving by 1.865439 -2.693064 0.992868
- | RE_POSITION Moving by -0.041701 -4.556853 1.034863
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 284.56 PRESS = 0.0
- Etot = -22.1201 EKtot = 25.1634 EPtot = -47.2835
- BOND = 6.4824 ANGLE = 20.9822 DIHED = 31.3107
- 1-4 NB = 5.4191 1-4 EEL = 275.6130 VDWAALS = 7.0342
- EELEC = -394.1250 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.411094 -1.689829 -1.365238
- | RE_POSITION Moving by 1.311140 0.089867 1.594185
- | RE_POSITION Moving by 0.844541 -2.012099 -0.489243
- | RE_POSITION Moving by 0.493606 -1.877167 -1.904841
- | RE_POSITION Moving by 3.396967 -2.190097 -2.022047
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 248.09 PRESS = 0.0
- Etot = -33.7926 EKtot = 21.9385 EPtot = -55.7311
- BOND = 8.1928 ANGLE = 13.9835 DIHED = 30.6437
- 1-4 NB = 5.0777 1-4 EEL = 283.1157 VDWAALS = 2.3000
- EELEC = -399.0447 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.742841 -0.985656 0.378332
- | RE_POSITION Moving by 0.003675 -1.561099 2.974681
- | RE_POSITION Moving by 0.233439 0.730828 1.320963
- | RE_POSITION Moving by -2.089144 -0.970743 1.250182
- | RE_POSITION Moving by 0.407846 -2.915898 1.648769
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 258.94 PRESS = 0.0
- Etot = -26.8662 EKtot = 22.8982 EPtot = -49.7644
- BOND = 6.4480 ANGLE = 19.2693 DIHED = 29.7702
- 1-4 NB = 7.2632 1-4 EEL = 280.1439 VDWAALS = 1.5243
- EELEC = -394.1832 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.324939 -2.276145 0.821380
- | RE_POSITION Moving by 1.065695 -0.157037 -1.553573
- | RE_POSITION Moving by -0.587429 -0.943653 1.710539
- | RE_POSITION Moving by 1.685352 -2.211334 0.921092
- | RE_POSITION Moving by 0.599575 0.101050 -1.688452
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 296.13 PRESS = 0.0
- Etot = -25.5460 EKtot = 26.1869 EPtot = -51.7328
- BOND = 5.4130 ANGLE = 22.3483 DIHED = 32.0157
- 1-4 NB = 5.5280 1-4 EEL = 282.5154 VDWAALS = 8.7019
- EELEC = -408.2551 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.067074 -0.872714 -0.742504
- | RE_POSITION Moving by -1.558042 0.503340 0.685520
- | RE_POSITION Moving by -1.286202 0.391052 1.408421
- | RE_POSITION Moving by -2.078609 0.702483 0.862381
- | RE_POSITION Moving by -1.394915 2.170572 -0.384208
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 279.78 PRESS = 0.0
- Etot = -28.8421 EKtot = 24.7414 EPtot = -53.5834
- BOND = 3.9688 ANGLE = 18.0171 DIHED = 36.0428
- 1-4 NB = 4.9344 1-4 EEL = 277.5076 VDWAALS = 8.1547
- EELEC = -402.2089 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.348992 0.534349 -2.097264
- | RE_POSITION Moving by -2.616958 -0.010821 -0.739867
- | RE_POSITION Moving by -1.130726 -2.257632 0.710584
- | RE_POSITION Moving by -1.221723 -2.766067 -0.496905
- | RE_POSITION Moving by -0.234075 -0.053770 0.986655
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 302.95 PRESS = 0.0
- Etot = -21.1149 EKtot = 26.7900 EPtot = -47.9049
- BOND = 10.6349 ANGLE = 15.7834 DIHED = 33.7885
- 1-4 NB = 4.2739 1-4 EEL = 279.6644 VDWAALS = 10.5131
- EELEC = -402.5630 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.122313 -0.797596 0.694732
- | RE_POSITION Moving by -1.578916 -2.176842 0.675304
- | RE_POSITION Moving by -1.622517 2.776697 1.431546
- | RE_POSITION Moving by -1.162812 -1.248151 0.120190
- | RE_POSITION Moving by -0.668621 -1.002224 1.764614
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 317.97 PRESS = 0.0
- Etot = -27.1107 EKtot = 28.1180 EPtot = -55.2286
- BOND = 3.3813 ANGLE = 19.3457 DIHED = 26.8334
- 1-4 NB = 7.4570 1-4 EEL = 283.5870 VDWAALS = 6.9394
- EELEC = -402.7725 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.511515 0.557035 1.255150
- | RE_POSITION Moving by 2.079471 -0.864142 0.838751
- | RE_POSITION Moving by -0.289499 1.252752 0.803186
- | RE_POSITION Moving by -1.579582 -2.285411 -1.617009
- | RE_POSITION Moving by 0.831244 -0.565879 0.222623
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 311.31 PRESS = 0.0
- Etot = -22.9332 EKtot = 27.5295 EPtot = -50.4627
- BOND = 6.1347 ANGLE = 19.0356 DIHED = 33.3610
- 1-4 NB = 5.8560 1-4 EEL = 283.4954 VDWAALS = 9.5769
- EELEC = -407.9224 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.226755 -2.576472 -1.170365
- | RE_POSITION Moving by 1.278071 1.149413 0.305459
- | RE_POSITION Moving by -1.787199 -0.141309 1.596743
- | RE_POSITION Moving by 0.028231 -1.159392 1.036448
- | RE_POSITION Moving by -1.589892 0.010141 -2.798463
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 334.82 PRESS = 0.0
- Etot = -13.5292 EKtot = 29.6083 EPtot = -43.1375
- BOND = 11.4129 ANGLE = 22.5397 DIHED = 35.5051
- 1-4 NB = 6.0009 1-4 EEL = 277.5998 VDWAALS = 3.2102
- EELEC = -399.4062 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.340487 -0.466464 -2.423153
- | RE_POSITION Moving by -0.887482 0.105963 2.279651
- | RE_POSITION Moving by -0.769888 -0.326084 -0.045093
- | RE_POSITION Moving by -2.182165 -0.321668 -2.798625
- | RE_POSITION Moving by -0.595973 0.710539 -0.953063
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 222.04 PRESS = 0.0
- Etot = -35.6687 EKtot = 19.6351 EPtot = -55.3039
- BOND = 5.0650 ANGLE = 14.9702 DIHED = 28.9180
- 1-4 NB = 5.8462 1-4 EEL = 278.8724 VDWAALS = 7.3571
- EELEC = -396.3328 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.517785 0.216154 -1.293646
- | RE_POSITION Moving by 0.677056 -0.426373 -2.184711
- | RE_POSITION Moving by 1.179902 0.247810 -0.846814
- | RE_POSITION Moving by 1.505195 -0.022950 -0.466150
- | RE_POSITION Moving by 1.094975 -2.630294 1.101703
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 308.65 PRESS = 0.0
- Etot = -24.0995 EKtot = 27.2935 EPtot = -51.3930
- BOND = 9.5034 ANGLE = 17.0117 DIHED = 25.5757
- 1-4 NB = 6.9438 1-4 EEL = 283.8749 VDWAALS = 3.5921
- EELEC = -397.8945 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.094268 0.044791 1.368173
- | RE_POSITION Moving by 0.696657 0.358357 0.163458
- | RE_POSITION Moving by -0.578287 -0.924194 -1.832590
- | RE_POSITION Moving by 1.333330 -0.596860 0.120601
- | RE_POSITION Moving by -2.250709 2.325223 0.254936
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 335.63 PRESS = 0.0
- Etot = -23.7638 EKtot = 29.6796 EPtot = -53.4434
- BOND = 5.7880 ANGLE = 17.5494 DIHED = 29.6510
- 1-4 NB = 4.6333 1-4 EEL = 275.0574 VDWAALS = 3.8610
- EELEC = -389.9835 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.031390 0.116443 2.512415
- | RE_POSITION Moving by -0.031733 1.170965 1.673699
- | RE_POSITION Moving by 3.259075 2.209384 -0.099739
- | RE_POSITION Moving by 1.748373 -2.282570 -2.286121
- | RE_POSITION Moving by 0.431726 -0.394180 -2.074778
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 396.21 PRESS = 0.0
- Etot = -15.8716 EKtot = 35.0368 EPtot = -50.9084
- BOND = 8.6178 ANGLE = 20.2669 DIHED = 27.7684
- 1-4 NB = 5.3299 1-4 EEL = 277.9019 VDWAALS = 1.6627
- EELEC = -392.4560 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.774505 0.519770 -1.589920
- | RE_POSITION Moving by -0.972702 0.782042 -0.855233
- | RE_POSITION Moving by -1.469844 -0.414934 -0.144030
- | RE_POSITION Moving by -1.565344 1.888063 1.306612
- | RE_POSITION Moving by -1.710587 2.693488 -4.507593
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 372.72 PRESS = 0.0
- Etot = -14.3638 EKtot = 32.9594 EPtot = -47.3232
- BOND = 7.2496 ANGLE = 26.9965 DIHED = 27.2229
- 1-4 NB = 6.7359 1-4 EEL = 276.9070 VDWAALS = 7.3510
- EELEC = -399.7862 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.574534 -1.256503 -1.274730
- | RE_POSITION Moving by 1.589487 2.247286 -2.482196
- | RE_POSITION Moving by 1.319881 -0.881317 -0.894624
- | RE_POSITION Moving by -0.184548 0.380099 1.375382
- | RE_POSITION Moving by -3.363004 1.957471 0.628443
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 364.65 PRESS = 0.0
- Etot = -22.0087 EKtot = 32.2459 EPtot = -54.2547
- BOND = 7.1547 ANGLE = 20.7783 DIHED = 28.3206
- 1-4 NB = 4.6075 1-4 EEL = 280.6133 VDWAALS = 4.7974
- EELEC = -400.5265 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.085254 -0.231880 0.078966
- | RE_POSITION Moving by 0.643713 1.883687 0.803163
- | RE_POSITION Moving by -0.727209 -1.389389 -0.818025
- | RE_POSITION Moving by -1.153789 -1.625919 0.583019
- | RE_POSITION Moving by 0.066254 1.148095 -1.343768
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 288.20 PRESS = 0.0
- Etot = -26.1444 EKtot = 25.4855 EPtot = -51.6299
- BOND = 12.2936 ANGLE = 15.4163 DIHED = 29.2586
- 1-4 NB = 5.8662 1-4 EEL = 280.4700 VDWAALS = 1.4999
- EELEC = -396.4345 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.044852 0.480713 -0.736751
- | RE_POSITION Moving by -2.287352 1.317556 0.016021
- | RE_POSITION Moving by -2.230884 0.350198 1.556688
- | RE_POSITION Moving by -0.829640 -1.203990 -1.520436
- | RE_POSITION Moving by 0.728462 -1.667068 0.495210
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 344.06 PRESS = 0.0
- Etot = -15.3629 EKtot = 30.4249 EPtot = -45.7878
- BOND = 11.3314 ANGLE = 17.8599 DIHED = 28.0542
- 1-4 NB = 7.5017 1-4 EEL = 282.5042 VDWAALS = 7.8717
- EELEC = -400.9109 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.274084 -0.137250 2.448098
- | RE_POSITION Moving by -0.056198 1.764220 0.695746
- | RE_POSITION Moving by 1.447892 3.155423 2.018590
- | RE_POSITION Moving by 3.351090 -1.215884 -1.881981
- | RE_POSITION Moving by 1.604750 0.947979 1.953774
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 340.28 PRESS = 0.0
- Etot = -15.7059 EKtot = 30.0910 EPtot = -45.7968
- BOND = 7.3788 ANGLE = 24.6132 DIHED = 30.4470
- 1-4 NB = 5.5722 1-4 EEL = 275.7192 VDWAALS = 7.8181
- EELEC = -397.3453 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.850475 1.951885 2.600085
- | RE_POSITION Moving by -1.688867 0.323233 -2.299460
- | RE_POSITION Moving by 0.131014 0.275812 -1.348352
- | RE_POSITION Moving by -0.071387 0.650585 0.340927
- | RE_POSITION Moving by -1.132604 0.207332 1.527403
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 290.03 PRESS = 0.0
- Etot = -18.0377 EKtot = 25.6477 EPtot = -43.6854
- BOND = 9.9197 ANGLE = 21.3408 DIHED = 32.4223
- 1-4 NB = 5.0597 1-4 EEL = 278.9594 VDWAALS = 3.7128
- EELEC = -395.1001 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.504219 1.139443 -0.317346
- | RE_POSITION Moving by -2.215229 2.822101 -0.680319
- | RE_POSITION Moving by -0.105175 1.842899 0.137125
- | RE_POSITION Moving by 1.164148 0.514956 -0.142025
- | RE_POSITION Moving by 0.595841 2.030206 0.796982
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 259.53 PRESS = 0.0
- Etot = -33.8983 EKtot = 22.9498 EPtot = -56.8481
- BOND = 5.6642 ANGLE = 16.9862 DIHED = 25.4471
- 1-4 NB = 6.2019 1-4 EEL = 279.0119 VDWAALS = 3.7428
- EELEC = -393.9023 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.318487 0.723721 -1.632788
- | RE_POSITION Moving by 1.031259 1.209961 0.390037
- | RE_POSITION Moving by -1.583390 2.327702 1.231943
- | RE_POSITION Moving by 1.081164 -3.004867 -1.699268
- | RE_POSITION Moving by 1.008633 -0.664674 -0.169738
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 235.51 PRESS = 0.0
- Etot = -32.5425 EKtot = 20.8260 EPtot = -53.3685
- BOND = 7.8105 ANGLE = 18.3451 DIHED = 25.3526
- 1-4 NB = 4.8597 1-4 EEL = 276.4770 VDWAALS = -0.2524
- EELEC = -385.9610 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.402348 -1.175645 1.101978
- | RE_POSITION Moving by -3.215554 0.467485 1.177127
- | RE_POSITION Moving by -2.408347 1.438871 1.475835
- | RE_POSITION Moving by -0.168822 -0.209041 -0.749399
- | RE_POSITION Moving by 1.183169 -3.479411 -0.257829
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 238.62 PRESS = 0.0
- Etot = -28.4151 EKtot = 21.1008 EPtot = -49.5160
- BOND = 4.6234 ANGLE = 18.4859 DIHED = 30.9001
- 1-4 NB = 7.3008 1-4 EEL = 285.0822 VDWAALS = 2.3999
- EELEC = -398.3083 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.691172 -0.233786 0.901669
- | RE_POSITION Moving by 0.435017 -3.038760 0.076133
- | RE_POSITION Moving by -0.760619 -3.298420 4.143773
- | RE_POSITION Moving by -0.006091 -2.470244 2.155491
- | RE_POSITION Moving by 1.356063 -0.350316 1.974324
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 283.74 PRESS = 0.0
- Etot = -22.2422 EKtot = 25.0912 EPtot = -47.3334
- BOND = 7.4568 ANGLE = 23.5512 DIHED = 32.9796
- 1-4 NB = 6.6492 1-4 EEL = 285.8705 VDWAALS = 5.1921
- EELEC = -409.0328 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.219863 -2.374927 -0.067318
- | RE_POSITION Moving by 1.448441 -0.821207 -0.516158
- | RE_POSITION Moving by -1.219258 -0.807726 0.331922
- | RE_POSITION Moving by -1.264044 -0.368332 3.649055
- | RE_POSITION Moving by -1.938795 -0.498468 -0.033329
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 335.94 PRESS = 0.0
- Etot = -18.8039 EKtot = 29.7076 EPtot = -48.5114
- BOND = 8.2397 ANGLE = 22.7595 DIHED = 29.8624
- 1-4 NB = 7.9126 1-4 EEL = 282.5397 VDWAALS = 3.6205
- EELEC = -403.4458 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.973943 -0.673890 -1.788170
- | RE_POSITION Moving by 2.814577 -1.112014 2.333680
- | RE_POSITION Moving by 1.022283 -1.692851 -0.299454
- | RE_POSITION Moving by 0.253213 2.454813 0.332861
- | RE_POSITION Moving by 0.031330 2.664156 -0.149819
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 328.38 PRESS = 0.0
- Etot = -19.1396 EKtot = 29.0387 EPtot = -48.1783
- BOND = 11.9693 ANGLE = 20.0617 DIHED = 28.7484
- 1-4 NB = 4.5653 1-4 EEL = 278.9878 VDWAALS = 5.1698
- EELEC = -397.6806 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.794922 1.666905 -0.059832
- | RE_POSITION Moving by 1.186400 1.140843 -0.036167
- | RE_POSITION Moving by -1.173763 -1.005403 -0.385104
- | RE_POSITION Moving by -0.456343 -1.680438 -0.895413
- | RE_POSITION Moving by -1.522705 0.122835 0.267898
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 362.63 PRESS = 0.0
- Etot = -14.8718 EKtot = 32.0676 EPtot = -46.9394
- BOND = 9.4025 ANGLE = 19.4988 DIHED = 31.3050
- 1-4 NB = 6.1273 1-4 EEL = 286.9458 VDWAALS = 1.0017
- EELEC = -401.2205 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.008409 0.739800 -2.061861
- | RE_POSITION Moving by -0.360265 1.315273 -0.346129
- | RE_POSITION Moving by -3.582751 -0.787193 3.048857
- | RE_POSITION Moving by 0.313838 0.567104 -0.095452
- | RE_POSITION Moving by 0.291173 -2.749246 1.927470
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 257.82 PRESS = 0.0
- Etot = -25.9493 EKtot = 22.7990 EPtot = -48.7482
- BOND = 10.3324 ANGLE = 23.0935 DIHED = 28.5076
- 1-4 NB = 4.7128 1-4 EEL = 277.8348 VDWAALS = -0.7870
- EELEC = -392.4423 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.837348 1.500218 -1.089816
- | RE_POSITION Moving by 0.784727 2.977604 -2.697134
- | RE_POSITION Moving by -0.237604 1.842408 -0.448088
- | RE_POSITION Moving by -1.310871 0.802333 0.469551
- | RE_POSITION Moving by 0.625784 0.313118 0.046464
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 335.42 PRESS = 0.0
- Etot = -25.7257 EKtot = 29.6609 EPtot = -55.3866
- BOND = 5.3378 ANGLE = 16.2628 DIHED = 31.5669
- 1-4 NB = 4.7385 1-4 EEL = 274.3712 VDWAALS = 6.7447
- EELEC = -394.4084 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.622203 -0.281292 0.397893
- | RE_POSITION Moving by -1.160368 -0.416575 2.499818
- | RE_POSITION Moving by -1.656674 2.136188 1.027686
- | RE_POSITION Moving by -0.442868 -0.547708 -0.526187
- | RE_POSITION Moving by -0.508176 -3.089358 0.011749
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 265.15 PRESS = 0.0
- Etot = -24.4527 EKtot = 23.4471 EPtot = -47.8998
- BOND = 10.8919 ANGLE = 16.8093 DIHED = 33.5924
- 1-4 NB = 6.6695 1-4 EEL = 282.3469 VDWAALS = 4.1761
- EELEC = -402.3859 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.799002 -2.734635 0.839649
- | RE_POSITION Moving by 0.484691 2.452866 1.266852
- | RE_POSITION Moving by 1.910436 1.879924 -0.018073
- | RE_POSITION Moving by 0.088730 -1.542916 2.121419
- | RE_POSITION Moving by -1.188776 -0.013152 1.080909
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 252.57 PRESS = 0.0
- Etot = -31.0495 EKtot = 22.3350 EPtot = -53.3846
- BOND = 6.9093 ANGLE = 21.8017 DIHED = 32.1726
- 1-4 NB = 3.9938 1-4 EEL = 276.3689 VDWAALS = 4.2240
- EELEC = -398.8548 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.584400 0.385629 -1.437612
- | RE_POSITION Moving by 1.780447 0.460580 -2.633840
- | RE_POSITION Moving by 0.597822 0.246057 -0.504210
- | RE_POSITION Moving by -0.182461 -1.672878 -0.328783
- | RE_POSITION Moving by 0.013815 -2.378600 2.106372
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 250.56 PRESS = 0.0
- Etot = -31.0499 EKtot = 22.1570 EPtot = -53.2069
- BOND = 3.1875 ANGLE = 18.4885 DIHED = 32.7983
- 1-4 NB = 6.6627 1-4 EEL = 286.3839 VDWAALS = 5.6684
- EELEC = -406.3961 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.753685 -1.166407 -0.329184
- | RE_POSITION Moving by 0.263851 -0.689605 1.471569
- | RE_POSITION Moving by -0.438744 -0.238072 1.369690
- | RE_POSITION Moving by -1.215478 2.542968 2.322796
- | RE_POSITION Moving by -1.458328 -1.789402 1.760362
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 270.02 PRESS = 0.0
- Etot = -28.1195 EKtot = 23.8776 EPtot = -51.9971
- BOND = 7.9833 ANGLE = 15.7046 DIHED = 31.9965
- 1-4 NB = 4.7615 1-4 EEL = 285.5369 VDWAALS = 7.1470
- EELEC = -405.1268 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.083501 -1.863060 -0.647102
- | RE_POSITION Moving by 1.587208 -0.919224 -0.456796
- | RE_POSITION Moving by 0.563861 -1.116532 1.653142
- | RE_POSITION Moving by 1.354064 0.591196 -0.630654
- | RE_POSITION Moving by -1.181339 0.765936 -0.486247
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 353.59 PRESS = 0.0
- Etot = -22.7849 EKtot = 31.2682 EPtot = -54.0531
- BOND = 3.3786 ANGLE = 16.3458 DIHED = 31.8197
- 1-4 NB = 4.8069 1-4 EEL = 281.4586 VDWAALS = 6.0028
- EELEC = -397.8655 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.135668 -0.942672 -0.732771
- | RE_POSITION Moving by 0.988892 -1.454283 -1.739912
- | RE_POSITION Moving by -0.087763 -0.135836 -2.218923
- | RE_POSITION Moving by -3.977480 0.671793 -0.717808
- | RE_POSITION Moving by -3.759554 -2.580726 1.232551
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 258.21 PRESS = 0.0
- Etot = -31.3008 EKtot = 22.8332 EPtot = -54.1340
- BOND = 6.8324 ANGLE = 22.4397 DIHED = 29.3598
- 1-4 NB = 4.6790 1-4 EEL = 280.3578 VDWAALS = 1.0849
- EELEC = -398.8875 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.563054 -1.697377 -0.492768
- | RE_POSITION Moving by -3.301173 -2.014271 -0.049392
- | RE_POSITION Moving by -2.636099 -1.098476 -0.415725
- | RE_POSITION Moving by -0.739803 -1.182493 0.458509
- | RE_POSITION Moving by 0.619839 1.456922 0.087941
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 241.67 PRESS = 0.0
- Etot = -27.0045 EKtot = 21.3709 EPtot = -48.3754
- BOND = 8.4571 ANGLE = 14.3380 DIHED = 39.3640
- 1-4 NB = 5.3160 1-4 EEL = 282.3886 VDWAALS = 5.2544
- EELEC = -403.4936 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.616807 -1.275794 0.856693
- | RE_POSITION Moving by -1.172334 -2.874694 -1.438958
- | RE_POSITION Moving by -0.554819 -2.963023 -1.663235
- | RE_POSITION Moving by 1.259332 -1.595211 2.101111
- | RE_POSITION Moving by -0.295332 1.044885 3.570636
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 301.46 PRESS = 0.0
- Etot = -25.9806 EKtot = 26.6581 EPtot = -52.6387
- BOND = 2.7981 ANGLE = 17.6267 DIHED = 29.5354
- 1-4 NB = 6.0008 1-4 EEL = 281.6432 VDWAALS = 2.0214
- EELEC = -392.2643 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.088611 1.782800 -0.965677
- | RE_POSITION Moving by 1.011216 -1.035055 -1.587479
- | RE_POSITION Moving by 0.964526 -0.644950 2.492116
- | RE_POSITION Moving by -1.580736 -0.964437 1.280171
- | RE_POSITION Moving by -2.277345 0.718931 0.409718
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 282.77 PRESS = 0.0
- Etot = -30.8657 EKtot = 25.0054 EPtot = -55.8711
- BOND = 6.5345 ANGLE = 18.0765 DIHED = 32.2302
- 1-4 NB = 5.3636 1-4 EEL = 279.4007 VDWAALS = 4.5521
- EELEC = -402.0286 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.397840 0.214842 0.545325
- | RE_POSITION Moving by 1.605593 1.234243 -0.752253
- | RE_POSITION Moving by 0.467387 1.345262 -2.090102
- | RE_POSITION Moving by -0.033824 -1.523314 -1.499589
- | RE_POSITION Moving by -0.623662 0.266618 -0.127072
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 427.41 PRESS = 0.0
- Etot = -17.1643 EKtot = 37.7960 EPtot = -54.9603
- BOND = 4.6493 ANGLE = 17.4013 DIHED = 28.6064
- 1-4 NB = 5.3561 1-4 EEL = 275.7774 VDWAALS = 9.9498
- EELEC = -396.7007 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.516080 -0.561640 0.430111
- | RE_POSITION Moving by -2.553064 0.170672 1.289258
- | RE_POSITION Moving by -0.895855 1.595941 -1.759077
- | RE_POSITION Moving by -0.934770 0.773339 1.018723
- | RE_POSITION Moving by -0.105833 0.480761 0.549941
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 241.75 PRESS = 0.0
- Etot = -29.7130 EKtot = 21.3776 EPtot = -51.0907
- BOND = 8.5091 ANGLE = 21.0690 DIHED = 31.3750
- 1-4 NB = 4.9991 1-4 EEL = 279.0110 VDWAALS = 2.0819
- EELEC = -398.1357 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.129736 0.174620 -3.402249
- | RE_POSITION Moving by -0.103037 0.251492 -3.320820
- | RE_POSITION Moving by -0.273139 -0.963596 0.006856
- | RE_POSITION Moving by -2.067961 0.229575 -4.573354
- | RE_POSITION Moving by -1.911300 -0.044765 -3.192073
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 391.45 PRESS = 0.0
- Etot = -20.7136 EKtot = 34.6162 EPtot = -55.3298
- BOND = 4.9615 ANGLE = 18.5445 DIHED = 25.7000
- 1-4 NB = 6.8926 1-4 EEL = 274.4729 VDWAALS = 3.4353
- EELEC = -389.3366 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.958362 0.607575 -0.864283
- | RE_POSITION Moving by 0.567156 -0.112668 -2.603900
- | RE_POSITION Moving by -0.751040 0.426022 -0.363314
- | RE_POSITION Moving by -0.633462 -0.133236 -1.560621
- | RE_POSITION Moving by -0.821692 -0.213986 -3.510030
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 250.95 PRESS = 0.0
- Etot = -25.9967 EKtot = 22.1919 EPtot = -48.1886
- BOND = 7.5148 ANGLE = 17.6110 DIHED = 29.1500
- 1-4 NB = 7.8029 1-4 EEL = 285.6908 VDWAALS = 3.5089
- EELEC = -399.4669 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.217854 -0.232826 0.031356
- | RE_POSITION Moving by 1.314283 -0.578027 -0.531474
- | RE_POSITION Moving by 0.397175 -0.177368 1.314067
- | RE_POSITION Moving by 0.996755 -1.407226 2.274190
- | RE_POSITION Moving by -0.700670 -1.568178 1.503721
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 311.41 PRESS = 0.0
- Etot = -22.3301 EKtot = 27.5380 EPtot = -49.8681
- BOND = 5.8196 ANGLE = 17.1571 DIHED = 35.6387
- 1-4 NB = 7.5266 1-4 EEL = 284.8625 VDWAALS = 7.7875
- EELEC = -408.6602 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.695724 2.074211 -1.827397
- | RE_POSITION Moving by -0.036590 0.748322 -1.463391
- | RE_POSITION Moving by -0.307889 -0.251021 -1.713860
- | RE_POSITION Moving by 0.772550 -1.897136 1.408516
- | RE_POSITION Moving by 1.550133 0.773778 -1.863629
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 338.76 PRESS = 0.0
- Etot = -25.4835 EKtot = 29.9568 EPtot = -55.4403
- BOND = 5.8232 ANGLE = 16.6232 DIHED = 27.4423
- 1-4 NB = 5.1425 1-4 EEL = 281.0164 VDWAALS = 2.7963
- EELEC = -394.2842 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.569807 -0.825792 -0.616958
- | RE_POSITION Moving by 1.347930 -0.597170 1.545489
- | RE_POSITION Moving by -0.442331 -2.426811 0.003916
- | RE_POSITION Moving by -2.491099 -0.463523 -0.550073
- | RE_POSITION Moving by 0.944476 -2.339926 0.407646
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 362.64 PRESS = 0.0
- Etot = -18.6008 EKtot = 32.0684 EPtot = -50.6691
- BOND = 5.3572 ANGLE = 24.8685 DIHED = 31.0898
- 1-4 NB = 5.4799 1-4 EEL = 278.4631 VDWAALS = -0.1777
- EELEC = -395.7499 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.806801 0.512859 0.100507
- | RE_POSITION Moving by -0.514587 -1.169083 -1.009679
- | RE_POSITION Moving by -2.196599 -0.284222 -1.009859
- | RE_POSITION Moving by -3.296056 0.549385 2.376175
- | RE_POSITION Moving by -0.611739 0.654862 0.832454
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 267.18 PRESS = 0.0
- Etot = -23.7487 EKtot = 23.6268 EPtot = -47.3755
- BOND = 4.2461 ANGLE = 21.3320 DIHED = 32.1327
- 1-4 NB = 6.2099 1-4 EEL = 287.8166 VDWAALS = 2.4851
- EELEC = -401.5980 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.520912 0.534391 -0.481063
- | RE_POSITION Moving by -0.798070 0.668404 -0.007634
- | RE_POSITION Moving by 0.647785 0.848440 -0.218542
- | RE_POSITION Moving by -0.064512 -1.267803 -0.380348
- | RE_POSITION Moving by -0.018018 -1.987122 0.517266
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 358.75 PRESS = 0.0
- Etot = -21.2354 EKtot = 31.7241 EPtot = -52.9595
- BOND = 6.4090 ANGLE = 15.8609 DIHED = 33.3449
- 1-4 NB = 6.5732 1-4 EEL = 288.5276 VDWAALS = 1.4655
- EELEC = -405.1405 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.333001 -2.114197 1.505973
- | RE_POSITION Moving by -2.453443 -0.043519 0.049760
- | RE_POSITION Moving by 0.126521 1.180620 1.208850
- | RE_POSITION Moving by -0.450885 1.186271 3.165647
- | RE_POSITION Moving by -2.455741 -1.295361 -0.397348
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 224.03 PRESS = 0.0
- Etot = -32.1334 EKtot = 19.8110 EPtot = -51.9444
- BOND = 4.5558 ANGLE = 25.8656 DIHED = 31.5364
- 1-4 NB = 5.1683 1-4 EEL = 280.0560 VDWAALS = 1.1061
- EELEC = -400.2324 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.812440 0.986814 -0.802612
- | RE_POSITION Moving by 1.503346 -0.127118 -0.429792
- | RE_POSITION Moving by 3.373755 -0.186611 2.113014
- | RE_POSITION Moving by 0.093824 -0.886925 -0.261531
- | RE_POSITION Moving by 0.808505 -1.523925 -0.649226
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 219.52 PRESS = 0.0
- Etot = -30.0135 EKtot = 19.4126 EPtot = -49.4261
- BOND = 3.5682 ANGLE = 23.7195 DIHED = 29.5490
- 1-4 NB = 7.7345 1-4 EEL = 283.8758 VDWAALS = -2.2769
- EELEC = -395.5961 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.393927 2.106821 0.878556
- | RE_POSITION Moving by 0.317072 0.926703 1.221460
- | RE_POSITION Moving by 1.898853 0.085938 -0.948598
- | RE_POSITION Moving by 1.715606 0.155123 -2.651239
- | RE_POSITION Moving by -2.139325 -0.271494 -1.037436
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 344.91 PRESS = 0.0
- Etot = -27.2739 EKtot = 30.5004 EPtot = -57.7743
- BOND = 6.5947 ANGLE = 17.5281 DIHED = 35.2133
- 1-4 NB = 2.8645 1-4 EEL = 274.3489 VDWAALS = 9.1602
- EELEC = -403.4839 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.139597 -1.153635 -2.575237
- | RE_POSITION Moving by 0.914761 0.559780 0.150664
- | RE_POSITION Moving by -0.614253 -1.106102 -1.362189
- | RE_POSITION Moving by -1.778863 -0.137258 -1.143096
- | RE_POSITION Moving by -0.854177 0.398876 1.385653
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 248.43 PRESS = 0.0
- Etot = -32.5204 EKtot = 21.9689 EPtot = -54.4893
- BOND = 6.9578 ANGLE = 17.9429 DIHED = 28.5493
- 1-4 NB = 5.7320 1-4 EEL = 280.5352 VDWAALS = 4.9527
- EELEC = -399.1592 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.839127 1.096642 0.785290
- | RE_POSITION Moving by 0.216144 -1.579029 -0.359551
- | RE_POSITION Moving by 0.341171 -0.698859 -0.234893
- | RE_POSITION Moving by -0.071166 -0.799138 -0.835324
- | RE_POSITION Moving by -0.574196 0.307917 -1.097974
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 271.90 PRESS = 0.0
- Etot = -24.9076 EKtot = 24.0439 EPtot = -48.9514
- BOND = 8.7260 ANGLE = 17.4930 DIHED = 29.7113
- 1-4 NB = 5.7444 1-4 EEL = 275.2207 VDWAALS = 6.6100
- EELEC = -392.4567 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.323617 0.893706 3.224146
- | RE_POSITION Moving by -1.231659 1.399473 0.009577
- | RE_POSITION Moving by 0.347822 -1.422848 1.102712
- | RE_POSITION Moving by -1.227880 0.156093 -0.650225
- | RE_POSITION Moving by -1.472933 0.479609 -1.988717
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 386.90 PRESS = 0.0
- Etot = -18.4350 EKtot = 34.2136 EPtot = -52.6487
- BOND = 10.5528 ANGLE = 20.2349 DIHED = 27.6191
- 1-4 NB = 5.2968 1-4 EEL = 276.4394 VDWAALS = 2.0680
- EELEC = -394.8598 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.919882 0.606870 1.304591
- | RE_POSITION Moving by -0.274799 1.464765 1.962252
- | RE_POSITION Moving by 0.764522 -0.607674 -0.438173
- | RE_POSITION Moving by 0.108110 1.232379 -1.626749
- | RE_POSITION Moving by -0.270588 -1.051421 -1.452223
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 297.09 PRESS = 0.0
- Etot = -28.2463 EKtot = 26.2714 EPtot = -54.5176
- BOND = 3.6811 ANGLE = 17.9061 DIHED = 25.9026
- 1-4 NB = 7.6860 1-4 EEL = 280.7079 VDWAALS = 4.0951
- EELEC = -394.4965 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.186699 -2.320296 0.396438
- | RE_POSITION Moving by -0.033271 -0.960059 -4.289330
- | RE_POSITION Moving by -1.698323 0.375304 -3.880903
- | RE_POSITION Moving by 1.326040 0.872333 1.355157
- | RE_POSITION Moving by -2.355199 0.557819 -0.581063
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 270.93 PRESS = 0.0
- Etot = -25.1519 EKtot = 23.9580 EPtot = -49.1099
- BOND = 3.2834 ANGLE = 22.5047 DIHED = 31.1467
- 1-4 NB = 6.4150 1-4 EEL = 282.3475 VDWAALS = 2.4189
- EELEC = -397.2261 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.006657 -0.613171 -1.281695
- | RE_POSITION Moving by 2.459663 1.939150 1.620013
- | RE_POSITION Moving by -2.054605 -0.180037 2.952363
- | RE_POSITION Moving by 0.509588 -1.127924 0.042630
- | RE_POSITION Moving by -0.680941 0.905643 -1.868831
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 278.62 PRESS = 0.0
- Etot = -23.2271 EKtot = 24.6388 EPtot = -47.8659
- BOND = 13.5966 ANGLE = 15.0359 DIHED = 29.7810
- 1-4 NB = 4.9440 1-4 EEL = 276.1104 VDWAALS = 3.4357
- EELEC = -390.7695 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.538471 -0.762260 -0.269421
- | RE_POSITION Moving by 0.873366 -0.428901 1.597018
- | RE_POSITION Moving by 1.299193 -0.527441 -1.933081
- | RE_POSITION Moving by -1.191815 1.620394 0.170958
- | RE_POSITION Moving by 0.919665 -1.509922 2.784167
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 221.21 PRESS = 0.0
- Etot = -29.8849 EKtot = 19.5617 EPtot = -49.4466
- BOND = 4.7319 ANGLE = 21.0816 DIHED = 33.3380
- 1-4 NB = 5.6984 1-4 EEL = 287.4262 VDWAALS = 4.4649
- EELEC = -406.1875 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.586925 -0.902490 -0.468010
- | RE_POSITION Moving by -0.059729 0.326444 0.631964
- | RE_POSITION Moving by 1.958776 -0.409219 2.443600
- | RE_POSITION Moving by 2.646384 -0.279609 1.143733
- | RE_POSITION Moving by -1.304255 3.027720 -1.385934
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 321.74 PRESS = 0.0
- Etot = -28.3691 EKtot = 28.4516 EPtot = -56.8207
- BOND = 4.6308 ANGLE = 18.8565 DIHED = 29.8871
- 1-4 NB = 7.2653 1-4 EEL = 281.1421 VDWAALS = 2.7178
- EELEC = -401.3203 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.190446 2.491952 -1.038138
- | RE_POSITION Moving by 2.615705 -0.352893 -2.937182
- | RE_POSITION Moving by 0.036927 -0.970478 -1.459316
- | RE_POSITION Moving by 1.619299 1.097112 -0.689207
- | RE_POSITION Moving by 0.000103 -1.094293 -0.191927
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 291.93 PRESS = 0.0
- Etot = -24.0069 EKtot = 25.8153 EPtot = -49.8222
- BOND = 9.1121 ANGLE = 21.9923 DIHED = 27.9420
- 1-4 NB = 5.4897 1-4 EEL = 282.5683 VDWAALS = 2.1656
- EELEC = -399.0922 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.231346 -1.042696 0.132126
- | RE_POSITION Moving by -0.680102 -0.153312 -3.716815
- | RE_POSITION Moving by 1.109794 -1.595247 -3.618360
- | RE_POSITION Moving by 0.621007 -1.547659 1.220217
- | RE_POSITION Moving by 1.934868 -1.403374 -0.114702
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 288.77 PRESS = 0.0
- Etot = -32.4809 EKtot = 25.5360 EPtot = -58.0169
- BOND = 4.2727 ANGLE = 15.4490 DIHED = 26.3091
- 1-4 NB = 5.8152 1-4 EEL = 273.2406 VDWAALS = 0.3594
- EELEC = -383.4629 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.250757 -0.299701 -0.890140
- | RE_POSITION Moving by 1.261920 -1.624374 -1.815188
- | RE_POSITION Moving by 1.503874 0.826075 0.818468
- | RE_POSITION Moving by -1.659312 1.656936 -0.328665
- | RE_POSITION Moving by 0.577360 1.253313 -0.424828
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 329.30 PRESS = 0.0
- Etot = -10.4896 EKtot = 29.1203 EPtot = -39.6099
- BOND = 5.1826 ANGLE = 30.6947 DIHED = 34.4208
- 1-4 NB = 4.8051 1-4 EEL = 278.8235 VDWAALS = 1.6678
- EELEC = -395.2045 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.637801 0.616268 0.568100
- | RE_POSITION Moving by 1.617076 1.506651 1.014216
- | RE_POSITION Moving by -1.180748 -0.848553 2.077553
- | RE_POSITION Moving by -0.871892 -2.760351 -0.651544
- | RE_POSITION Moving by 0.746519 1.660580 0.445476
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 339.48 PRESS = 0.0
- Etot = -15.4157 EKtot = 30.0202 EPtot = -45.4359
- BOND = 9.1774 ANGLE = 24.5185 DIHED = 28.8426
- 1-4 NB = 4.6985 1-4 EEL = 278.1029 VDWAALS = 1.4626
- EELEC = -392.2384 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.276766 -2.764320 -2.336991
- | RE_POSITION Moving by 0.320667 -2.034919 0.928778
- | RE_POSITION Moving by 0.267758 0.742238 1.175762
- | RE_POSITION Moving by 0.563146 -2.220786 1.249137
- | RE_POSITION Moving by -0.524168 -1.227636 0.604656
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 371.93 PRESS = 0.0
- Etot = -16.5895 EKtot = 32.8897 EPtot = -49.4792
- BOND = 4.0058 ANGLE = 24.0322 DIHED = 29.6216
- 1-4 NB = 7.4923 1-4 EEL = 277.6305 VDWAALS = 2.1485
- EELEC = -394.4100 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.688575 1.019866 -2.979155
- | RE_POSITION Moving by 2.238750 -0.019813 -3.506895
- | RE_POSITION Moving by 3.037143 -0.987664 -2.294917
- | RE_POSITION Moving by -1.516873 1.205764 2.616248
- | RE_POSITION Moving by -2.082470 1.224352 -1.305252
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 337.65 PRESS = 0.0
- Etot = -21.4106 EKtot = 29.8587 EPtot = -51.2693
- BOND = 3.8900 ANGLE = 25.2180 DIHED = 26.2022
- 1-4 NB = 5.2087 1-4 EEL = 280.3080 VDWAALS = 2.3317
- EELEC = -394.4279 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.429010 2.019359 0.947070
- | RE_POSITION Moving by 0.238082 0.810097 -2.486033
- | RE_POSITION Moving by -1.315034 1.083866 -0.421625
- | RE_POSITION Moving by -1.960495 0.936295 2.619757
- | RE_POSITION Moving by 0.114408 -1.444665 1.140209
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 298.71 PRESS = 0.0
- Etot = -24.6564 EKtot = 26.4151 EPtot = -51.0715
- BOND = 7.6112 ANGLE = 22.5636 DIHED = 31.5632
- 1-4 NB = 5.3990 1-4 EEL = 285.2005 VDWAALS = 4.4264
- EELEC = -407.8354 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.122379 -2.962459 1.250328
- | RE_POSITION Moving by -0.787764 1.486805 0.192448
- | RE_POSITION Moving by 1.811484 0.994241 -1.020838
- | RE_POSITION Moving by 3.242659 2.851831 -1.202701
- | RE_POSITION Moving by 2.028061 1.969445 0.232239
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 284.70 PRESS = 0.0
- Etot = -31.7648 EKtot = 25.1757 EPtot = -56.9405
- BOND = 7.9808 ANGLE = 16.1932 DIHED = 29.2653
- 1-4 NB = 4.4990 1-4 EEL = 280.9457 VDWAALS = 0.6449
- EELEC = -396.4696 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.820380 5.117430 0.169927
- | RE_POSITION Moving by -0.553676 1.046337 -0.197482
- | RE_POSITION Moving by -0.902310 0.002911 -1.145195
- | RE_POSITION Moving by -1.397855 -0.066969 0.221434
- | RE_POSITION Moving by -2.665059 1.529761 -0.652786
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 302.87 PRESS = 0.0
- Etot = -17.6699 EKtot = 26.7826 EPtot = -44.4525
- BOND = 9.5217 ANGLE = 22.3301 DIHED = 29.5938
- 1-4 NB = 7.4318 1-4 EEL = 278.0538 VDWAALS = 4.5598
- EELEC = -395.9436 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.481599 -1.109158 -0.242278
- | RE_POSITION Moving by -0.260882 -0.806839 -0.947124
- | RE_POSITION Moving by -1.062747 -0.802581 0.592470
- | RE_POSITION Moving by 0.960751 -2.262568 1.982149
- | RE_POSITION Moving by 1.684113 -0.562194 3.185621
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 310.00 PRESS = 0.0
- Etot = -24.3703 EKtot = 27.4136 EPtot = -51.7840
- BOND = 6.0329 ANGLE = 16.3472 DIHED = 26.8965
- 1-4 NB = 6.9893 1-4 EEL = 282.6481 VDWAALS = 10.7753
- EELEC = -401.4734 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.093590 1.021423 2.290830
- | RE_POSITION Moving by 0.158282 -1.756083 -1.371152
- | RE_POSITION Moving by 1.385786 -0.063959 1.529773
- | RE_POSITION Moving by -0.838501 -0.201325 -0.685863
- | RE_POSITION Moving by 0.590291 -1.194871 -0.107639
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 412.81 PRESS = 0.0
- Etot = -17.2084 EKtot = 36.5050 EPtot = -53.7134
- BOND = 6.7274 ANGLE = 17.8048 DIHED = 31.0756
- 1-4 NB = 6.3627 1-4 EEL = 279.0957 VDWAALS = 4.8908
- EELEC = -399.6703 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.368520 -2.696418 2.443608
- | RE_POSITION Moving by 0.728498 -0.055300 0.847778
- | RE_POSITION Moving by 1.191159 -0.941348 -1.287891
- | RE_POSITION Moving by 1.477682 -3.414057 0.812786
- | RE_POSITION Moving by 0.709061 -1.938052 -0.014151
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 325.93 PRESS = 0.0
- Etot = -24.6031 EKtot = 28.8222 EPtot = -53.4253
- BOND = 6.1973 ANGLE = 19.9238 DIHED = 30.9637
- 1-4 NB = 5.1227 1-4 EEL = 279.4144 VDWAALS = 1.8356
- EELEC = -396.8827 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.420170 -0.764145 -0.743413
- | RE_POSITION Moving by -0.148618 -0.851842 -0.695526
- | RE_POSITION Moving by -2.797421 -0.018656 -0.312149
- | RE_POSITION Moving by -1.142830 0.027596 0.908359
- | RE_POSITION Moving by -0.399979 0.914477 -1.839346
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 261.91 PRESS = 0.0
- Etot = -28.4622 EKtot = 23.1608 EPtot = -51.6229
- BOND = 6.9077 ANGLE = 18.1385 DIHED = 28.0877
- 1-4 NB = 6.7117 1-4 EEL = 286.3867 VDWAALS = 3.6006
- EELEC = -401.4558 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.949772 1.095956 -0.462958
- | RE_POSITION Moving by -0.023063 2.206243 -0.732293
- | RE_POSITION Moving by 1.664191 -0.977261 -1.976152
- | RE_POSITION Moving by -2.746564 0.454154 -0.229401
- | RE_POSITION Moving by -0.536037 -0.770924 -1.559633
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 317.26 PRESS = 0.0
- Etot = -29.9566 EKtot = 28.0553 EPtot = -58.0120
- BOND = 5.5360 ANGLE = 13.0680 DIHED = 30.4118
- 1-4 NB = 5.9921 1-4 EEL = 284.2127 VDWAALS = 0.2994
- EELEC = -397.5319 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.361581 0.936490 -0.446550
- | RE_POSITION Moving by -0.834698 -0.686569 0.739599
- | RE_POSITION Moving by -0.288374 0.244831 -0.454873
- | RE_POSITION Moving by -0.988559 1.602147 0.512595
- | RE_POSITION Moving by -3.669512 1.573178 -0.902423
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 368.82 PRESS = 0.0
- Etot = -25.0233 EKtot = 32.6144 EPtot = -57.6377
- BOND = 7.2935 ANGLE = 17.2795 DIHED = 28.7252
- 1-4 NB = 5.0647 1-4 EEL = 281.4388 VDWAALS = 4.7573
- EELEC = -402.1968 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.625605 -0.188632 -1.009970
- | RE_POSITION Moving by 1.759323 -3.973896 -0.116605
- | RE_POSITION Moving by 0.921304 -1.786357 0.007136
- | RE_POSITION Moving by -1.650175 -0.968688 1.860745
- | RE_POSITION Moving by 1.208865 1.520982 0.284649
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 257.84 PRESS = 0.0
- Etot = -28.4597 EKtot = 22.8007 EPtot = -51.2604
- BOND = 7.1645 ANGLE = 17.1031 DIHED = 30.3539
- 1-4 NB = 5.7693 1-4 EEL = 281.2461 VDWAALS = -0.6737
- EELEC = -392.2236 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.288005 0.731293 2.567862
- | RE_POSITION Moving by -1.419907 -1.257033 0.814449
- | RE_POSITION Moving by -0.737742 0.564854 0.240559
- | RE_POSITION Moving by 0.199249 -2.473029 1.144509
- | RE_POSITION Moving by 0.182678 -0.003300 1.347981
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 312.69 PRESS = 0.0
- Etot = -23.1727 EKtot = 27.6508 EPtot = -50.8234
- BOND = 12.2736 ANGLE = 14.9937 DIHED = 27.4482
- 1-4 NB = 6.5165 1-4 EEL = 279.7137 VDWAALS = -0.1057
- EELEC = -391.6636 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.629122 0.463944 -0.785678
- | RE_POSITION Moving by 4.034403 -1.813586 -2.404863
- | RE_POSITION Moving by 1.724971 0.680331 -0.111369
- | RE_POSITION Moving by 2.444413 1.888814 -0.049215
- | RE_POSITION Moving by 3.781735 0.404092 2.279543
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 307.36 PRESS = 0.0
- Etot = -26.7137 EKtot = 27.1795 EPtot = -53.8933
- BOND = 6.6070 ANGLE = 17.7168 DIHED = 26.1038
- 1-4 NB = 5.9549 1-4 EEL = 284.8632 VDWAALS = 2.2921
- EELEC = -397.4311 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.330963 1.981672 -0.334101
- | RE_POSITION Moving by -1.029926 1.381240 0.786520
- | RE_POSITION Moving by -0.155173 -0.027410 -0.450312
- | RE_POSITION Moving by 4.665872 -0.754926 2.452295
- | RE_POSITION Moving by 6.285445 -0.688239 3.921915
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 287.51 PRESS = 0.0
- Etot = -25.4798 EKtot = 25.4244 EPtot = -50.9042
- BOND = 9.3696 ANGLE = 20.8962 DIHED = 28.4930
- 1-4 NB = 6.6415 1-4 EEL = 280.6380 VDWAALS = 1.6102
- EELEC = -398.5527 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.020069 0.991289 0.399200
- | RE_POSITION Moving by -0.161914 0.023051 0.403596
- | RE_POSITION Moving by 1.252215 0.371096 1.643968
- | RE_POSITION Moving by 1.604803 1.779932 -1.248943
- | RE_POSITION Moving by -1.091116 -0.253649 -0.454421
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 337.30 PRESS = 0.0
- Etot = -17.4047 EKtot = 29.8275 EPtot = -47.2322
- BOND = 8.5829 ANGLE = 22.2315 DIHED = 33.6094
- 1-4 NB = 4.4328 1-4 EEL = 275.2464 VDWAALS = 6.9746
- EELEC = -398.3098 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.108122 0.873546 1.436623
- | RE_POSITION Moving by 0.912708 2.441287 -0.341517
- | RE_POSITION Moving by 0.309153 1.236729 -0.193078
- | RE_POSITION Moving by -0.521456 0.012930 1.202109
- | RE_POSITION Moving by -0.513048 -1.364617 2.445222
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 353.23 PRESS = 0.0
- Etot = -23.4462 EKtot = 31.2360 EPtot = -54.6822
- BOND = 5.9989 ANGLE = 15.6368 DIHED = 32.4106
- 1-4 NB = 4.6432 1-4 EEL = 279.9456 VDWAALS = 1.9111
- EELEC = -395.2285 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.411978 -0.437076 1.362982
- | RE_POSITION Moving by -0.969560 -0.332941 -1.983036
- | RE_POSITION Moving by -1.098884 -0.939010 -1.358853
- | RE_POSITION Moving by -1.694661 -4.115904 1.848016
- | RE_POSITION Moving by -2.751561 -0.859689 -1.878228
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 311.52 PRESS = 0.0
- Etot = -23.4589 EKtot = 27.5479 EPtot = -51.0068
- BOND = 8.5720 ANGLE = 23.5348 DIHED = 30.8651
- 1-4 NB = 5.5025 1-4 EEL = 275.5553 VDWAALS = 2.4598
- EELEC = -397.4963 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -5.513464 -0.247370 0.459795
- | RE_POSITION Moving by -0.109738 0.723480 0.194975
- | RE_POSITION Moving by 0.071141 0.691701 -0.170438
- | RE_POSITION Moving by 1.060946 -1.593264 0.234413
- | RE_POSITION Moving by -1.978605 0.596508 0.488078
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 286.94 PRESS = 0.0
- Etot = -28.2621 EKtot = 25.3744 EPtot = -53.6365
- BOND = 5.0180 ANGLE = 16.5564 DIHED = 28.4535
- 1-4 NB = 8.3166 1-4 EEL = 291.6504 VDWAALS = 4.2145
- EELEC = -407.8460 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.620713 2.493384 -0.662789
- | RE_POSITION Moving by -0.885570 1.805583 1.882729
- | RE_POSITION Moving by -1.385515 -1.985551 0.925766
- | RE_POSITION Moving by 0.310421 0.628551 1.650535
- | RE_POSITION Moving by -2.740107 -0.684468 0.080511
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 265.25 PRESS = 0.0
- Etot = -28.2358 EKtot = 23.4559 EPtot = -51.6916
- BOND = 10.2373 ANGLE = 19.0875 DIHED = 31.8448
- 1-4 NB = 4.4531 1-4 EEL = 281.8865 VDWAALS = 4.2220
- EELEC = -403.4228 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.674088 -3.202721 -1.584733
- | RE_POSITION Moving by -0.531210 -1.808212 -0.291646
- | RE_POSITION Moving by -0.383093 -0.875646 0.795882
- | RE_POSITION Moving by 3.120978 -1.560697 2.678524
- | RE_POSITION Moving by 0.622628 -0.181721 -0.434408
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 309.61 PRESS = 0.0
- Etot = -29.8815 EKtot = 27.3788 EPtot = -57.2602
- BOND = 5.5393 ANGLE = 18.9104 DIHED = 30.3709
- 1-4 NB = 5.5059 1-4 EEL = 278.0246 VDWAALS = 1.8023
- EELEC = -397.4136 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.465501 -0.875846 -0.039941
- | RE_POSITION Moving by -1.537136 -1.256084 -1.652887
- | RE_POSITION Moving by 0.634218 -1.624511 -2.433235
- | RE_POSITION Moving by 1.411767 -2.343749 0.965248
- | RE_POSITION Moving by 0.041070 -1.508801 0.236055
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 374.40 PRESS = 0.0
- Etot = -9.6898 EKtot = 33.1082 EPtot = -42.7981
- BOND = 8.9301 ANGLE = 24.4618 DIHED = 30.5134
- 1-4 NB = 6.1529 1-4 EEL = 280.3641 VDWAALS = 4.2822
- EELEC = -397.5026 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.212821 2.413536 -1.796766
- | RE_POSITION Moving by -1.614099 -1.219866 -2.020056
- | RE_POSITION Moving by -1.251003 -0.374306 1.330601
- | RE_POSITION Moving by 1.130611 -1.527037 -0.154594
- | RE_POSITION Moving by 1.206875 0.081938 1.112082
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 316.70 PRESS = 0.0
- Etot = -27.9204 EKtot = 28.0058 EPtot = -55.9262
- BOND = 4.2783 ANGLE = 14.7021 DIHED = 28.3359
- 1-4 NB = 5.5275 1-4 EEL = 282.5061 VDWAALS = 4.3786
- EELEC = -395.6549 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.171335 0.517297 1.774835
- | RE_POSITION Moving by -1.148910 0.026630 -1.512456
- | RE_POSITION Moving by -0.349370 -0.465117 -2.056386
- | RE_POSITION Moving by 2.304484 0.110200 -0.300764
- | RE_POSITION Moving by 1.711082 -0.137792 -2.189018
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 270.12 PRESS = 0.0
- Etot = -19.7429 EKtot = 23.8868 EPtot = -43.6297
- BOND = 6.4488 ANGLE = 25.8829 DIHED = 32.9364
- 1-4 NB = 6.1792 1-4 EEL = 282.9219 VDWAALS = 3.5434
- EELEC = -401.5423 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.284403 -0.217437 -0.595072
- | RE_POSITION Moving by -0.154525 -0.873277 -1.227742
- | RE_POSITION Moving by -0.391560 -1.628586 -0.137070
- | RE_POSITION Moving by 1.919637 0.250336 0.378761
- | RE_POSITION Moving by -0.228591 0.870576 -1.082143
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 266.22 PRESS = 0.0
- Etot = -21.4796 EKtot = 23.5417 EPtot = -45.0214
- BOND = 12.7317 ANGLE = 24.0197 DIHED = 32.5769
- 1-4 NB = 5.4227 1-4 EEL = 283.3521 VDWAALS = 6.9464
- EELEC = -410.0709 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.539485 -0.030857 0.507923
- | RE_POSITION Moving by -1.590062 1.674983 -0.003313
- | RE_POSITION Moving by 1.480078 1.735105 -1.237958
- | RE_POSITION Moving by 0.211958 0.389175 -0.914929
- | RE_POSITION Moving by 3.088023 0.227472 -1.898169
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 245.66 PRESS = 0.0
- Etot = -24.1195 EKtot = 21.7240 EPtot = -45.8435
- BOND = 6.2970 ANGLE = 30.6343 DIHED = 35.2508
- 1-4 NB = 4.0832 1-4 EEL = 278.2586 VDWAALS = 2.6862
- EELEC = -403.0536 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.169018 -0.624223 -1.875946
- | RE_POSITION Moving by -2.115376 -1.600167 -1.068987
- | RE_POSITION Moving by 0.944910 -0.210833 0.597915
- | RE_POSITION Moving by 0.480006 -1.156173 0.689955
- | RE_POSITION Moving by 0.036752 0.389408 1.922020
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 381.57 PRESS = 0.0
- Etot = -19.7912 EKtot = 33.7423 EPtot = -53.5335
- BOND = 5.3880 ANGLE = 21.1932 DIHED = 31.0019
- 1-4 NB = 5.3098 1-4 EEL = 282.7101 VDWAALS = 1.9868
- EELEC = -401.1232 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.608734 -0.250550 1.818678
- | RE_POSITION Moving by 0.442732 0.586848 -2.153351
- | RE_POSITION Moving by 1.380160 -2.313321 -0.666780
- | RE_POSITION Moving by 3.021284 -1.276302 2.521106
- | RE_POSITION Moving by 0.782923 -0.487458 1.688167
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 365.81 PRESS = 0.0
- Etot = -15.6872 EKtot = 32.3489 EPtot = -48.0360
- BOND = 8.1950 ANGLE = 23.7759 DIHED = 24.3057
- 1-4 NB = 5.6029 1-4 EEL = 269.1718 VDWAALS = 1.4863
- EELEC = -380.5738 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.750524 1.203355 2.088304
- | RE_POSITION Moving by -1.026613 -2.135058 0.806117
- | RE_POSITION Moving by 0.489863 -2.101204 -0.095608
- | RE_POSITION Moving by 1.610124 1.512438 -2.417429
- | RE_POSITION Moving by -1.130250 -0.261136 -0.782726
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 360.09 PRESS = 0.0
- Etot = -18.6788 EKtot = 31.8429 EPtot = -50.5217
- BOND = 7.6377 ANGLE = 14.6217 DIHED = 26.1307
- 1-4 NB = 4.5196 1-4 EEL = 281.8831 VDWAALS = -0.4740
- EELEC = -384.8406 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.146354 -0.680443 1.585456
- | RE_POSITION Moving by 1.222292 0.475873 -0.574080
- | RE_POSITION Moving by -0.030295 -0.897343 0.238462
- | RE_POSITION Moving by 1.051930 -0.452728 0.384256
- | RE_POSITION Moving by 0.134135 0.039384 0.256487
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 274.97 PRESS = 0.0
- Etot = -17.6294 EKtot = 24.3160 EPtot = -41.9454
- BOND = 9.1014 ANGLE = 29.4677 DIHED = 29.7873
- 1-4 NB = 4.6228 1-4 EEL = 275.5092 VDWAALS = 3.7479
- EELEC = -394.1816 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.024882 -2.463320 0.273669
- | RE_POSITION Moving by 3.368925 -1.393758 1.561389
- | RE_POSITION Moving by -0.794361 0.319721 0.247453
- | RE_POSITION Moving by 2.250681 -0.105650 1.059384
- | RE_POSITION Moving by -1.444532 -0.196412 1.233350
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 319.83 PRESS = 0.0
- Etot = -20.9603 EKtot = 28.2822 EPtot = -49.2425
- BOND = 4.3581 ANGLE = 21.1901 DIHED = 32.6953
- 1-4 NB = 6.8125 1-4 EEL = 282.9302 VDWAALS = 0.8598
- EELEC = -398.0886 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.636907 1.024033 0.400100
- | RE_POSITION Moving by 0.881648 0.446463 2.161294
- | RE_POSITION Moving by 3.797192 -0.106344 -2.795659
- | RE_POSITION Moving by 2.667786 0.071373 -1.762777
- | RE_POSITION Moving by -0.506689 0.875747 0.218815
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 245.54 PRESS = 0.0
- Etot = -24.6532 EKtot = 21.7130 EPtot = -46.3662
- BOND = 8.5228 ANGLE = 21.4022 DIHED = 30.0577
- 1-4 NB = 6.0307 1-4 EEL = 274.4809 VDWAALS = 4.7843
- EELEC = -391.6448 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.855855 2.715288 1.585497
- | RE_POSITION Moving by 0.316618 2.914212 0.772798
- | RE_POSITION Moving by -1.075309 1.589145 -1.626160
- | RE_POSITION Moving by -1.332313 -1.391712 1.563386
- | RE_POSITION Moving by -0.988380 -1.430143 2.268949
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 275.63 PRESS = 0.0
- Etot = -19.1928 EKtot = 24.3740 EPtot = -43.5669
- BOND = 6.2990 ANGLE = 22.1574 DIHED = 28.7372
- 1-4 NB = 7.3546 1-4 EEL = 282.4575 VDWAALS = 3.9068
- EELEC = -394.4794 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.969144 -1.831859 0.164256
- | RE_POSITION Moving by -1.017698 -0.119387 1.383824
- | RE_POSITION Moving by -0.817987 -0.543672 1.779286
- | RE_POSITION Moving by -1.459287 0.317766 -1.290633
- | RE_POSITION Moving by 0.460403 0.372828 -4.047154
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 216.23 PRESS = 0.0
- Etot = -29.9602 EKtot = 19.1208 EPtot = -49.0810
- BOND = 7.7934 ANGLE = 23.1922 DIHED = 30.9913
- 1-4 NB = 5.2320 1-4 EEL = 275.1863 VDWAALS = 1.0337
- EELEC = -392.5099 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.329771 1.605533 -0.752657
- | RE_POSITION Moving by -1.318803 -0.174879 1.052437
- | RE_POSITION Moving by -3.241475 -2.153046 -0.531374
- | RE_POSITION Moving by 0.519627 -1.190640 -1.652790
- | RE_POSITION Moving by 1.127125 1.786066 1.000288
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 315.63 PRESS = 0.0
- Etot = -20.8436 EKtot = 27.9111 EPtot = -48.7547
- BOND = 8.6766 ANGLE = 17.8562 DIHED = 32.0168
- 1-4 NB = 7.2663 1-4 EEL = 278.0784 VDWAALS = 7.1752
- EELEC = -399.8241 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.390951 -0.932873 -2.279603
- | RE_POSITION Moving by -0.275642 -0.293505 -2.722543
- | RE_POSITION Moving by 0.197456 1.445291 -1.055735
- | RE_POSITION Moving by 0.310587 0.740214 -0.949932
- | RE_POSITION Moving by -1.577146 0.906361 -0.303034
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 321.72 PRESS = 0.0
- Etot = -19.5031 EKtot = 28.4497 EPtot = -47.9528
- BOND = 4.0551 ANGLE = 22.4380 DIHED = 29.1763
- 1-4 NB = 5.6372 1-4 EEL = 284.3076 VDWAALS = 5.9075
- EELEC = -399.4746 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.926761 1.217843 -0.421462
- | RE_POSITION Moving by -1.222480 0.156561 0.411724
- | RE_POSITION Moving by -1.867825 -0.252500 -3.951969
- | RE_POSITION Moving by -1.718495 0.577614 -0.519277
- | RE_POSITION Moving by 0.496218 -0.895136 0.553376
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 333.71 PRESS = 0.0
- Etot = -22.9549 EKtot = 29.5101 EPtot = -52.4650
- BOND = 5.4776 ANGLE = 19.1664 DIHED = 25.3331
- 1-4 NB = 6.3906 1-4 EEL = 288.4954 VDWAALS = 1.3860
- EELEC = -398.7141 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.619538 -0.328741 1.472804
- | RE_POSITION Moving by -2.296034 -3.544751 1.172478
- | RE_POSITION Moving by 0.650452 -0.539723 -0.488840
- | RE_POSITION Moving by -0.644162 0.008315 0.443446
- | RE_POSITION Moving by 0.153787 0.581675 0.224756
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 334.04 PRESS = 0.0
- Etot = -19.0539 EKtot = 29.5391 EPtot = -48.5930
- BOND = 5.4148 ANGLE = 20.6060 DIHED = 28.6841
- 1-4 NB = 7.3981 1-4 EEL = 282.9798 VDWAALS = 1.1980
- EELEC = -394.8738 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.415402 1.020065 1.913100
- | RE_POSITION Moving by -0.243175 1.937761 3.057818
- | RE_POSITION Moving by 0.888609 1.934617 -0.369108
- | RE_POSITION Moving by 0.463114 0.543365 -1.278753
- | RE_POSITION Moving by -1.723930 0.982840 -0.762850
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 298.70 PRESS = 0.0
- Etot = -26.3375 EKtot = 26.4139 EPtot = -52.7514
- BOND = 8.5666 ANGLE = 16.8729 DIHED = 38.0005
- 1-4 NB = 5.8305 1-4 EEL = 282.3698 VDWAALS = 5.2948
- EELEC = -409.6866 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.794115 0.742092 0.429360
- | RE_POSITION Moving by -4.384082 -0.602453 1.251506
- | RE_POSITION Moving by -1.863477 -1.573240 0.557541
- | RE_POSITION Moving by 2.067732 0.400438 -0.111101
- | RE_POSITION Moving by -1.311068 0.248442 -0.768122
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 257.32 PRESS = 0.0
- Etot = -23.5466 EKtot = 22.7544 EPtot = -46.3010
- BOND = 6.5355 ANGLE = 22.4349 DIHED = 30.8344
- 1-4 NB = 6.9418 1-4 EEL = 283.7592 VDWAALS = 6.0285
- EELEC = -402.8353 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.168765 -1.735487 -1.806324
- | RE_POSITION Moving by -2.575029 0.934832 0.684171
- | RE_POSITION Moving by -0.715838 -0.202770 -0.798028
- | RE_POSITION Moving by 1.369499 -0.475793 -0.199499
- | RE_POSITION Moving by 2.979322 -0.437489 -0.143748
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 282.37 PRESS = 0.0
- Etot = -32.1639 EKtot = 24.9701 EPtot = -57.1341
- BOND = 8.7167 ANGLE = 15.3297 DIHED = 27.5281
- 1-4 NB = 6.5489 1-4 EEL = 280.1153 VDWAALS = 0.3790
- EELEC = -395.7518 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.549061 1.293354 -0.707299
- | RE_POSITION Moving by 0.458042 3.016716 -0.132825
- | RE_POSITION Moving by -0.935158 3.352999 -1.098843
- | RE_POSITION Moving by -0.560377 0.000886 -0.794334
- | RE_POSITION Moving by 1.956620 -1.338062 1.365058
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 253.88 PRESS = 0.0
- Etot = -27.0330 EKtot = 22.4508 EPtot = -49.4838
- BOND = 7.3893 ANGLE = 21.7166 DIHED = 34.2753
- 1-4 NB = 4.9799 1-4 EEL = 280.7240 VDWAALS = 3.2784
- EELEC = -401.8474 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.649106 2.030412 0.244043
- | RE_POSITION Moving by -0.079325 0.932779 0.257942
- | RE_POSITION Moving by -0.225814 0.660599 -0.088191
- | RE_POSITION Moving by -0.831878 -1.288456 -1.701349
- | RE_POSITION Moving by -0.656045 -2.471501 -1.456927
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 329.47 PRESS = 0.0
- Etot = -24.6465 EKtot = 29.1352 EPtot = -53.7817
- BOND = 6.6639 ANGLE = 16.5266 DIHED = 26.4289
- 1-4 NB = 8.3033 1-4 EEL = 280.5939 VDWAALS = 2.9576
- EELEC = -395.2557 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.463375 -0.708424 -0.285531
- | RE_POSITION Moving by -1.043729 -0.046102 -0.477694
- | RE_POSITION Moving by -0.321929 -2.497151 0.858754
- | RE_POSITION Moving by -0.246973 -1.486279 -2.432962
- | RE_POSITION Moving by 1.322623 -0.100869 0.880209
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 348.75 PRESS = 0.0
- Etot = -14.5854 EKtot = 30.8397 EPtot = -45.4252
- BOND = 9.6271 ANGLE = 19.8857 DIHED = 30.1290
- 1-4 NB = 4.7271 1-4 EEL = 275.8077 VDWAALS = 0.4224
- EELEC = -386.0241 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.105225 1.483771 4.160569
- | RE_POSITION Moving by -0.530355 3.153750 2.954397
- | RE_POSITION Moving by -1.036074 2.930238 0.690256
- | RE_POSITION Moving by 0.022320 1.235637 2.264139
- | RE_POSITION Moving by -0.924063 -0.947340 -0.699860
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 252.29 PRESS = 0.0
- Etot = -23.6936 EKtot = 22.3097 EPtot = -46.0033
- BOND = 5.4488 ANGLE = 26.6272 DIHED = 27.6254
- 1-4 NB = 7.5474 1-4 EEL = 282.9005 VDWAALS = 8.1075
- EELEC = -404.2600 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.228197 -0.155127 -1.970986
- | RE_POSITION Moving by -2.499903 2.748236 0.396467
- | RE_POSITION Moving by 2.424571 0.933015 -1.521631
- | RE_POSITION Moving by 2.895741 0.159800 -1.080871
- | RE_POSITION Moving by 2.135815 0.364141 -1.780932
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 434.78 PRESS = 0.0
- Etot = -12.0747 EKtot = 38.4476 EPtot = -50.5223
- BOND = 8.0451 ANGLE = 16.9652 DIHED = 29.8152
- 1-4 NB = 5.4718 1-4 EEL = 278.2991 VDWAALS = 0.9506
- EELEC = -390.0693 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.961791 2.397680 -2.338506
- | RE_POSITION Moving by 0.367470 -0.948787 0.165430
- | RE_POSITION Moving by -2.003205 -4.039646 -0.205092
- | RE_POSITION Moving by -0.993949 0.490752 0.497517
- | RE_POSITION Moving by 0.205528 -0.064395 0.331168
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 269.83 PRESS = 0.0
- Etot = -18.8360 EKtot = 23.8611 EPtot = -42.6971
- BOND = 12.6904 ANGLE = 23.6051 DIHED = 29.0333
- 1-4 NB = 6.9148 1-4 EEL = 277.8597 VDWAALS = 9.7915
- EELEC = -402.5919 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.669847 -1.163002 0.429385
- | RE_POSITION Moving by -1.540524 -0.987604 -1.120098
- | RE_POSITION Moving by -2.036213 -1.830942 -3.312164
- | RE_POSITION Moving by 0.078356 -2.637712 -1.598406
- | RE_POSITION Moving by -1.672217 0.428085 1.075312
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 297.40 PRESS = 0.0
- Etot = -25.5508 EKtot = 26.2995 EPtot = -51.8502
- BOND = 8.7111 ANGLE = 14.3287 DIHED = 26.9163
- 1-4 NB = 7.7869 1-4 EEL = 288.8275 VDWAALS = 4.1629
- EELEC = -402.5837 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.212786 -0.592187 0.408550
- | RE_POSITION Moving by -1.811012 0.744075 1.386586
- | RE_POSITION Moving by -0.145492 2.479976 1.896267
- | RE_POSITION Moving by 0.161486 0.539592 0.432710
- | RE_POSITION Moving by -0.322426 -0.106107 -1.019584
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 218.51 PRESS = 0.0
- Etot = -35.7069 EKtot = 19.3225 EPtot = -55.0294
- BOND = 4.9169 ANGLE = 16.8351 DIHED = 29.6018
- 1-4 NB = 6.6463 1-4 EEL = 279.4564 VDWAALS = 3.6512
- EELEC = -396.1370 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.051359 1.639490 -0.907177
- | RE_POSITION Moving by -0.165774 1.124939 -0.212204
- | RE_POSITION Moving by 0.245776 -0.007479 1.345990
- | RE_POSITION Moving by 0.089157 -0.494409 0.794994
- | RE_POSITION Moving by -0.122411 2.296680 -1.341052
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 374.85 PRESS = 0.0
- Etot = -19.8921 EKtot = 33.1476 EPtot = -53.0397
- BOND = 7.5270 ANGLE = 19.1231 DIHED = 32.6488
- 1-4 NB = 5.5172 1-4 EEL = 285.0788 VDWAALS = 1.9241
- EELEC = -404.8588 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.046801 -0.244318 -0.404713
- | RE_POSITION Moving by -0.038431 -2.378175 -0.263815
- | RE_POSITION Moving by -1.788015 -0.545608 1.040697
- | RE_POSITION Moving by -2.328621 1.629732 1.259035
- | RE_POSITION Moving by 0.687436 0.926529 -0.919098
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 266.36 PRESS = 0.0
- Etot = -23.4569 EKtot = 23.5541 EPtot = -47.0110
- BOND = 5.4829 ANGLE = 26.7824 DIHED = 28.9454
- 1-4 NB = 6.3939 1-4 EEL = 282.6019 VDWAALS = -0.9616
- EELEC = -396.2558 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.295501 0.428047 -2.998146
- | RE_POSITION Moving by -1.439246 -0.092281 -0.646108
- | RE_POSITION Moving by 0.413021 -0.980387 -1.604277
- | RE_POSITION Moving by 1.887725 2.214566 -1.966819
- | RE_POSITION Moving by 0.789510 3.381310 -1.875986
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 393.81 PRESS = 0.0
- Etot = -14.0757 EKtot = 34.8243 EPtot = -48.9000
- BOND = 9.9540 ANGLE = 21.0134 DIHED = 28.8042
- 1-4 NB = 6.2747 1-4 EEL = 277.8779 VDWAALS = 2.7724
- EELEC = -395.5966 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.231122 -0.232797 -2.688160
- | RE_POSITION Moving by 0.261193 2.905257 0.200425
- | RE_POSITION Moving by 2.831078 -0.563175 -0.801374
- | RE_POSITION Moving by 1.817846 0.243811 -0.169469
- | RE_POSITION Moving by 0.956597 -0.230887 1.832173
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 231.71 PRESS = 0.0
- Etot = -34.1024 EKtot = 20.4904 EPtot = -54.5928
- BOND = 5.3816 ANGLE = 15.7788 DIHED = 32.6609
- 1-4 NB = 5.3454 1-4 EEL = 283.2817 VDWAALS = 2.6554
- EELEC = -399.6965 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.579721 -0.461571 -1.723394
- | RE_POSITION Moving by 1.325426 1.085874 0.597894
- | RE_POSITION Moving by -0.719429 -0.605805 0.611441
- | RE_POSITION Moving by 0.207100 0.559462 1.086971
- | RE_POSITION Moving by 0.224754 2.948637 3.046293
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 316.77 PRESS = 0.0
- Etot = -19.8449 EKtot = 28.0123 EPtot = -47.8572
- BOND = 10.1217 ANGLE = 15.6530 DIHED = 27.5689
- 1-4 NB = 5.5887 1-4 EEL = 281.4247 VDWAALS = 10.5393
- EELEC = -398.7535 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.048039 0.028953 2.770687
- | RE_POSITION Moving by 1.404625 -0.602696 -0.115822
- | RE_POSITION Moving by 0.506146 -1.834076 -2.088497
- | RE_POSITION Moving by 1.329391 1.237458 1.260953
- | RE_POSITION Moving by 1.374446 0.116089 0.066641
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 350.76 PRESS = 0.0
- Etot = -22.0767 EKtot = 31.0178 EPtot = -53.0946
- BOND = 8.0743 ANGLE = 17.1483 DIHED = 31.5084
- 1-4 NB = 4.8096 1-4 EEL = 280.7453 VDWAALS = 2.9299
- EELEC = -398.3104 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) = 303.01 PRESS = 0.0
- Etot = -23.1121 EKtot = 26.7950 EPtot = -49.9071
- BOND = 7.4230 ANGLE = 19.9858 DIHED = 29.3918
- 1-4 NB = 6.1158 1-4 EEL = 281.6720 VDWAALS = 3.4547
- EELEC = -397.9504 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) = 45.63 PRESS = 0.0
- Etot = 5.9005 EKtot = 4.0352 EPtot = 4.3021
- BOND = 2.3589 ANGLE = 3.8096 DIHED = 3.1043
- 1-4 NB = 1.2756 1-4 EEL = 4.3073 VDWAALS = 2.9894
- EELEC = 6.0369 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 0.72% of List )
- | Other 0.07 (99.28% of List )
- | List time 0.07 ( 0.14% of Nonbo)
- | Short_ene time 46.86 (98.62% of Direc)
- | Other 0.66 ( 1.38% of Direc)
- | Direct Ewald time 47.52 (94.24% of Ewald)
- | Force Adjust 0.09 ( 0.18% of Ewald)
- | Virial junk 0.09 ( 0.18% of Ewald)
- | Start synchronizatio 0.06 ( 0.11% of Ewald)
- | Other 2.66 ( 5.28% of Ewald)
- | Ewald time 50.42 (99.32% of Nonbo)
- | IPS excludes 0.05 ( 0.09% of Nonbo)
- | Other 0.23 ( 0.46% of Nonbo)
- | Nonbond force 50.77 (64.05% of Force)
- | Bond/Angle/Dihedral 28.11 (35.47% of Force)
- | Other 0.38 ( 0.49% of Force)
- | Force time 79.27 (79.99% of Runmd)
- | Shake time 1.31 ( 1.33% of Runmd)
- | Verlet update time 18.22 (18.39% of Runmd)
- | Other 0.29 ( 0.29% of Runmd)
- | Runmd Time 99.10 (100.0% of Total)
- | Other 0.01 ( 0.01% of Total)
- | Total time 99.11 (100.0% of ALL )
- | Number of list builds : 1
- | Highest rstack allocated: 135
- | Highest istack allocated: 27
- | Final Performance Info:
- | -----------------------------------------------------
- | Average timings for all steps:
- | Elapsed(s) = 99.10 Per Step(ms) = 0.10
- | ns/day = 1743.75 seconds/ns = 49.55
- | -----------------------------------------------------
- | Job began at 05:33:45.374 on 09/22/2020
- | Setup done at 05:33:45.383 on 09/22/2020
- | Run done at 05:35:24.480 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