|
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 06:49:39
- | Executable path: sander
- | Working directory: /home/sebastian/SBG-master/all/4-R3
- | Hostname: Unknown
- [-O]verwriting output
- File Assignments:
- | MDIN: dmd.1.inp
- | MDOUT: NALAALACASP-R3.dmd.1.out
- |INPCRD: min.1.crd
- | PARM: p.1.top
- |RESTRT: NALAALACASP-R3.prod.1.crd
- | REFC: refc
- | MDVEL: mdvel
- | MDFRC: mdfrc
- | MDEN: mden
- | MDCRD: NALAALACASP-R3.dmd.1.traj
- |MDINFO: mdinfo
- | MTMD: mtmd
- |INPDIP: inpdip
- |RSTDIP: rstdip
- |INPTRA: inptraj
- Here is the input file:
- 35 prod
- &cntrl
- imin=0,ntb=0,cut=999,tempi=303.0, temp0=303.0,
- ntt=3,nstlim=1000000,ntpr=5000,ntwx=5000,
- gamma_ln=1.0,ntc=2,ntf=2,dt=0.002,
- &end
- --------------------------------------------------------------------------------
- 1. RESOURCE USE:
- --------------------------------------------------------------------------------
- | Flags:
- | NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
- | *** cutoff > system size, list only builds once
- |Largest sphere to fit in unit cell has radius = 32.908
- | New format PARM file being parsed.
- | Version = 1.000 Date = 09/22/20 Time = 06:49:37
- 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 = -11.5969 EKtot = 31.9976 EPtot = -43.5945
- BOND = 1.1799 ANGLE = 9.3921 DIHED = 20.6340
- 1-4 NB = 6.1189 1-4 EEL = 273.4513 VDWAALS = 1.7943
- EELEC = -356.1650 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.134377 1.760849 -0.030094
- | RE_POSITION Moving by 0.264905 0.252202 1.232827
- | RE_POSITION Moving by -0.603051 1.211502 0.079664
- | RE_POSITION Moving by -1.511313 1.309364 -2.404354
- | RE_POSITION Moving by -0.103230 -0.110730 -1.924610
- NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 313.32 PRESS = 0.0
- Etot = -25.9447 EKtot = 27.7067 EPtot = -53.6514
- BOND = 5.5757 ANGLE = 23.5736 DIHED = 24.5537
- 1-4 NB = 7.3782 1-4 EEL = 281.3768 VDWAALS = -0.4099
- EELEC = -395.6996 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.588127 -3.068099 -2.889407
- | RE_POSITION Moving by -0.764499 -0.237956 -0.575570
- | RE_POSITION Moving by -0.169835 1.776363 0.335296
- | RE_POSITION Moving by 0.076107 0.430891 0.128358
- | RE_POSITION Moving by 0.125045 -2.629166 -0.336595
- NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 296.76 PRESS = 0.0
- Etot = -16.2535 EKtot = 26.2422 EPtot = -42.4957
- BOND = 10.5478 ANGLE = 22.0656 DIHED = 23.1229
- 1-4 NB = 7.7566 1-4 EEL = 284.8845 VDWAALS = 3.2998
- EELEC = -394.1730 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.400042 0.738529 -1.395445
- | RE_POSITION Moving by -0.307555 0.246439 1.794970
- | RE_POSITION Moving by 1.387562 -0.236058 1.295054
- | RE_POSITION Moving by 2.372702 0.045865 0.502486
- | RE_POSITION Moving by -1.004689 1.995805 1.387161
- NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 315.68 PRESS = 0.0
- Etot = -20.3332 EKtot = 27.9153 EPtot = -48.2485
- BOND = 8.1610 ANGLE = 15.1613 DIHED = 27.5456
- 1-4 NB = 6.9630 1-4 EEL = 285.3007 VDWAALS = 4.4237
- EELEC = -395.8038 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.987680 0.768719 0.180395
- | RE_POSITION Moving by 0.174380 3.711628 -1.019517
- | RE_POSITION Moving by -0.095547 -0.404958 3.261906
- | RE_POSITION Moving by 0.742160 2.340157 0.477002
- | RE_POSITION Moving by -1.232763 1.744490 -1.165371
- NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 329.18 PRESS = 0.0
- Etot = -20.5746 EKtot = 29.1097 EPtot = -49.6843
- BOND = 9.3052 ANGLE = 19.8023 DIHED = 26.5810
- 1-4 NB = 5.7163 1-4 EEL = 286.2898 VDWAALS = 6.2763
- EELEC = -403.6552 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.740462 -2.012601 -1.865067
- | RE_POSITION Moving by -1.258792 -3.006544 1.231246
- | RE_POSITION Moving by 0.188683 0.464458 -0.764870
- | RE_POSITION Moving by 0.755283 -1.306467 0.025982
- | RE_POSITION Moving by 0.157453 0.307577 1.589309
- NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 278.64 PRESS = 0.0
- Etot = -23.1385 EKtot = 24.6402 EPtot = -47.7787
- BOND = 4.9615 ANGLE = 26.2419 DIHED = 24.2971
- 1-4 NB = 6.4579 1-4 EEL = 285.8818 VDWAALS = 2.9561
- EELEC = -398.5751 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.545157 -0.081652 1.863606
- | RE_POSITION Moving by 0.030054 -1.655477 -1.625049
- | RE_POSITION Moving by 0.188850 0.002859 -0.229672
- | RE_POSITION Moving by 1.749668 -0.750649 0.501808
- | RE_POSITION Moving by 2.170938 -5.211273 -0.675236
- NSTEP = 30000 TIME(PS) = 60.000 TEMP(K) = 309.27 PRESS = 0.0
- Etot = -17.0076 EKtot = 27.3487 EPtot = -44.3563
- BOND = 5.6931 ANGLE = 22.1050 DIHED = 29.9075
- 1-4 NB = 7.3675 1-4 EEL = 284.7456 VDWAALS = 4.0382
- EELEC = -398.2133 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.827299 0.702094 -1.407135
- | RE_POSITION Moving by 2.481817 1.386693 -1.974926
- | RE_POSITION Moving by 2.511712 1.154436 1.381602
- | RE_POSITION Moving by -0.563725 -1.618020 2.072392
- | RE_POSITION Moving by -0.347730 -1.978157 -1.415957
- NSTEP = 35000 TIME(PS) = 70.000 TEMP(K) = 313.16 PRESS = 0.0
- Etot = -27.4544 EKtot = 27.6928 EPtot = -55.1472
- BOND = 4.6989 ANGLE = 16.7204 DIHED = 22.3138
- 1-4 NB = 6.9977 1-4 EEL = 282.7409 VDWAALS = 1.1817
- EELEC = -389.8007 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.376276 1.693263 0.276686
- | RE_POSITION Moving by 0.380749 -1.456707 1.098174
- | RE_POSITION Moving by -1.617099 0.105289 0.595672
- | RE_POSITION Moving by 0.542776 -3.324845 -0.514729
- | RE_POSITION Moving by -1.582743 -2.822112 2.386332
- NSTEP = 40000 TIME(PS) = 80.000 TEMP(K) = 306.42 PRESS = 0.0
- Etot = -25.1288 EKtot = 27.0964 EPtot = -52.2251
- BOND = 6.2691 ANGLE = 19.2621 DIHED = 30.3549
- 1-4 NB = 6.2000 1-4 EEL = 289.1909 VDWAALS = -1.0468
- EELEC = -402.4554 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.520049 0.128321 2.011864
- | RE_POSITION Moving by 1.693115 -0.552367 1.710866
- | RE_POSITION Moving by -0.233280 0.211285 0.733671
- | RE_POSITION Moving by 0.654417 -0.156980 2.292440
- | RE_POSITION Moving by 3.831382 -2.119056 -1.261530
- NSTEP = 45000 TIME(PS) = 90.000 TEMP(K) = 285.46 PRESS = 0.0
- Etot = -26.7295 EKtot = 25.2434 EPtot = -51.9729
- BOND = 7.5331 ANGLE = 21.7361 DIHED = 23.9902
- 1-4 NB = 7.0748 1-4 EEL = 285.6524 VDWAALS = 2.3014
- EELEC = -400.2609 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.390064 1.977559 -1.190848
- | RE_POSITION Moving by 1.455660 -1.305119 1.476666
- | RE_POSITION Moving by -0.639332 -0.832155 -1.596823
- | RE_POSITION Moving by -1.021056 1.944658 1.162626
- | RE_POSITION Moving by -0.625566 0.018644 1.126458
- NSTEP = 50000 TIME(PS) = 100.000 TEMP(K) = 341.18 PRESS = 0.0
- Etot = -15.5604 EKtot = 30.1707 EPtot = -45.7311
- BOND = 6.7562 ANGLE = 19.8862 DIHED = 26.4833
- 1-4 NB = 7.3535 1-4 EEL = 281.4200 VDWAALS = 1.7728
- EELEC = -389.4033 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.340902 -0.611385 -1.372995
- | RE_POSITION Moving by 0.858445 0.926071 4.100135
- | RE_POSITION Moving by 2.117039 1.081936 2.132457
- | RE_POSITION Moving by 2.624576 1.108078 0.806781
- | RE_POSITION Moving by -1.210585 -0.741530 -0.421362
- NSTEP = 55000 TIME(PS) = 110.000 TEMP(K) = 264.76 PRESS = 0.0
- Etot = -22.1124 EKtot = 23.4125 EPtot = -45.5249
- BOND = 7.3446 ANGLE = 23.5579 DIHED = 29.5894
- 1-4 NB = 7.5791 1-4 EEL = 281.5944 VDWAALS = 7.5390
- EELEC = -402.7292 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.953787 1.938075 1.062191
- | RE_POSITION Moving by 0.880306 0.690395 2.138982
- | RE_POSITION Moving by 1.068447 1.496568 2.375719
- | RE_POSITION Moving by 1.214814 -2.118377 -2.072696
- | RE_POSITION Moving by 2.618072 -0.084914 -2.152165
- NSTEP = 60000 TIME(PS) = 120.000 TEMP(K) = 341.10 PRESS = 0.0
- Etot = -22.2632 EKtot = 30.1634 EPtot = -52.4266
- BOND = 9.8466 ANGLE = 15.0938 DIHED = 27.3741
- 1-4 NB = 4.2145 1-4 EEL = 286.4828 VDWAALS = -0.0783
- EELEC = -395.3601 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.994444 -0.999237 -0.940134
- | RE_POSITION Moving by 1.364467 1.561114 2.276748
- | RE_POSITION Moving by 1.776000 0.878988 0.291967
- | RE_POSITION Moving by 2.659380 1.456413 0.662215
- | RE_POSITION Moving by 1.721798 -0.144002 2.453792
- NSTEP = 65000 TIME(PS) = 130.000 TEMP(K) = 287.21 PRESS = 0.0
- Etot = -26.3162 EKtot = 25.3982 EPtot = -51.7144
- BOND = 9.6768 ANGLE = 18.0784 DIHED = 23.8718
- 1-4 NB = 7.0149 1-4 EEL = 285.2134 VDWAALS = 2.0560
- EELEC = -397.6256 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.678032 -0.267470 -1.626797
- | RE_POSITION Moving by 1.103969 -3.371178 -0.479355
- | RE_POSITION Moving by 1.648424 -1.447564 -2.782466
- | RE_POSITION Moving by 1.187127 1.985283 -0.525277
- | RE_POSITION Moving by -2.466842 1.776896 -1.293899
- NSTEP = 70000 TIME(PS) = 140.000 TEMP(K) = 308.98 PRESS = 0.0
- Etot = -16.0484 EKtot = 27.3232 EPtot = -43.3716
- BOND = 12.7457 ANGLE = 22.2187 DIHED = 25.9565
- 1-4 NB = 5.7981 1-4 EEL = 285.8000 VDWAALS = 4.8873
- EELEC = -400.7779 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.585058 -0.148414 -2.485431
- | RE_POSITION Moving by -2.608337 -0.213628 -2.266352
- | RE_POSITION Moving by -1.717556 0.127907 -0.502502
- | RE_POSITION Moving by -1.314261 0.266557 -0.254620
- | RE_POSITION Moving by -1.721096 -0.433992 0.918980
- NSTEP = 75000 TIME(PS) = 150.000 TEMP(K) = 287.74 PRESS = 0.0
- Etot = -24.5027 EKtot = 25.4445 EPtot = -49.9472
- BOND = 8.6571 ANGLE = 20.4170 DIHED = 27.5182
- 1-4 NB = 5.2520 1-4 EEL = 282.7171 VDWAALS = 0.6024
- EELEC = -395.1109 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.430709 -0.843877 -0.238823
- | RE_POSITION Moving by -1.836107 -2.958006 -0.221439
- | RE_POSITION Moving by 0.390751 -1.121854 -1.788706
- | RE_POSITION Moving by -0.829558 0.657427 0.255833
- | RE_POSITION Moving by 0.357338 -0.333565 -1.072183
- NSTEP = 80000 TIME(PS) = 160.000 TEMP(K) = 311.31 PRESS = 0.0
- Etot = -20.0971 EKtot = 27.5290 EPtot = -47.6261
- BOND = 3.5589 ANGLE = 20.6360 DIHED = 25.1191
- 1-4 NB = 6.3886 1-4 EEL = 283.0575 VDWAALS = 5.2935
- EELEC = -391.6796 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.754869 -0.120971 -0.138554
- | RE_POSITION Moving by 2.120023 -0.908038 2.269051
- | RE_POSITION Moving by -0.089820 1.056766 3.368123
- | RE_POSITION Moving by -1.355475 1.524392 -1.263812
- | RE_POSITION Moving by -0.786728 2.203315 -0.829607
- NSTEP = 85000 TIME(PS) = 170.000 TEMP(K) = 243.77 PRESS = 0.0
- Etot = -28.6309 EKtot = 21.5570 EPtot = -50.1879
- BOND = 6.2776 ANGLE = 22.4730 DIHED = 24.0771
- 1-4 NB = 5.1729 1-4 EEL = 284.9604 VDWAALS = 0.0094
- EELEC = -393.1582 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.449300 -0.103972 -0.623546
- | RE_POSITION Moving by 1.082082 -0.661138 -0.920352
- | RE_POSITION Moving by 1.822291 0.143887 -1.252298
- | RE_POSITION Moving by -0.192771 1.886434 -1.537442
- | RE_POSITION Moving by -0.702844 1.474338 -0.571004
- NSTEP = 90000 TIME(PS) = 180.000 TEMP(K) = 306.26 PRESS = 0.0
- Etot = -22.9600 EKtot = 27.0828 EPtot = -50.0428
- BOND = 8.5041 ANGLE = 22.6370 DIHED = 24.3643
- 1-4 NB = 6.2656 1-4 EEL = 286.7806 VDWAALS = 4.6669
- EELEC = -403.2614 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.749566 -0.911907 -2.914625
- | RE_POSITION Moving by -0.090053 1.752029 -1.851863
- | RE_POSITION Moving by 2.722490 0.727174 0.366750
- | RE_POSITION Moving by -3.662250 0.074648 -0.533228
- | RE_POSITION Moving by 0.741478 -2.332199 0.753757
- NSTEP = 95000 TIME(PS) = 190.000 TEMP(K) = 275.24 PRESS = 0.0
- Etot = -25.2579 EKtot = 24.3393 EPtot = -49.5972
- BOND = 7.6061 ANGLE = 17.3759 DIHED = 26.1597
- 1-4 NB = 6.2193 1-4 EEL = 285.1169 VDWAALS = 4.8160
- EELEC = -396.8911 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.150659 -1.627753 -1.591995
- | RE_POSITION Moving by -1.774700 0.259335 0.725859
- | RE_POSITION Moving by -1.570092 0.627141 2.193147
- | RE_POSITION Moving by -1.396516 -0.038165 -0.519897
- | RE_POSITION Moving by 1.064041 2.635175 -0.469757
- NSTEP = 100000 TIME(PS) = 200.000 TEMP(K) = 347.90 PRESS = 0.0
- Etot = -8.8976 EKtot = 30.7650 EPtot = -39.6627
- BOND = 9.6303 ANGLE = 27.1611 DIHED = 24.4303
- 1-4 NB = 5.5162 1-4 EEL = 283.9731 VDWAALS = 5.8159
- EELEC = -396.1895 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.197850 0.234303 0.678598
- | RE_POSITION Moving by 3.826309 3.204027 0.627095
- | RE_POSITION Moving by -1.195794 0.736879 -1.002602
- | RE_POSITION Moving by -0.337234 0.150071 0.338780
- | RE_POSITION Moving by -0.186782 0.048315 0.193988
- NSTEP = 105000 TIME(PS) = 210.000 TEMP(K) = 290.41 PRESS = 0.0
- Etot = -25.0137 EKtot = 25.6811 EPtot = -50.6948
- BOND = 5.6111 ANGLE = 15.0577 DIHED = 22.7974
- 1-4 NB = 8.8148 1-4 EEL = 292.3332 VDWAALS = 0.5478
- EELEC = -395.8568 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.278045 -2.322408 1.239727
- | RE_POSITION Moving by 0.589032 0.604650 0.023498
- | RE_POSITION Moving by -1.604595 -2.010814 -2.276139
- | RE_POSITION Moving by -2.588714 0.146550 -0.682299
- | RE_POSITION Moving by -2.778486 -1.275560 -0.427299
- NSTEP = 110000 TIME(PS) = 220.000 TEMP(K) = 224.45 PRESS = 0.0
- Etot = -19.7384 EKtot = 19.8479 EPtot = -39.5863
- BOND = 5.7411 ANGLE = 34.6172 DIHED = 23.2109
- 1-4 NB = 6.1840 1-4 EEL = 277.8492 VDWAALS = 1.1892
- EELEC = -388.3779 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.384418 -3.237593 -0.184305
- | RE_POSITION Moving by 1.009189 -2.577148 -2.420063
- | RE_POSITION Moving by -0.392934 -0.211543 -1.274219
- | RE_POSITION Moving by 0.161456 0.812880 -0.707718
- | RE_POSITION Moving by 0.342273 -0.375241 0.977565
- NSTEP = 115000 TIME(PS) = 230.000 TEMP(K) = 425.83 PRESS = 0.0
- Etot = -4.3752 EKtot = 37.6561 EPtot = -42.0313
- BOND = 9.1140 ANGLE = 24.3416 DIHED = 27.5959
- 1-4 NB = 6.0208 1-4 EEL = 285.8788 VDWAALS = -1.5405
- EELEC = -393.4420 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.414225 -1.026143 1.997080
- | RE_POSITION Moving by 0.664771 -1.395860 0.598516
- | RE_POSITION Moving by 0.028967 0.421805 -1.111188
- | RE_POSITION Moving by -1.212439 -0.899483 1.560094
- | RE_POSITION Moving by -1.874063 -0.323638 1.945270
- NSTEP = 120000 TIME(PS) = 240.000 TEMP(K) = 320.64 PRESS = 0.0
- Etot = -17.0039 EKtot = 28.3546 EPtot = -45.3585
- BOND = 7.8090 ANGLE = 18.6873 DIHED = 24.7771
- 1-4 NB = 8.4358 1-4 EEL = 293.8408 VDWAALS = 0.9421
- EELEC = -399.8507 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.169131 1.349822 1.023797
- | RE_POSITION Moving by -1.316791 0.369338 -0.888383
- | RE_POSITION Moving by -0.750487 -1.969448 1.011974
- | RE_POSITION Moving by 0.115376 0.344072 0.460241
- | RE_POSITION Moving by -2.390729 -1.776422 -2.124066
- NSTEP = 125000 TIME(PS) = 250.000 TEMP(K) = 281.89 PRESS = 0.0
- Etot = -28.0954 EKtot = 24.9279 EPtot = -53.0233
- BOND = 5.1256 ANGLE = 19.6219 DIHED = 24.1186
- 1-4 NB = 6.6397 1-4 EEL = 286.2459 VDWAALS = -0.5682
- EELEC = -394.2069 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.322600 -0.613248 -0.157115
- | RE_POSITION Moving by -0.369425 0.895973 -0.406216
- | RE_POSITION Moving by 3.233344 0.762453 1.013053
- | RE_POSITION Moving by 5.442129 -0.984835 -1.172603
- | RE_POSITION Moving by 2.731683 -0.230714 -2.332220
- NSTEP = 130000 TIME(PS) = 260.000 TEMP(K) = 295.00 PRESS = 0.0
- Etot = -22.0008 EKtot = 26.0871 EPtot = -48.0879
- BOND = 8.5587 ANGLE = 23.7441 DIHED = 23.1017
- 1-4 NB = 5.9211 1-4 EEL = 279.7842 VDWAALS = 1.6722
- EELEC = -390.8699 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.887002 1.043888 -0.057113
- | RE_POSITION Moving by 0.692097 -0.168932 -0.138237
- | RE_POSITION Moving by 0.296459 2.240178 -0.135802
- | RE_POSITION Moving by 1.402688 -2.129736 -1.005621
- | RE_POSITION Moving by -1.780031 -2.847538 -2.245665
- NSTEP = 135000 TIME(PS) = 270.000 TEMP(K) = 282.62 PRESS = 0.0
- Etot = -21.8101 EKtot = 24.9918 EPtot = -46.8019
- BOND = 11.3018 ANGLE = 19.3638 DIHED = 22.7177
- 1-4 NB = 6.6378 1-4 EEL = 279.9662 VDWAALS = -0.4982
- EELEC = -386.2909 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.521430 -0.103201 1.807746
- | RE_POSITION Moving by 0.437846 -1.674203 -0.739567
- | RE_POSITION Moving by -1.400010 2.067472 0.459191
- | RE_POSITION Moving by -2.285816 1.607403 1.288469
- | RE_POSITION Moving by -2.302517 -0.747851 0.106850
- NSTEP = 140000 TIME(PS) = 280.000 TEMP(K) = 293.48 PRESS = 0.0
- Etot = -23.4551 EKtot = 25.9522 EPtot = -49.4073
- BOND = 5.6708 ANGLE = 24.9340 DIHED = 25.9389
- 1-4 NB = 7.4859 1-4 EEL = 284.2981 VDWAALS = 0.2883
- EELEC = -398.0232 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.030831 0.674448 0.239903
- | RE_POSITION Moving by 3.167670 1.036363 1.476210
- | RE_POSITION Moving by -2.368482 0.091057 1.886371
- | RE_POSITION Moving by -0.502994 0.941170 0.142742
- | RE_POSITION Moving by 2.889777 -0.684178 -0.062201
- NSTEP = 145000 TIME(PS) = 290.000 TEMP(K) = 303.38 PRESS = 0.0
- Etot = -21.1591 EKtot = 26.8276 EPtot = -47.9867
- BOND = 9.1592 ANGLE = 19.6058 DIHED = 26.4780
- 1-4 NB = 6.9996 1-4 EEL = 288.3408 VDWAALS = 2.7823
- EELEC = -401.3524 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.698017 -1.420083 0.544304
- | RE_POSITION Moving by -1.266999 2.128080 0.625014
- | RE_POSITION Moving by -2.718249 1.140937 -1.299184
- | RE_POSITION Moving by -0.482945 2.870753 0.292550
- | RE_POSITION Moving by -0.500306 3.298516 2.945848
- NSTEP = 150000 TIME(PS) = 300.000 TEMP(K) = 219.12 PRESS = 0.0
- Etot = -28.0728 EKtot = 19.3765 EPtot = -47.4493
- BOND = 7.8565 ANGLE = 22.2273 DIHED = 26.1343
- 1-4 NB = 4.7034 1-4 EEL = 286.6366 VDWAALS = -0.6457
- EELEC = -394.3616 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.658271 2.220321 2.268928
- | RE_POSITION Moving by -1.993544 -0.619482 -0.452177
- | RE_POSITION Moving by -1.010490 0.921057 -0.862459
- | RE_POSITION Moving by -1.798398 -0.091791 2.483629
- | RE_POSITION Moving by 2.816218 0.985034 -1.477883
- NSTEP = 155000 TIME(PS) = 310.000 TEMP(K) = 280.09 PRESS = 0.0
- Etot = -22.9255 EKtot = 24.7682 EPtot = -47.6937
- BOND = 9.1956 ANGLE = 26.2594 DIHED = 22.6051
- 1-4 NB = 6.1653 1-4 EEL = 280.7695 VDWAALS = 2.3384
- EELEC = -395.0271 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.914966 -1.005232 -2.120499
- | RE_POSITION Moving by -0.807326 -0.666419 1.203628
- | RE_POSITION Moving by -1.876739 1.459509 0.772650
- | RE_POSITION Moving by -2.460241 -0.443857 1.092149
- | RE_POSITION Moving by -1.748939 0.568950 -1.840328
- NSTEP = 160000 TIME(PS) = 320.000 TEMP(K) = 287.00 PRESS = 0.0
- Etot = -19.5841 EKtot = 25.3797 EPtot = -44.9637
- BOND = 6.6965 ANGLE = 18.0346 DIHED = 25.0241
- 1-4 NB = 8.5429 1-4 EEL = 291.9117 VDWAALS = 0.3668
- EELEC = -395.5403 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.050878 0.253528 0.994179
- | RE_POSITION Moving by -1.290674 -0.316563 1.318049
- | RE_POSITION Moving by 0.151015 1.738951 0.196507
- | RE_POSITION Moving by 0.291485 3.301456 -1.474425
- | RE_POSITION Moving by -0.060678 2.636333 -2.626184
- NSTEP = 165000 TIME(PS) = 330.000 TEMP(K) = 343.94 PRESS = 0.0
- Etot = -17.1168 EKtot = 30.4149 EPtot = -47.5317
- BOND = 6.8608 ANGLE = 21.6316 DIHED = 27.1749
- 1-4 NB = 4.9202 1-4 EEL = 279.6515 VDWAALS = 6.3200
- EELEC = -394.0907 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.516657 -1.781244 0.495914
- | RE_POSITION Moving by -0.649315 -2.407031 -1.575648
- | RE_POSITION Moving by -0.309932 0.116177 -0.715095
- | RE_POSITION Moving by 4.129480 -1.371941 -0.697556
- | RE_POSITION Moving by 1.293215 0.289322 -1.134791
- NSTEP = 170000 TIME(PS) = 340.000 TEMP(K) = 245.55 PRESS = 0.0
- Etot = -20.9766 EKtot = 21.7137 EPtot = -42.6903
- BOND = 10.5786 ANGLE = 22.1748 DIHED = 24.4913
- 1-4 NB = 8.8415 1-4 EEL = 288.6506 VDWAALS = 3.0484
- EELEC = -400.4756 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.531454 -0.800109 1.130307
- | RE_POSITION Moving by -1.831910 -0.959184 2.440868
- | RE_POSITION Moving by -0.090251 -1.168547 3.443169
- | RE_POSITION Moving by -2.127635 -1.085832 -0.009344
- | RE_POSITION Moving by 0.444527 -0.990236 0.817640
- NSTEP = 175000 TIME(PS) = 350.000 TEMP(K) = 281.68 PRESS = 0.0
- Etot = -16.7159 EKtot = 24.9092 EPtot = -41.6251
- BOND = 9.6766 ANGLE = 24.7182 DIHED = 25.7721
- 1-4 NB = 7.7445 1-4 EEL = 287.3024 VDWAALS = 5.8553
- EELEC = -402.6942 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.141873 -0.906565 0.502218
- | RE_POSITION Moving by 1.729118 -2.150534 -1.808946
- | RE_POSITION Moving by 2.092075 -1.335515 0.110565
- | RE_POSITION Moving by 2.712697 0.555441 0.292250
- | RE_POSITION Moving by -0.880533 -3.759450 -1.079957
- NSTEP = 180000 TIME(PS) = 360.000 TEMP(K) = 379.70 PRESS = 0.0
- Etot = -15.5823 EKtot = 33.5767 EPtot = -49.1590
- BOND = 11.5608 ANGLE = 17.0381 DIHED = 20.6254
- 1-4 NB = 8.7467 1-4 EEL = 288.0470 VDWAALS = -0.4585
- EELEC = -394.7185 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.231946 -3.151877 -1.545341
- | RE_POSITION Moving by 0.693147 -0.793721 -0.834971
- | RE_POSITION Moving by -1.065320 -0.775999 -1.160184
- | RE_POSITION Moving by 0.851440 0.229735 2.108675
- | RE_POSITION Moving by 2.207512 1.655234 1.329356
- NSTEP = 185000 TIME(PS) = 370.000 TEMP(K) = 250.60 PRESS = 0.0
- Etot = -32.3790 EKtot = 22.1603 EPtot = -54.5393
- BOND = 3.3835 ANGLE = 14.2546 DIHED = 24.1933
- 1-4 NB = 8.6749 1-4 EEL = 283.2644 VDWAALS = 2.2911
- EELEC = -390.6013 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.705946 0.745238 -0.123195
- | RE_POSITION Moving by 2.730193 -2.548237 -0.248817
- | RE_POSITION Moving by 0.566959 -1.564532 0.601079
- | RE_POSITION Moving by 1.744249 1.409052 -0.685457
- | RE_POSITION Moving by -0.575835 0.514662 2.683638
- NSTEP = 190000 TIME(PS) = 380.000 TEMP(K) = 356.04 PRESS = 0.0
- Etot = -18.7764 EKtot = 31.4844 EPtot = -50.2608
- BOND = 5.3237 ANGLE = 20.9169 DIHED = 27.2870
- 1-4 NB = 6.0891 1-4 EEL = 287.0825 VDWAALS = -0.2168
- EELEC = -396.7432 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.755954 1.202411 0.585686
- | RE_POSITION Moving by -1.680128 2.435276 -0.017078
- | RE_POSITION Moving by -2.126899 1.494099 -0.267841
- | RE_POSITION Moving by -2.427683 1.974123 -1.756632
- | RE_POSITION Moving by 1.548340 -1.999430 -3.030267
- NSTEP = 195000 TIME(PS) = 390.000 TEMP(K) = 408.76 PRESS = 0.0
- Etot = -15.1890 EKtot = 36.1469 EPtot = -51.3359
- BOND = 3.5896 ANGLE = 18.8509 DIHED = 25.3740
- 1-4 NB = 7.1276 1-4 EEL = 280.9514 VDWAALS = -0.2998
- EELEC = -386.9296 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.792150 -0.806405 -3.676696
- | RE_POSITION Moving by 2.131181 -0.911071 1.086999
- | RE_POSITION Moving by 2.574994 -0.473800 1.387535
- | RE_POSITION Moving by 2.863444 -0.951874 2.746367
- | RE_POSITION Moving by -2.165703 2.683686 -0.740232
- NSTEP = 200000 TIME(PS) = 400.000 TEMP(K) = 297.81 PRESS = 0.0
- Etot = -23.7865 EKtot = 26.3357 EPtot = -50.1222
- BOND = 9.2771 ANGLE = 16.4628 DIHED = 24.5186
- 1-4 NB = 8.1439 1-4 EEL = 285.0037 VDWAALS = -1.4019
- EELEC = -392.1266 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.811002 -0.983837 1.513469
- | RE_POSITION Moving by -0.356435 -2.055442 -0.124200
- | RE_POSITION Moving by -0.690646 -1.763292 0.176737
- | RE_POSITION Moving by 0.026492 0.491466 0.620491
- | RE_POSITION Moving by -0.714467 -2.567940 0.434680
- NSTEP = 205000 TIME(PS) = 410.000 TEMP(K) = 255.90 PRESS = 0.0
- Etot = -21.8157 EKtot = 22.6290 EPtot = -44.4447
- BOND = 6.7997 ANGLE = 21.1662 DIHED = 24.4355
- 1-4 NB = 6.1912 1-4 EEL = 285.8179 VDWAALS = 0.4245
- EELEC = -389.2798 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.312251 -1.370286 2.957606
- | RE_POSITION Moving by -1.866418 -0.833094 -0.623480
- | RE_POSITION Moving by 0.049305 0.775735 1.075239
- | RE_POSITION Moving by -1.153078 0.202631 -1.974580
- | RE_POSITION Moving by -1.964143 0.151374 1.710352
- NSTEP = 210000 TIME(PS) = 420.000 TEMP(K) = 302.30 PRESS = 0.0
- Etot = -24.0410 EKtot = 26.7328 EPtot = -50.7738
- BOND = 2.7359 ANGLE = 22.2242 DIHED = 22.6922
- 1-4 NB = 7.7503 1-4 EEL = 287.4560 VDWAALS = 5.5457
- EELEC = -399.1782 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.478796 -1.205587 -1.466422
- | RE_POSITION Moving by -0.952163 -1.295063 1.097447
- | RE_POSITION Moving by -0.596059 -1.707281 2.598627
- | RE_POSITION Moving by 4.125765 0.520157 0.086268
- | RE_POSITION Moving by -1.145081 -1.827171 -0.848172
- NSTEP = 215000 TIME(PS) = 430.000 TEMP(K) = 303.62 PRESS = 0.0
- Etot = -14.6353 EKtot = 26.8491 EPtot = -41.4844
- BOND = 6.8758 ANGLE = 26.5580 DIHED = 24.3540
- 1-4 NB = 8.9790 1-4 EEL = 280.7300 VDWAALS = 4.3413
- EELEC = -393.3225 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.395193 -1.669574 -1.214738
- | RE_POSITION Moving by 2.096305 -3.432846 -2.410669
- | RE_POSITION Moving by 0.704296 -3.030673 -0.581305
- | RE_POSITION Moving by -0.956949 -1.841313 0.299907
- | RE_POSITION Moving by -1.093436 0.141830 0.196693
- NSTEP = 220000 TIME(PS) = 440.000 TEMP(K) = 261.65 PRESS = 0.0
- Etot = -18.1184 EKtot = 23.1373 EPtot = -41.2557
- BOND = 9.3180 ANGLE = 25.5251 DIHED = 22.2191
- 1-4 NB = 6.6092 1-4 EEL = 281.3733 VDWAALS = 4.3591
- EELEC = -390.6594 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.384670 0.392103 1.039930
- | RE_POSITION Moving by -1.389098 -0.428752 -0.675503
- | RE_POSITION Moving by -2.622525 1.094662 2.639511
- | RE_POSITION Moving by 0.261675 -0.722536 1.360094
- | RE_POSITION Moving by -0.408126 -0.698494 0.594384
- NSTEP = 225000 TIME(PS) = 450.000 TEMP(K) = 280.81 PRESS = 0.0
- Etot = -21.9735 EKtot = 24.8321 EPtot = -46.8056
- BOND = 5.3612 ANGLE = 20.6086 DIHED = 26.1478
- 1-4 NB = 8.4256 1-4 EEL = 285.6937 VDWAALS = 0.9773
- EELEC = -394.0198 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.019961 -1.906242 0.664272
- | RE_POSITION Moving by 2.309195 -1.259037 -1.188105
- | RE_POSITION Moving by 1.088035 -0.136138 -0.768204
- | RE_POSITION Moving by -2.840756 -1.109759 0.267519
- | RE_POSITION Moving by -5.563432 0.335070 -0.595787
- NSTEP = 230000 TIME(PS) = 460.000 TEMP(K) = 279.29 PRESS = 0.0
- Etot = -21.3945 EKtot = 24.6979 EPtot = -46.0924
- BOND = 7.5987 ANGLE = 22.8146 DIHED = 22.2558
- 1-4 NB = 5.8770 1-4 EEL = 285.3410 VDWAALS = 3.5486
- EELEC = -393.5281 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.231603 1.289884 0.989966
- | RE_POSITION Moving by 2.302332 0.453960 -0.418412
- | RE_POSITION Moving by 0.337893 0.419277 0.470962
- | RE_POSITION Moving by -0.853876 -1.931516 1.549805
- | RE_POSITION Moving by 1.774924 1.446261 -0.767724
- NSTEP = 235000 TIME(PS) = 470.000 TEMP(K) = 386.65 PRESS = 0.0
- Etot = -10.3041 EKtot = 34.1918 EPtot = -44.4958
- BOND = 9.3593 ANGLE = 20.8352 DIHED = 26.9995
- 1-4 NB = 6.6541 1-4 EEL = 283.3605 VDWAALS = 1.9067
- EELEC = -393.6112 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 3.022692 0.274653 1.422657
- | RE_POSITION Moving by -0.124360 0.290570 1.219415
- | RE_POSITION Moving by -1.247607 -0.700849 0.204248
- | RE_POSITION Moving by 1.912990 1.726372 -0.182594
- | RE_POSITION Moving by 1.507101 1.769703 0.356657
- NSTEP = 240000 TIME(PS) = 480.000 TEMP(K) = 350.64 PRESS = 0.0
- Etot = -21.7829 EKtot = 31.0068 EPtot = -52.7897
- BOND = 5.9848 ANGLE = 16.7228 DIHED = 26.6577
- 1-4 NB = 5.1108 1-4 EEL = 280.5654 VDWAALS = 4.0605
- EELEC = -391.8918 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.651803 -1.266802 -0.960453
- | RE_POSITION Moving by 0.351573 0.384571 -2.578154
- | RE_POSITION Moving by 2.301613 -0.287702 0.944562
- | RE_POSITION Moving by 0.028999 0.821728 -1.061084
- | RE_POSITION Moving by -1.084845 0.844202 -2.142570
- NSTEP = 245000 TIME(PS) = 490.000 TEMP(K) = 305.54 PRESS = 0.0
- Etot = -20.8027 EKtot = 27.0190 EPtot = -47.8217
- BOND = 3.8992 ANGLE = 26.9878 DIHED = 27.8071
- 1-4 NB = 7.4522 1-4 EEL = 285.4848 VDWAALS = -0.5770
- EELEC = -398.8757 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.204056 -1.020449 -2.790348
- | RE_POSITION Moving by 0.622033 1.948701 0.524803
- | RE_POSITION Moving by -0.782147 0.796531 -0.152255
- | RE_POSITION Moving by -2.154510 1.474810 -3.193769
- | RE_POSITION Moving by 1.514067 0.118504 -2.296125
- NSTEP = 250000 TIME(PS) = 500.000 TEMP(K) = 239.06 PRESS = 0.0
- Etot = -23.4518 EKtot = 21.1401 EPtot = -44.5919
- BOND = 4.9880 ANGLE = 26.1368 DIHED = 23.0411
- 1-4 NB = 6.8140 1-4 EEL = 287.9623 VDWAALS = -1.7613
- EELEC = -391.7726 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.084958 2.142562 -0.906270
- | RE_POSITION Moving by 0.971288 -1.849159 1.102373
- | RE_POSITION Moving by 0.183373 0.639110 0.133755
- | RE_POSITION Moving by 2.653568 2.890807 1.740297
- | RE_POSITION Moving by 0.051462 0.480848 0.311720
- NSTEP = 255000 TIME(PS) = 510.000 TEMP(K) = 252.02 PRESS = 0.0
- Etot = -24.7190 EKtot = 22.2865 EPtot = -47.0055
- BOND = 4.4972 ANGLE = 22.5683 DIHED = 24.7300
- 1-4 NB = 7.9232 1-4 EEL = 288.5864 VDWAALS = 5.0468
- EELEC = -400.3574 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.278114 -1.383361 -0.797385
- | RE_POSITION Moving by 0.100665 -2.174423 1.257443
- | RE_POSITION Moving by -2.514034 -1.597585 1.025730
- | RE_POSITION Moving by 1.313580 0.273088 -0.799914
- | RE_POSITION Moving by -0.475311 1.812819 -3.093327
- NSTEP = 260000 TIME(PS) = 520.000 TEMP(K) = 302.35 PRESS = 0.0
- Etot = -15.3884 EKtot = 26.7365 EPtot = -42.1248
- BOND = 9.2340 ANGLE = 33.8869 DIHED = 23.0567
- 1-4 NB = 7.4997 1-4 EEL = 283.8470 VDWAALS = 2.5903
- EELEC = -402.2395 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.054811 0.832230 -1.183328
- | RE_POSITION Moving by 0.391228 -0.180014 0.468329
- | RE_POSITION Moving by -0.188275 0.747947 -1.633660
- | RE_POSITION Moving by -2.332037 -3.414037 1.035231
- | RE_POSITION Moving by 0.374936 -2.849460 0.703554
- NSTEP = 265000 TIME(PS) = 530.000 TEMP(K) = 251.13 PRESS = 0.0
- Etot = -22.7697 EKtot = 22.2077 EPtot = -44.9773
- BOND = 3.8718 ANGLE = 26.6256 DIHED = 26.8251
- 1-4 NB = 8.3542 1-4 EEL = 291.4480 VDWAALS = 3.2766
- EELEC = -405.3786 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.841617 -2.176860 1.296055
- | RE_POSITION Moving by 0.598867 1.136377 -1.566178
- | RE_POSITION Moving by -0.431182 -1.150748 -0.576609
- | RE_POSITION Moving by -1.283736 -0.458227 -0.912680
- | RE_POSITION Moving by 0.801619 -1.246493 0.657031
- NSTEP = 270000 TIME(PS) = 540.000 TEMP(K) = 294.36 PRESS = 0.0
- Etot = -13.1535 EKtot = 26.0301 EPtot = -39.1836
- BOND = 11.0732 ANGLE = 25.0997 DIHED = 23.1930
- 1-4 NB = 10.4602 1-4 EEL = 289.2444 VDWAALS = 4.7095
- EELEC = -402.9637 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.803609 -2.251342 0.451990
- | RE_POSITION Moving by 1.655729 -0.862962 0.207903
- | RE_POSITION Moving by 0.646315 2.746683 0.832622
- | RE_POSITION Moving by 3.677326 3.595114 2.012647
- | RE_POSITION Moving by -0.572403 0.542202 3.375233
- NSTEP = 275000 TIME(PS) = 550.000 TEMP(K) = 284.21 PRESS = 0.0
- Etot = -22.8213 EKtot = 25.1326 EPtot = -47.9539
- BOND = 6.4969 ANGLE = 29.3873 DIHED = 24.9202
- 1-4 NB = 5.7925 1-4 EEL = 285.8771 VDWAALS = 3.2638
- EELEC = -403.6916 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.644844 -4.369270 -0.012660
- | RE_POSITION Moving by -1.209390 -3.468939 0.723099
- | RE_POSITION Moving by -2.374749 -3.332658 -0.232000
- | RE_POSITION Moving by 1.300890 -0.372928 -0.250305
- | RE_POSITION Moving by -0.862508 -1.572632 0.164582
- NSTEP = 280000 TIME(PS) = 560.000 TEMP(K) = 256.31 PRESS = 0.0
- Etot = -15.9758 EKtot = 22.6654 EPtot = -38.6412
- BOND = 6.4806 ANGLE = 34.4234 DIHED = 25.4277
- 1-4 NB = 5.9368 1-4 EEL = 281.6356 VDWAALS = 5.1664
- EELEC = -397.7117 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.029095 -0.035617 -1.938360
- | RE_POSITION Moving by -0.493372 1.081118 -0.893379
- | RE_POSITION Moving by 1.487571 -1.445499 -2.010443
- | RE_POSITION Moving by 1.463313 -0.384812 -0.518284
- | RE_POSITION Moving by -0.742968 -1.266957 -1.007070
- NSTEP = 285000 TIME(PS) = 570.000 TEMP(K) = 354.45 PRESS = 0.0
- Etot = -20.9186 EKtot = 31.3437 EPtot = -52.2623
- BOND = 2.8974 ANGLE = 18.4482 DIHED = 22.2025
- 1-4 NB = 7.4170 1-4 EEL = 292.0463 VDWAALS = 0.5925
- EELEC = -395.8662 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.761060 -3.354213 1.168702
- | RE_POSITION Moving by 1.192523 -1.521157 0.549264
- | RE_POSITION Moving by -0.226777 0.386396 2.052981
- | RE_POSITION Moving by -0.309111 -0.641309 1.894210
- | RE_POSITION Moving by 1.407077 0.039460 0.924893
- NSTEP = 290000 TIME(PS) = 580.000 TEMP(K) = 280.85 PRESS = 0.0
- Etot = -32.4132 EKtot = 24.8352 EPtot = -57.2485
- BOND = 5.7760 ANGLE = 17.5730 DIHED = 25.8135
- 1-4 NB = 5.8074 1-4 EEL = 279.4882 VDWAALS = 6.3955
- EELEC = -398.1022 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.581052 -0.598047 2.785897
- | RE_POSITION Moving by 0.600131 -0.821721 -0.469188
- | RE_POSITION Moving by -1.591415 -0.812271 0.398561
- | RE_POSITION Moving by 0.542704 1.314684 0.359474
- | RE_POSITION Moving by 0.638345 1.320046 0.993655
- NSTEP = 295000 TIME(PS) = 590.000 TEMP(K) = 248.95 PRESS = 0.0
- Etot = -26.3385 EKtot = 22.0143 EPtot = -48.3528
- BOND = 9.1339 ANGLE = 20.1006 DIHED = 31.0908
- 1-4 NB = 5.3590 1-4 EEL = 277.2409 VDWAALS = 3.3556
- EELEC = -394.6338 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.750756 -3.089484 0.175872
- | RE_POSITION Moving by 1.958625 -3.923889 0.059174
- | RE_POSITION Moving by 0.223437 -3.579953 0.176793
- | RE_POSITION Moving by 1.037139 1.539096 -2.391206
- | RE_POSITION Moving by 0.365433 0.503321 -1.492536
- NSTEP = 300000 TIME(PS) = 600.000 TEMP(K) = 382.50 PRESS = 0.0
- Etot = -19.9059 EKtot = 33.8243 EPtot = -53.7301
- BOND = 5.9938 ANGLE = 15.8108 DIHED = 31.8002
- 1-4 NB = 5.5718 1-4 EEL = 277.4074 VDWAALS = -0.3307
- EELEC = -389.9833 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.181219 -1.286407 -1.166399
- | RE_POSITION Moving by 1.250084 -1.258775 0.756441
- | RE_POSITION Moving by 0.313617 -0.743259 1.392088
- | RE_POSITION Moving by -1.392673 0.872167 1.713021
- | RE_POSITION Moving by 0.199262 1.019412 2.613602
- NSTEP = 305000 TIME(PS) = 610.000 TEMP(K) = 340.96 PRESS = 0.0
- Etot = -23.6049 EKtot = 30.1508 EPtot = -53.7557
- BOND = 6.0012 ANGLE = 19.6645 DIHED = 28.3829
- 1-4 NB = 6.1803 1-4 EEL = 284.0457 VDWAALS = 4.5465
- EELEC = -402.5767 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.162851 2.094603 1.070877
- | RE_POSITION Moving by 3.177396 -0.252632 0.598864
- | RE_POSITION Moving by 2.193058 0.603896 1.172028
- | RE_POSITION Moving by -1.767815 0.121670 1.163985
- | RE_POSITION Moving by -0.548673 0.225655 2.225528
- NSTEP = 310000 TIME(PS) = 620.000 TEMP(K) = 355.01 PRESS = 0.0
- Etot = -15.9016 EKtot = 31.3938 EPtot = -47.2954
- BOND = 6.2549 ANGLE = 20.2692 DIHED = 30.0176
- 1-4 NB = 6.2726 1-4 EEL = 287.5997 VDWAALS = 2.3442
- EELEC = -400.0535 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.679529 1.164510 0.420859
- | RE_POSITION Moving by -0.587968 1.384906 2.593319
- | RE_POSITION Moving by 1.991963 0.125305 0.411916
- | RE_POSITION Moving by -0.461992 -0.582688 -1.869233
- | RE_POSITION Moving by -2.234584 -1.479515 -0.224253
- NSTEP = 315000 TIME(PS) = 630.000 TEMP(K) = 263.62 PRESS = 0.0
- Etot = -29.0414 EKtot = 23.3121 EPtot = -52.3535
- BOND = 7.9883 ANGLE = 19.2766 DIHED = 28.8363
- 1-4 NB = 7.4575 1-4 EEL = 287.9298 VDWAALS = 4.7089
- EELEC = -408.5509 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.356562 -0.625595 1.876986
- | RE_POSITION Moving by -0.134711 -1.164639 0.175780
- | RE_POSITION Moving by 1.435716 -1.449096 1.016468
- | RE_POSITION Moving by 0.252300 0.288975 -0.400878
- | RE_POSITION Moving by 1.421052 0.185573 -1.475489
- NSTEP = 320000 TIME(PS) = 640.000 TEMP(K) = 341.25 PRESS = 0.0
- Etot = -21.5046 EKtot = 30.1769 EPtot = -51.6815
- BOND = 5.2341 ANGLE = 19.1514 DIHED = 27.5951
- 1-4 NB = 5.4577 1-4 EEL = 280.0876 VDWAALS = -0.2904
- EELEC = -388.9170 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.456279 -1.277189 0.954969
- | RE_POSITION Moving by 0.824178 -0.962215 0.202893
- | RE_POSITION Moving by -0.243559 -1.224983 -0.408434
- | RE_POSITION Moving by -0.011279 -3.923762 1.463724
- | RE_POSITION Moving by -1.434412 -0.025836 1.457054
- NSTEP = 325000 TIME(PS) = 650.000 TEMP(K) = 305.51 PRESS = 0.0
- Etot = -24.9429 EKtot = 27.0166 EPtot = -51.9596
- BOND = 5.4553 ANGLE = 17.7377 DIHED = 32.8161
- 1-4 NB = 6.2690 1-4 EEL = 285.6763 VDWAALS = 3.5902
- EELEC = -403.5043 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.370915 0.813309 -0.002037
- | RE_POSITION Moving by -0.261412 0.392610 0.437300
- | RE_POSITION Moving by -2.228074 0.401408 2.906413
- | RE_POSITION Moving by -0.447303 -1.744776 -0.843427
- | RE_POSITION Moving by -1.740725 3.869514 0.261520
- NSTEP = 330000 TIME(PS) = 660.000 TEMP(K) = 289.91 PRESS = 0.0
- Etot = -21.9752 EKtot = 25.6368 EPtot = -47.6120
- BOND = 6.9427 ANGLE = 15.7229 DIHED = 29.9434
- 1-4 NB = 6.7003 1-4 EEL = 284.0378 VDWAALS = 0.1742
- EELEC = -391.1333 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.844581 0.754334 -0.785443
- | RE_POSITION Moving by 0.794223 -1.997005 1.011571
- | RE_POSITION Moving by 1.039023 -2.764411 0.762976
- | RE_POSITION Moving by 1.289504 1.534566 -2.313671
- | RE_POSITION Moving by 3.568672 -0.202451 -0.677976
- NSTEP = 335000 TIME(PS) = 670.000 TEMP(K) = 288.08 PRESS = 0.0
- Etot = -23.8375 EKtot = 25.4746 EPtot = -49.3121
- BOND = 7.0498 ANGLE = 20.4672 DIHED = 28.3663
- 1-4 NB = 7.2320 1-4 EEL = 280.4009 VDWAALS = 2.5429
- EELEC = -395.3712 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.491634 0.363171 -1.618077
- | RE_POSITION Moving by -2.012742 -3.205240 0.013187
- | RE_POSITION Moving by -1.707593 -0.510279 2.525475
- | RE_POSITION Moving by -2.150922 1.122228 -1.332071
- | RE_POSITION Moving by 1.890092 -0.338364 -0.118117
- NSTEP = 340000 TIME(PS) = 680.000 TEMP(K) = 275.66 PRESS = 0.0
- Etot = -25.7387 EKtot = 24.3768 EPtot = -50.1155
- BOND = 7.0551 ANGLE = 19.2276 DIHED = 27.0427
- 1-4 NB = 7.2006 1-4 EEL = 282.6266 VDWAALS = 3.2073
- EELEC = -396.4754 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.509617 3.564261 -1.639943
- | RE_POSITION Moving by 0.752391 -0.660103 -2.298681
- | RE_POSITION Moving by -1.316312 0.287799 1.367668
- | RE_POSITION Moving by 0.998431 0.067028 -0.485312
- | RE_POSITION Moving by 0.917884 -1.206406 -0.401702
- NSTEP = 345000 TIME(PS) = 690.000 TEMP(K) = 237.25 PRESS = 0.0
- Etot = -31.9323 EKtot = 20.9797 EPtot = -52.9120
- BOND = 8.5546 ANGLE = 20.2313 DIHED = 26.9675
- 1-4 NB = 5.7129 1-4 EEL = 277.4541 VDWAALS = 3.7926
- EELEC = -395.6249 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.555037 -0.377183 2.012105
- | RE_POSITION Moving by -0.316913 1.017191 -0.108295
- | RE_POSITION Moving by -1.088264 -1.769067 1.683087
- | RE_POSITION Moving by -1.123038 -1.499365 -1.107446
- | RE_POSITION Moving by 0.486897 0.031364 -1.449166
- NSTEP = 350000 TIME(PS) = 700.000 TEMP(K) = 278.45 PRESS = 0.0
- Etot = -30.9622 EKtot = 24.6236 EPtot = -55.5858
- BOND = 7.8225 ANGLE = 18.1405 DIHED = 29.4761
- 1-4 NB = 4.5595 1-4 EEL = 275.3285 VDWAALS = 5.7426
- EELEC = -396.6555 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.262935 -0.077009 0.337801
- | RE_POSITION Moving by 1.229707 0.535001 0.831051
- | RE_POSITION Moving by 0.344076 -1.013108 0.771539
- | RE_POSITION Moving by -0.720562 1.487501 2.274504
- | RE_POSITION Moving by -3.711778 -0.958242 -0.551637
- NSTEP = 355000 TIME(PS) = 710.000 TEMP(K) = 282.38 PRESS = 0.0
- Etot = -30.2061 EKtot = 24.9708 EPtot = -55.1769
- BOND = 3.3291 ANGLE = 18.4432 DIHED = 34.1784
- 1-4 NB = 6.0323 1-4 EEL = 284.0844 VDWAALS = 0.3299
- EELEC = -401.5741 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.765768 -0.851732 0.098875
- | RE_POSITION Moving by -1.227111 0.610320 -1.780830
- | RE_POSITION Moving by -1.055796 0.231956 0.031320
- | RE_POSITION Moving by 0.682823 1.969552 -1.425860
- | RE_POSITION Moving by 0.543111 1.831507 -0.533513
- NSTEP = 360000 TIME(PS) = 720.000 TEMP(K) = 337.87 PRESS = 0.0
- Etot = -22.0235 EKtot = 29.8777 EPtot = -51.9013
- BOND = 8.5349 ANGLE = 19.0715 DIHED = 21.2674
- 1-4 NB = 5.2332 1-4 EEL = 274.1586 VDWAALS = -1.7599
- EELEC = -378.4070 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.038966 2.260971 0.399067
- | RE_POSITION Moving by -3.476647 -0.845823 1.134792
- | RE_POSITION Moving by 1.103721 0.406964 -2.404648
- | RE_POSITION Moving by 0.022593 2.012950 -3.053180
- | RE_POSITION Moving by -1.407272 0.228625 -3.384753
- NSTEP = 365000 TIME(PS) = 730.000 TEMP(K) = 305.47 PRESS = 0.0
- Etot = -26.4059 EKtot = 27.0128 EPtot = -53.4187
- BOND = 6.4353 ANGLE = 21.6983 DIHED = 30.3534
- 1-4 NB = 4.4090 1-4 EEL = 270.8400 VDWAALS = -1.5628
- EELEC = -385.5920 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.050905 -1.987080 -0.946032
- | RE_POSITION Moving by -1.429121 3.134319 -1.279023
- | RE_POSITION Moving by -0.650605 1.529072 0.983765
- | RE_POSITION Moving by 1.402907 -0.936587 1.966376
- | RE_POSITION Moving by 0.067349 2.448809 -0.701103
- NSTEP = 370000 TIME(PS) = 740.000 TEMP(K) = 312.55 PRESS = 0.0
- Etot = -20.0847 EKtot = 27.6389 EPtot = -47.7237
- BOND = 10.6453 ANGLE = 20.2356 DIHED = 32.0237
- 1-4 NB = 3.9524 1-4 EEL = 277.4084 VDWAALS = 1.2725
- EELEC = -393.2615 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.557943 -1.776733 -1.246006
- | RE_POSITION Moving by -1.154546 -3.489398 1.595714
- | RE_POSITION Moving by -1.536477 -0.317074 1.394151
- | RE_POSITION Moving by 0.463009 1.981005 -2.951717
- | RE_POSITION Moving by -1.332422 -0.206106 0.143000
- NSTEP = 375000 TIME(PS) = 750.000 TEMP(K) = 265.22 PRESS = 0.0
- Etot = -35.5026 EKtot = 23.4535 EPtot = -58.9561
- BOND = 8.8825 ANGLE = 14.9043 DIHED = 28.7969
- 1-4 NB = 4.9484 1-4 EEL = 279.5354 VDWAALS = 4.2833
- EELEC = -400.3069 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.048595 -0.430501 0.811108
- | RE_POSITION Moving by -2.116187 -0.303714 1.166052
- | RE_POSITION Moving by -1.623806 1.165885 1.535976
- | RE_POSITION Moving by -1.768680 -0.752124 1.574623
- | RE_POSITION Moving by -0.837373 -0.199344 -0.815382
- NSTEP = 380000 TIME(PS) = 760.000 TEMP(K) = 345.92 PRESS = 0.0
- Etot = -19.3145 EKtot = 30.5897 EPtot = -49.9042
- BOND = 11.0789 ANGLE = 16.8881 DIHED = 27.5951
- 1-4 NB = 7.9929 1-4 EEL = 284.5179 VDWAALS = 7.1344
- EELEC = -405.1116 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.592525 -0.477843 0.935487
- | RE_POSITION Moving by 2.269806 -0.430647 -1.161430
- | RE_POSITION Moving by 1.386596 -0.615692 -1.891473
- | RE_POSITION Moving by 1.187970 -1.301726 0.160374
- | RE_POSITION Moving by -1.158327 0.547623 -2.414811
- NSTEP = 385000 TIME(PS) = 770.000 TEMP(K) = 352.83 PRESS = 0.0
- Etot = -20.4332 EKtot = 31.2004 EPtot = -51.6336
- BOND = 7.1274 ANGLE = 16.0877 DIHED = 31.1290
- 1-4 NB = 8.4626 1-4 EEL = 282.7155 VDWAALS = -0.2228
- EELEC = -396.9330 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.048006 1.930667 -1.225241
- | RE_POSITION Moving by 1.047857 1.712017 0.662263
- | RE_POSITION Moving by -0.185309 0.119824 3.377817
- | RE_POSITION Moving by -0.902075 2.370285 2.957244
- | RE_POSITION Moving by 1.025764 0.887771 0.835170
- NSTEP = 390000 TIME(PS) = 780.000 TEMP(K) = 273.05 PRESS = 0.0
- Etot = -25.0574 EKtot = 24.1461 EPtot = -49.2035
- BOND = 6.6233 ANGLE = 16.7970 DIHED = 30.9858
- 1-4 NB = 9.1829 1-4 EEL = 283.8601 VDWAALS = 3.0441
- EELEC = -399.6967 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.268928 0.121429 -0.363015
- | RE_POSITION Moving by -2.098491 2.434693 1.529341
- | RE_POSITION Moving by 1.860295 1.265462 0.247079
- | RE_POSITION Moving by 1.927422 0.397203 -1.471704
- | RE_POSITION Moving by -0.263923 -1.646413 -0.308416
- NSTEP = 395000 TIME(PS) = 790.000 TEMP(K) = 226.12 PRESS = 0.0
- Etot = -21.7007 EKtot = 19.9957 EPtot = -41.6964
- BOND = 15.0960 ANGLE = 20.8844 DIHED = 28.3200
- 1-4 NB = 5.4961 1-4 EEL = 279.1835 VDWAALS = 8.8782
- EELEC = -399.5547 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.364483 2.864542 1.734138
- | RE_POSITION Moving by 0.562990 -1.378981 2.043367
- | RE_POSITION Moving by 0.637580 1.398787 0.706059
- | RE_POSITION Moving by -0.303395 1.292172 -0.447070
- | RE_POSITION Moving by 2.147198 0.216052 0.923977
- NSTEP = 400000 TIME(PS) = 800.000 TEMP(K) = 276.59 PRESS = 0.0
- Etot = -24.5984 EKtot = 24.4587 EPtot = -49.0571
- BOND = 4.8326 ANGLE = 28.4539 DIHED = 27.5612
- 1-4 NB = 6.2673 1-4 EEL = 285.0974 VDWAALS = 7.1064
- EELEC = -408.3758 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.121935 0.683409 -1.586834
- | RE_POSITION Moving by -1.214218 -2.897574 -0.839066
- | RE_POSITION Moving by -5.470409 0.491430 1.983550
- | RE_POSITION Moving by 0.082094 0.892422 0.656329
- | RE_POSITION Moving by -0.159630 3.004248 0.499200
- NSTEP = 405000 TIME(PS) = 810.000 TEMP(K) = 259.22 PRESS = 0.0
- Etot = -19.7617 EKtot = 22.9229 EPtot = -42.6847
- BOND = 13.7972 ANGLE = 22.6342 DIHED = 32.1104
- 1-4 NB = 4.2109 1-4 EEL = 282.5658 VDWAALS = 9.2147
- EELEC = -407.2179 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.194250 2.764458 3.028771
- | RE_POSITION Moving by -0.744040 0.961233 2.560239
- | RE_POSITION Moving by 0.420788 0.346125 0.809643
- | RE_POSITION Moving by -1.469950 2.171660 0.776529
- | RE_POSITION Moving by 1.389962 1.695732 0.760966
- NSTEP = 410000 TIME(PS) = 820.000 TEMP(K) = 312.10 PRESS = 0.0
- Etot = -31.2134 EKtot = 27.5988 EPtot = -58.8122
- BOND = 6.4346 ANGLE = 13.8463 DIHED = 28.4177
- 1-4 NB = 5.9371 1-4 EEL = 280.7433 VDWAALS = -0.5813
- EELEC = -393.6098 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.974033 -0.075125 0.501968
- | RE_POSITION Moving by 1.872579 -0.853483 1.162503
- | RE_POSITION Moving by 3.438623 -0.976939 0.445170
- | RE_POSITION Moving by -1.642947 1.159456 1.275868
- | RE_POSITION Moving by 3.042474 -2.023881 0.394444
- NSTEP = 415000 TIME(PS) = 830.000 TEMP(K) = 238.88 PRESS = 0.0
- Etot = -26.0000 EKtot = 21.1240 EPtot = -47.1240
- BOND = 9.6198 ANGLE = 19.8053 DIHED = 27.8245
- 1-4 NB = 6.4789 1-4 EEL = 286.7364 VDWAALS = -0.7905
- EELEC = -396.7984 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.788031 0.144196 1.175136
- | RE_POSITION Moving by -0.514290 0.746641 -0.296316
- | RE_POSITION Moving by 0.332286 -1.863538 -1.066027
- | RE_POSITION Moving by -2.826495 -0.932601 0.502160
- | RE_POSITION Moving by 0.166738 -0.312144 0.999442
- NSTEP = 420000 TIME(PS) = 840.000 TEMP(K) = 271.30 PRESS = 0.0
- Etot = -30.0478 EKtot = 23.9909 EPtot = -54.0387
- BOND = 7.9940 ANGLE = 21.0133 DIHED = 28.1333
- 1-4 NB = 4.5474 1-4 EEL = 278.5268 VDWAALS = 0.3125
- EELEC = -394.5660 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.708735 2.155568 3.603117
- | RE_POSITION Moving by 0.256371 2.540913 0.395830
- | RE_POSITION Moving by -1.195812 1.895961 -0.263331
- | RE_POSITION Moving by 2.238570 -2.857309 1.124330
- | RE_POSITION Moving by 0.211312 -4.201074 0.128094
- NSTEP = 425000 TIME(PS) = 850.000 TEMP(K) = 270.49 PRESS = 0.0
- Etot = -31.6183 EKtot = 23.9191 EPtot = -55.5374
- BOND = 6.9732 ANGLE = 17.7448 DIHED = 27.4122
- 1-4 NB = 5.5982 1-4 EEL = 280.8255 VDWAALS = 3.6695
- EELEC = -397.7607 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.501958 -2.342809 -0.656886
- | RE_POSITION Moving by 0.842705 -0.154662 1.288512
- | RE_POSITION Moving by 1.049503 -1.825186 -0.713601
- | RE_POSITION Moving by 0.150739 -1.979767 -2.401913
- | RE_POSITION Moving by 3.413125 -2.375736 -1.913020
- NSTEP = 430000 TIME(PS) = 860.000 TEMP(K) = 283.90 PRESS = 0.0
- Etot = -18.5575 EKtot = 25.1051 EPtot = -43.6626
- BOND = 14.0681 ANGLE = 20.9786 DIHED = 29.9308
- 1-4 NB = 5.6423 1-4 EEL = 278.6350 VDWAALS = 5.0602
- EELEC = -397.9777 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.327561 -0.602199 0.795738
- | RE_POSITION Moving by -0.741081 -1.463769 2.987650
- | RE_POSITION Moving by 0.801201 0.732096 1.418298
- | RE_POSITION Moving by -2.271059 -1.171387 1.471383
- | RE_POSITION Moving by 0.407835 -3.388635 1.540247
- NSTEP = 435000 TIME(PS) = 870.000 TEMP(K) = 269.26 PRESS = 0.0
- Etot = -28.1944 EKtot = 23.8108 EPtot = -52.0053
- BOND = 8.4129 ANGLE = 21.2433 DIHED = 34.0425
- 1-4 NB = 4.9997 1-4 EEL = 277.0747 VDWAALS = 5.2400
- EELEC = -403.0185 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.211561 -1.982384 0.388045
- | RE_POSITION Moving by 2.102596 -0.142222 -2.008514
- | RE_POSITION Moving by -0.919250 -1.280803 2.140765
- | RE_POSITION Moving by 1.729491 -1.985850 0.675787
- | RE_POSITION Moving by 0.638522 -0.211214 -1.227194
- NSTEP = 440000 TIME(PS) = 880.000 TEMP(K) = 310.37 PRESS = 0.0
- Etot = -27.0003 EKtot = 27.4464 EPtot = -54.4468
- BOND = 7.2662 ANGLE = 17.6224 DIHED = 31.5961
- 1-4 NB = 6.6474 1-4 EEL = 282.1233 VDWAALS = 3.9074
- EELEC = -403.6095 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.212423 0.510131 -0.699970
- | RE_POSITION Moving by -2.029548 -0.185760 0.431232
- | RE_POSITION Moving by -1.196375 -0.231648 1.366691
- | RE_POSITION Moving by -1.736545 1.655642 0.434090
- | RE_POSITION Moving by -1.841954 1.570294 -0.279094
- NSTEP = 445000 TIME(PS) = 890.000 TEMP(K) = 287.26 PRESS = 0.0
- Etot = -24.7265 EKtot = 25.4028 EPtot = -50.1293
- BOND = 7.3828 ANGLE = 19.4315 DIHED = 25.4007
- 1-4 NB = 7.6532 1-4 EEL = 280.8625 VDWAALS = 1.2794
- EELEC = -392.1393 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.026470 0.603373 -1.834858
- | RE_POSITION Moving by -3.303245 -0.156469 -0.221229
- | RE_POSITION Moving by 0.134461 -2.238925 1.064882
- | RE_POSITION Moving by -1.037202 -2.180240 -0.972363
- | RE_POSITION Moving by -0.711241 -0.488892 0.123659
- NSTEP = 450000 TIME(PS) = 900.000 TEMP(K) = 300.91 PRESS = 0.0
- Etot = -27.0223 EKtot = 26.6097 EPtot = -53.6320
- BOND = 11.9003 ANGLE = 18.7186 DIHED = 34.1970
- 1-4 NB = 4.5455 1-4 EEL = 278.6481 VDWAALS = 4.2310
- EELEC = -405.8725 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.043494 -0.709916 1.653932
- | RE_POSITION Moving by -1.652567 -1.903080 0.325977
- | RE_POSITION Moving by -1.563274 2.534370 1.586469
- | RE_POSITION Moving by -0.887987 -1.121591 0.109761
- | RE_POSITION Moving by -0.717358 -1.376831 1.694562
- NSTEP = 455000 TIME(PS) = 910.000 TEMP(K) = 241.39 PRESS = 0.0
- Etot = -30.1897 EKtot = 21.3460 EPtot = -51.5358
- BOND = 4.9438 ANGLE = 21.7637 DIHED = 27.8825
- 1-4 NB = 8.3141 1-4 EEL = 284.7358 VDWAALS = 4.6409
- EELEC = -403.8166 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.608482 1.136863 1.444733
- | RE_POSITION Moving by 2.408333 -0.353027 1.220557
- | RE_POSITION Moving by -0.517808 0.687563 0.097911
- | RE_POSITION Moving by -1.464573 -2.393750 -1.045292
- | RE_POSITION Moving by 0.613772 -0.515491 0.141766
- NSTEP = 460000 TIME(PS) = 920.000 TEMP(K) = 302.62 PRESS = 0.0
- Etot = -21.5830 EKtot = 26.7610 EPtot = -48.3439
- BOND = 8.8660 ANGLE = 15.7696 DIHED = 35.2424
- 1-4 NB = 5.1453 1-4 EEL = 279.2590 VDWAALS = 2.6465
- EELEC = -395.2728 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.071968 -2.660541 -1.293447
- | RE_POSITION Moving by 1.181987 0.955596 0.498957
- | RE_POSITION Moving by -1.401240 -0.083776 1.395131
- | RE_POSITION Moving by -0.341139 -1.130512 1.177146
- | RE_POSITION Moving by -1.707642 0.137659 -2.560688
- NSTEP = 465000 TIME(PS) = 930.000 TEMP(K) = 252.08 PRESS = 0.0
- Etot = -27.5564 EKtot = 22.2915 EPtot = -49.8479
- BOND = 7.8226 ANGLE = 20.1950 DIHED = 38.1797
- 1-4 NB = 3.9888 1-4 EEL = 274.5470 VDWAALS = 3.6807
- EELEC = -398.2617 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.215487 -0.458724 -2.790888
- | RE_POSITION Moving by -0.519580 0.008463 2.085352
- | RE_POSITION Moving by -0.725898 -0.007542 0.285276
- | RE_POSITION Moving by -2.014658 -0.690008 -3.037546
- | RE_POSITION Moving by -0.413535 0.665092 -1.087929
- NSTEP = 470000 TIME(PS) = 940.000 TEMP(K) = 321.41 PRESS = 0.0
- Etot = -19.9154 EKtot = 28.4221 EPtot = -48.3376
- BOND = 6.2135 ANGLE = 18.3378 DIHED = 28.7015
- 1-4 NB = 8.6414 1-4 EEL = 284.0140 VDWAALS = 9.5079
- EELEC = -403.7535 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.585876 0.190792 -1.356663
- | RE_POSITION Moving by 0.233088 -0.030305 -2.064171
- | RE_POSITION Moving by 1.240318 0.213341 -0.534696
- | RE_POSITION Moving by 1.905460 -0.331609 -0.625146
- | RE_POSITION Moving by 0.570419 -2.756671 0.773081
- NSTEP = 475000 TIME(PS) = 950.000 TEMP(K) = 313.77 PRESS = 0.0
- Etot = -27.5090 EKtot = 27.7466 EPtot = -55.2556
- BOND = 6.3126 ANGLE = 17.1152 DIHED = 26.9867
- 1-4 NB = 5.5978 1-4 EEL = 277.4749 VDWAALS = 2.4345
- EELEC = -391.1774 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.451726 0.479440 1.545826
- | RE_POSITION Moving by 0.404777 0.264948 0.191299
- | RE_POSITION Moving by -0.954149 -1.007058 -2.060261
- | RE_POSITION Moving by 1.143383 -0.137346 0.178101
- | RE_POSITION Moving by -2.199063 1.545259 0.667482
- NSTEP = 480000 TIME(PS) = 960.000 TEMP(K) = 392.07 PRESS = 0.0
- Etot = -18.3974 EKtot = 34.6711 EPtot = -53.0685
- BOND = 10.8445 ANGLE = 14.0724 DIHED = 35.4005
- 1-4 NB = 4.7244 1-4 EEL = 278.9159 VDWAALS = 3.6264
- EELEC = -400.6527 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.501029 0.059565 2.157000
- | RE_POSITION Moving by -0.092718 1.380395 1.782462
- | RE_POSITION Moving by 3.226643 2.273436 0.203358
- | RE_POSITION Moving by 2.000486 -1.909600 -2.266051
- | RE_POSITION Moving by 0.432699 -0.939901 -2.465931
- NSTEP = 485000 TIME(PS) = 970.000 TEMP(K) = 384.79 PRESS = 0.0
- Etot = -18.5532 EKtot = 34.0269 EPtot = -52.5801
- BOND = 6.5423 ANGLE = 18.2468 DIHED = 31.0376
- 1-4 NB = 6.1237 1-4 EEL = 274.9673 VDWAALS = 3.7756
- EELEC = -393.2734 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.255981 0.986143 -1.669168
- | RE_POSITION Moving by -1.077573 1.034462 -0.998631
- | RE_POSITION Moving by -1.076307 -0.981851 0.420965
- | RE_POSITION Moving by -1.572446 2.151269 0.868152
- | RE_POSITION Moving by -1.753171 2.522299 -4.277513
- NSTEP = 490000 TIME(PS) = 980.000 TEMP(K) = 324.14 PRESS = 0.0
- Etot = -19.6061 EKtot = 28.6633 EPtot = -48.2694
- BOND = 6.7959 ANGLE = 23.2406 DIHED = 24.9543
- 1-4 NB = 8.5007 1-4 EEL = 278.9387 VDWAALS = 2.9439
- EELEC = -393.6435 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.826791 -1.412718 -1.385020
- | RE_POSITION Moving by 1.614398 3.066324 -2.423563
- | RE_POSITION Moving by 1.219769 -1.435975 -0.752710
- | RE_POSITION Moving by -0.301825 0.248411 1.236280
- | RE_POSITION Moving by -3.489428 2.064740 0.553449
- NSTEP = 495000 TIME(PS) = 990.000 TEMP(K) = 360.64 PRESS = 0.0
- Etot = -20.1108 EKtot = 31.8911 EPtot = -52.0019
- BOND = 6.1870 ANGLE = 21.9770 DIHED = 30.0050
- 1-4 NB = 4.6645 1-4 EEL = 283.5838 VDWAALS = 1.6234
- EELEC = -400.0426 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.108901 -0.121985 0.046060
- | RE_POSITION Moving by 0.723597 1.623240 0.789864
- | RE_POSITION Moving by -0.618889 -1.441562 -1.084128
- | RE_POSITION Moving by -1.190837 -1.450464 1.213696
- | RE_POSITION Moving by 0.580437 1.923117 -0.988891
- NSTEP = 500000 TIME(PS) = 1000.000 TEMP(K) = 321.73 PRESS = 0.0
- Etot = -24.0191 EKtot = 28.4510 EPtot = -52.4700
- BOND = 8.0255 ANGLE = 24.1750 DIHED = 31.7318
- 1-4 NB = 3.4862 1-4 EEL = 278.8272 VDWAALS = 2.5867
- EELEC = -401.3026 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.439877 -0.119273 -1.247801
- | RE_POSITION Moving by -2.277417 -0.448973 0.027381
- | RE_POSITION Moving by -2.183855 1.489128 1.534338
- | RE_POSITION Moving by -1.168655 -0.763574 -0.927998
- | RE_POSITION Moving by 0.889511 -1.436147 0.966203
- NSTEP = 505000 TIME(PS) = 1010.000 TEMP(K) = 334.09 PRESS = 0.0
- Etot = -13.0976 EKtot = 29.5433 EPtot = -42.6409
- BOND = 10.9123 ANGLE = 24.3632 DIHED = 29.7948
- 1-4 NB = 5.5642 1-4 EEL = 279.2574 VDWAALS = 8.3286
- EELEC = -400.8614 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.402184 -0.676820 1.362689
- | RE_POSITION Moving by 0.061231 2.064116 0.291370
- | RE_POSITION Moving by 1.857898 3.145571 2.358445
- | RE_POSITION Moving by 3.512256 -1.090646 -1.705599
- | RE_POSITION Moving by 1.257170 0.226556 1.458447
- NSTEP = 510000 TIME(PS) = 1020.000 TEMP(K) = 317.51 PRESS = 0.0
- Etot = -12.8497 EKtot = 28.0770 EPtot = -40.9267
- BOND = 8.5846 ANGLE = 27.7522 DIHED = 25.7505
- 1-4 NB = 6.6364 1-4 EEL = 280.4877 VDWAALS = 3.8374
- EELEC = -393.9756 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.085606 2.458845 2.529445
- | RE_POSITION Moving by -1.783819 0.756669 -1.601270
- | RE_POSITION Moving by 0.487681 -0.502095 -1.415026
- | RE_POSITION Moving by -0.363346 1.109838 0.249995
- | RE_POSITION Moving by -1.242833 -0.180299 1.568252
- NSTEP = 515000 TIME(PS) = 1030.000 TEMP(K) = 361.57 PRESS = 0.0
- Etot = -19.3739 EKtot = 31.9741 EPtot = -51.3479
- BOND = 8.0788 ANGLE = 16.7512 DIHED = 30.2181
- 1-4 NB = 7.2799 1-4 EEL = 288.9992 VDWAALS = 3.0836
- EELEC = -405.7588 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.387418 1.215727 -0.402280
- | RE_POSITION Moving by -2.191104 2.763856 -0.810733
- | RE_POSITION Moving by -0.008617 2.373399 0.255551
- | RE_POSITION Moving by 1.222456 0.797588 0.030132
- | RE_POSITION Moving by 0.370956 1.843853 0.627982
- NSTEP = 520000 TIME(PS) = 1040.000 TEMP(K) = 242.57 PRESS = 0.0
- Etot = -32.7579 EKtot = 21.4500 EPtot = -54.2079
- BOND = 7.5162 ANGLE = 18.9945 DIHED = 31.3078
- 1-4 NB = 5.6090 1-4 EEL = 280.9497 VDWAALS = 1.6954
- EELEC = -400.2806 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.038615 0.440189 -2.400365
- | RE_POSITION Moving by 1.513358 1.226923 0.918190
- | RE_POSITION Moving by -1.573940 2.529071 1.740913
- | RE_POSITION Moving by 0.886306 -3.525848 -1.606737
- | RE_POSITION Moving by 1.189186 -0.411425 -0.684833
- NSTEP = 525000 TIME(PS) = 1050.000 TEMP(K) = 241.76 PRESS = 0.0
- Etot = -31.3337 EKtot = 21.3789 EPtot = -52.7126
- BOND = 5.8658 ANGLE = 19.5863 DIHED = 28.3263
- 1-4 NB = 4.8768 1-4 EEL = 276.5463 VDWAALS = 4.2851
- EELEC = -392.1992 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.484025 -1.060664 1.390249
- | RE_POSITION Moving by -3.154080 0.451572 1.600363
- | RE_POSITION Moving by -2.428121 1.529488 0.752789
- | RE_POSITION Moving by -0.160639 -0.630254 -1.211644
- | RE_POSITION Moving by 0.998401 -2.972021 0.799479
- NSTEP = 530000 TIME(PS) = 1060.000 TEMP(K) = 263.90 PRESS = 0.0
- Etot = -27.7966 EKtot = 23.3369 EPtot = -51.1335
- BOND = 4.9324 ANGLE = 21.9109 DIHED = 29.9360
- 1-4 NB = 4.8536 1-4 EEL = 279.7736 VDWAALS = 2.9349
- EELEC = -395.4749 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.810134 -0.384205 0.416082
- | RE_POSITION Moving by 0.388308 -3.108153 0.140527
- | RE_POSITION Moving by -0.496970 -3.376221 4.062170
- | RE_POSITION Moving by -0.321977 -2.680995 2.423015
- | RE_POSITION Moving by 1.299598 -0.393424 1.428586
- NSTEP = 535000 TIME(PS) = 1070.000 TEMP(K) = 301.72 PRESS = 0.0
- Etot = -23.3189 EKtot = 26.6812 EPtot = -50.0001
- BOND = 9.0065 ANGLE = 20.6254 DIHED = 30.4522
- 1-4 NB = 4.1107 1-4 EEL = 271.9320 VDWAALS = 2.5370
- EELEC = -388.6639 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.159876 -2.036524 0.133870
- | RE_POSITION Moving by 1.555765 -1.188612 -0.176797
- | RE_POSITION Moving by -1.263090 -0.512359 0.097533
- | RE_POSITION Moving by -0.908726 -0.332926 3.424750
- | RE_POSITION Moving by -2.179943 -0.768248 -0.184980
- NSTEP = 540000 TIME(PS) = 1080.000 TEMP(K) = 354.36 PRESS = 0.0
- Etot = -23.4702 EKtot = 31.3363 EPtot = -54.8065
- BOND = 6.8293 ANGLE = 20.1586 DIHED = 27.0876
- 1-4 NB = 6.6503 1-4 EEL = 282.1449 VDWAALS = 6.2862
- EELEC = -403.9633 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.848007 -0.327957 -1.359104
- | RE_POSITION Moving by 2.663930 -1.180427 2.191704
- | RE_POSITION Moving by 1.460618 -1.387090 -0.262993
- | RE_POSITION Moving by 0.040213 1.861390 0.309042
- | RE_POSITION Moving by -0.003716 2.776703 -0.170604
- NSTEP = 545000 TIME(PS) = 1090.000 TEMP(K) = 305.48 PRESS = 0.0
- Etot = -12.7721 EKtot = 27.0134 EPtot = -39.7855
- BOND = 11.2270 ANGLE = 19.5016 DIHED = 31.6211
- 1-4 NB = 7.3069 1-4 EEL = 283.2627 VDWAALS = 7.2575
- EELEC = -399.9624 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.716511 1.997362 0.250965
- | RE_POSITION Moving by 1.572805 1.133838 -0.206648
- | RE_POSITION Moving by -1.342766 -0.985117 -0.546346
- | RE_POSITION Moving by -0.735965 -2.143891 -0.725598
- | RE_POSITION Moving by -1.304255 0.375484 0.160182
- NSTEP = 550000 TIME(PS) = 1100.000 TEMP(K) = 294.88 PRESS = 0.0
- Etot = -20.1446 EKtot = 26.0759 EPtot = -46.2204
- BOND = 6.3627 ANGLE = 22.3526 DIHED = 29.7611
- 1-4 NB = 6.5353 1-4 EEL = 283.5673 VDWAALS = 6.9292
- EELEC = -401.7286 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.054538 0.803035 -2.168212
- | RE_POSITION Moving by -0.498010 0.936439 -0.581686
- | RE_POSITION Moving by -3.588922 -0.044010 3.497116
- | RE_POSITION Moving by 0.128096 0.100222 0.600598
- | RE_POSITION Moving by 0.201244 -2.564518 1.896830
- NSTEP = 555000 TIME(PS) = 1110.000 TEMP(K) = 266.52 PRESS = 0.0
- Etot = -34.6054 EKtot = 23.5681 EPtot = -58.1735
- BOND = 10.0116 ANGLE = 13.7934 DIHED = 31.7734
- 1-4 NB = 4.0131 1-4 EEL = 273.9819 VDWAALS = 5.1744
- EELEC = -396.9214 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.336557 1.550061 -1.361075
- | RE_POSITION Moving by 0.281793 2.273584 -2.636740
- | RE_POSITION Moving by -0.549426 2.058443 -0.604374
- | RE_POSITION Moving by -0.049970 1.224865 0.501011
- | RE_POSITION Moving by -0.014727 -0.370372 -0.558619
- NSTEP = 560000 TIME(PS) = 1120.000 TEMP(K) = 360.45 PRESS = 0.0
- Etot = -15.3487 EKtot = 31.8744 EPtot = -47.2231
- BOND = 8.1505 ANGLE = 19.9687 DIHED = 27.6831
- 1-4 NB = 6.0800 1-4 EEL = 288.2344 VDWAALS = 7.0368
- EELEC = -404.3765 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.133381 -0.445808 0.261028
- | RE_POSITION Moving by -1.827820 0.497917 2.796400
- | RE_POSITION Moving by -1.210419 1.953600 0.985879
- | RE_POSITION Moving by -0.519759 -0.522697 -0.652397
- | RE_POSITION Moving by -0.424498 -3.066232 0.535915
- NSTEP = 565000 TIME(PS) = 1130.000 TEMP(K) = 258.37 PRESS = 0.0
- Etot = -22.6466 EKtot = 22.8479 EPtot = -45.4946
- BOND = 9.9295 ANGLE = 18.2109 DIHED = 30.7422
- 1-4 NB = 7.6936 1-4 EEL = 286.0387 VDWAALS = 3.2993
- EELEC = -401.4088 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.004855 -2.790764 1.004233
- | RE_POSITION Moving by 0.747545 2.410050 0.622244
- | RE_POSITION Moving by 1.732586 1.950493 0.202417
- | RE_POSITION Moving by -0.266065 -1.235587 2.131339
- | RE_POSITION Moving by -0.610872 0.161639 0.990492
- NSTEP = 570000 TIME(PS) = 1140.000 TEMP(K) = 296.54 PRESS = 0.0
- Etot = -25.0600 EKtot = 26.2234 EPtot = -51.2834
- BOND = 5.3173 ANGLE = 24.4830 DIHED = 33.2635
- 1-4 NB = 5.6489 1-4 EEL = 277.8612 VDWAALS = 2.3179
- EELEC = -400.1750 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.791538 -0.188657 -1.719471
- | RE_POSITION Moving by 1.970366 0.583452 -2.093583
- | RE_POSITION Moving by 0.123266 0.202871 -0.122637
- | RE_POSITION Moving by 0.106428 -1.563840 -0.633389
- | RE_POSITION Moving by 0.097146 -2.072256 1.787376
- NSTEP = 575000 TIME(PS) = 1150.000 TEMP(K) = 373.32 PRESS = 0.0
- Etot = -17.8010 EKtot = 33.0129 EPtot = -50.8139
- BOND = 10.4166 ANGLE = 18.8779 DIHED = 29.4070
- 1-4 NB = 4.4467 1-4 EEL = 279.7016 VDWAALS = 2.0650
- EELEC = -395.7287 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.804270 -1.265467 -1.184108
- | RE_POSITION Moving by 0.196008 -0.762482 1.976599
- | RE_POSITION Moving by -0.513541 -0.065580 1.982699
- | RE_POSITION Moving by -1.431488 1.745373 2.082054
- | RE_POSITION Moving by -1.282966 -1.314441 1.761043
- NSTEP = 580000 TIME(PS) = 1160.000 TEMP(K) = 315.03 PRESS = 0.0
- Etot = -22.1367 EKtot = 27.8582 EPtot = -49.9949
- BOND = 9.6748 ANGLE = 17.2235 DIHED = 30.3186
- 1-4 NB = 6.0953 1-4 EEL = 287.3727 VDWAALS = 5.0025
- EELEC = -405.6823 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.017473 -1.839338 -0.637652
- | RE_POSITION Moving by 1.838581 -1.009974 -0.415976
- | RE_POSITION Moving by 0.364452 -1.125954 1.438225
- | RE_POSITION Moving by 1.348884 0.867263 -0.500974
- | RE_POSITION Moving by -1.398790 0.675351 -0.535803
- NSTEP = 585000 TIME(PS) = 1170.000 TEMP(K) = 263.51 PRESS = 0.0
- Etot = -20.0450 EKtot = 23.3020 EPtot = -43.3470
- BOND = 6.6944 ANGLE = 17.9400 DIHED = 32.2460
- 1-4 NB = 7.2570 1-4 EEL = 283.5894 VDWAALS = 3.8626
- EELEC = -394.9364 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.384816 -0.927788 -0.295744
- | RE_POSITION Moving by 0.880876 -1.581211 -2.027283
- | RE_POSITION Moving by -0.036608 -0.256677 -2.282049
- | RE_POSITION Moving by -3.763829 0.739416 -0.783774
- | RE_POSITION Moving by -3.888836 -2.664540 1.277383
- NSTEP = 590000 TIME(PS) = 1180.000 TEMP(K) = 406.54 PRESS = 0.0
- Etot = -16.2478 EKtot = 35.9499 EPtot = -52.1977
- BOND = 6.4087 ANGLE = 18.0487 DIHED = 27.2500
- 1-4 NB = 6.1245 1-4 EEL = 289.3252 VDWAALS = 3.5198
- EELEC = -402.8745 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.207971 -1.781677 -1.159789
- | RE_POSITION Moving by -3.794727 -1.878039 0.349924
- | RE_POSITION Moving by -2.495566 -0.449590 -0.319551
- | RE_POSITION Moving by -0.997070 -1.634254 0.816029
- | RE_POSITION Moving by 0.077449 1.095045 0.335105
- NSTEP = 595000 TIME(PS) = 1190.000 TEMP(K) = 392.44 PRESS = 0.0
- Etot = -14.9857 EKtot = 34.7039 EPtot = -49.6896
- BOND = 7.4898 ANGLE = 21.6057 DIHED = 37.7406
- 1-4 NB = 5.4884 1-4 EEL = 286.6662 VDWAALS = 0.6333
- EELEC = -409.3137 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.963061 -0.936149 0.511198
- | RE_POSITION Moving by -0.458211 -3.079066 -1.155377
- | RE_POSITION Moving by -1.282479 -2.873540 -1.984799
- | RE_POSITION Moving by 1.309612 -1.544725 1.893809
- | RE_POSITION Moving by -0.177630 0.880724 3.650125
- NSTEP = 600000 TIME(PS) = 1200.000 TEMP(K) = 287.39 PRESS = 0.0
- Etot = -22.7569 EKtot = 25.4136 EPtot = -48.1706
- BOND = 7.3760 ANGLE = 17.9773 DIHED = 30.0828
- 1-4 NB = 6.9039 1-4 EEL = 281.8104 VDWAALS = 6.1891
- EELEC = -398.5100 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.418210 2.057028 -1.290359
- | RE_POSITION Moving by 0.264160 -0.981901 -1.076270
- | RE_POSITION Moving by 2.110562 -0.541648 2.314875
- | RE_POSITION Moving by -1.976716 -1.154037 1.239489
- | RE_POSITION Moving by -2.788644 0.500818 0.729002
- NSTEP = 605000 TIME(PS) = 1210.000 TEMP(K) = 286.92 PRESS = 0.0
- Etot = -17.8258 EKtot = 25.3726 EPtot = -43.1984
- BOND = 9.3656 ANGLE = 28.5661 DIHED = 29.1918
- 1-4 NB = 5.9718 1-4 EEL = 282.2588 VDWAALS = 3.4070
- EELEC = -401.9595 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.316855 0.073285 0.596860
- | RE_POSITION Moving by 1.933818 1.339069 -1.040030
- | RE_POSITION Moving by 0.075636 1.134169 -2.304105
- | RE_POSITION Moving by -0.174279 -1.042814 -1.324841
- | RE_POSITION Moving by -0.720254 0.859797 -0.681520
- NSTEP = 610000 TIME(PS) = 1220.000 TEMP(K) = 375.25 PRESS = 0.0
- Etot = -3.4516 EKtot = 33.1837 EPtot = -36.6352
- BOND = 9.7972 ANGLE = 29.7486 DIHED = 27.4771
- 1-4 NB = 5.5231 1-4 EEL = 277.7328 VDWAALS = -0.2705
- EELEC = -386.6436 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.276689 -1.676639 0.829270
- | RE_POSITION Moving by -2.774551 0.413833 1.568638
- | RE_POSITION Moving by -0.064150 0.970681 -1.716522
- | RE_POSITION Moving by -1.171986 1.092697 0.661980
- | RE_POSITION Moving by 0.055443 0.799757 0.120574
- NSTEP = 615000 TIME(PS) = 1230.000 TEMP(K) = 318.53 PRESS = 0.0
- Etot = -24.9844 EKtot = 28.1675 EPtot = -53.1519
- BOND = 9.1214 ANGLE = 20.8756 DIHED = 31.3085
- 1-4 NB = 3.2973 1-4 EEL = 279.7721 VDWAALS = 2.3030
- EELEC = -399.8298 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.244133 0.747961 -3.070069
- | RE_POSITION Moving by -0.167897 0.045550 -3.058879
- | RE_POSITION Moving by -0.619980 -0.842017 0.136099
- | RE_POSITION Moving by -1.640613 -0.197756 -4.510043
- | RE_POSITION Moving by -1.278535 -0.453187 -3.646821
- NSTEP = 620000 TIME(PS) = 1240.000 TEMP(K) = 353.14 PRESS = 0.0
- Etot = -22.4832 EKtot = 31.2283 EPtot = -53.7115
- BOND = 5.5924 ANGLE = 19.8801 DIHED = 24.1881
- 1-4 NB = 6.4233 1-4 EEL = 280.5750 VDWAALS = -0.7443
- EELEC = -389.6261 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.281683 0.574054 -0.427450
- | RE_POSITION Moving by 0.511510 0.259341 -2.379808
- | RE_POSITION Moving by -0.113426 0.451111 -1.212387
- | RE_POSITION Moving by -1.565643 0.041829 -1.181786
- | RE_POSITION Moving by -0.758107 -0.021706 -3.625148
- NSTEP = 625000 TIME(PS) = 1250.000 TEMP(K) = 330.59 PRESS = 0.0
- Etot = -23.7238 EKtot = 29.2341 EPtot = -52.9579
- BOND = 7.9360 ANGLE = 14.3330 DIHED = 30.8637
- 1-4 NB = 5.6904 1-4 EEL = 276.5644 VDWAALS = 4.7905
- EELEC = -393.1360 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.107772 0.116108 0.765443
- | RE_POSITION Moving by 0.816741 -0.615256 -0.440721
- | RE_POSITION Moving by 0.872020 -0.771572 1.144475
- | RE_POSITION Moving by 0.727831 -1.538355 2.005684
- | RE_POSITION Moving by -0.408616 -1.356042 1.430124
- NSTEP = 630000 TIME(PS) = 1260.000 TEMP(K) = 297.71 PRESS = 0.0
- Etot = -27.8958 EKtot = 26.3266 EPtot = -54.2225
- BOND = 4.6521 ANGLE = 17.9726 DIHED = 27.9090
- 1-4 NB = 7.2915 1-4 EEL = 277.3944 VDWAALS = 7.7265
- EELEC = -397.1684 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.615513 1.720829 -1.811385
- | RE_POSITION Moving by 0.009615 1.212684 -1.550647
- | RE_POSITION Moving by -0.328405 -0.940193 -1.344083
- | RE_POSITION Moving by 0.285966 -1.220451 0.876595
- | RE_POSITION Moving by 1.578568 1.389634 -1.505776
- NSTEP = 635000 TIME(PS) = 1270.000 TEMP(K) = 269.18 PRESS = 0.0
- Etot = -32.2484 EKtot = 23.8035 EPtot = -56.0519
- BOND = 7.7228 ANGLE = 13.2400 DIHED = 30.2109
- 1-4 NB = 4.8956 1-4 EEL = 280.1012 VDWAALS = 7.7428
- EELEC = -399.9652 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.391505 -1.772237 -0.042069
- | RE_POSITION Moving by 1.307641 0.359145 1.494522
- | RE_POSITION Moving by 0.943214 -3.570406 -0.412472
- | RE_POSITION Moving by -3.546915 -0.494350 0.558318
- | RE_POSITION Moving by 1.095163 -2.641252 -0.241955
- NSTEP = 640000 TIME(PS) = 1280.000 TEMP(K) = 397.67 PRESS = 0.0
- Etot = -14.7600 EKtot = 35.1662 EPtot = -49.9262
- BOND = 7.2833 ANGLE = 20.9864 DIHED = 30.0898
- 1-4 NB = 5.6383 1-4 EEL = 279.3982 VDWAALS = 1.4798
- EELEC = -394.8021 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.158255 0.549431 0.159846
- | RE_POSITION Moving by -0.005221 -0.198380 -1.300342
- | RE_POSITION Moving by -1.424828 -0.582335 -1.158193
- | RE_POSITION Moving by -3.439608 0.877121 1.958305
- | RE_POSITION Moving by -0.279131 -0.114335 1.088979
- NSTEP = 645000 TIME(PS) = 1290.000 TEMP(K) = 434.63 PRESS = 0.0
- Etot = -8.8622 EKtot = 38.4345 EPtot = -47.2967
- BOND = 9.6421 ANGLE = 14.5994 DIHED = 29.0408
- 1-4 NB = 7.0251 1-4 EEL = 284.3731 VDWAALS = 4.7078
- EELEC = -396.6850 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.573075 0.477000 -1.442116
- | RE_POSITION Moving by -0.668500 0.706830 0.951802
- | RE_POSITION Moving by 0.565225 1.425449 -0.087889
- | RE_POSITION Moving by -0.067290 -2.125155 -0.679113
- | RE_POSITION Moving by -0.526957 -1.326387 0.747647
- NSTEP = 650000 TIME(PS) = 1300.000 TEMP(K) = 280.80 PRESS = 0.0
- Etot = -18.0382 EKtot = 24.8314 EPtot = -42.8696
- BOND = 4.2587 ANGLE = 22.3380 DIHED = 28.1201
- 1-4 NB = 8.3515 1-4 EEL = 279.5315 VDWAALS = 0.0131
- EELEC = -385.4826 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.645324 -2.088011 1.142754
- | RE_POSITION Moving by -2.256004 0.200981 0.208190
- | RE_POSITION Moving by -0.090616 1.396317 0.925819
- | RE_POSITION Moving by -0.772088 1.080126 2.338620
- | RE_POSITION Moving by -1.844508 -1.217785 -0.094933
- NSTEP = 655000 TIME(PS) = 1310.000 TEMP(K) = 244.63 PRESS = 0.0
- Etot = -31.0822 EKtot = 21.6324 EPtot = -52.7146
- BOND = 6.7289 ANGLE = 17.1663 DIHED = 29.0249
- 1-4 NB = 6.5592 1-4 EEL = 284.2970 VDWAALS = 7.3407
- EELEC = -403.8315 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.252099 0.991246 -0.757028
- | RE_POSITION Moving by 2.793552 -0.303118 0.187522
- | RE_POSITION Moving by 3.263714 -1.095108 2.221161
- | RE_POSITION Moving by -1.172102 -0.153890 -0.734960
- | RE_POSITION Moving by 1.224930 -1.420182 0.111814
- NSTEP = 660000 TIME(PS) = 1320.000 TEMP(K) = 224.13 PRESS = 0.0
- Etot = -27.9083 EKtot = 19.8200 EPtot = -47.7282
- BOND = 6.1371 ANGLE = 18.4941 DIHED = 34.5759
- 1-4 NB = 6.4285 1-4 EEL = 278.9598 VDWAALS = -1.2347
- EELEC = -391.0889 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.680344 2.004644 0.489653
- | RE_POSITION Moving by -0.532259 1.133953 0.815767
- | RE_POSITION Moving by 2.013951 0.487424 -0.866280
- | RE_POSITION Moving by 1.221551 -0.457457 -2.191622
- | RE_POSITION Moving by -1.601548 -0.543747 -1.781825
- NSTEP = 665000 TIME(PS) = 1330.000 TEMP(K) = 291.92 PRESS = 0.0
- Etot = -20.9824 EKtot = 25.8142 EPtot = -46.7966
- BOND = 10.8732 ANGLE = 18.9346 DIHED = 30.7392
- 1-4 NB = 6.1722 1-4 EEL = 281.2412 VDWAALS = 7.8864
- EELEC = -402.6435 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.367442 -1.216242 -2.064337
- | RE_POSITION Moving by 1.339310 0.920671 0.287205
- | RE_POSITION Moving by -0.872548 -0.844943 -1.144371
- | RE_POSITION Moving by -1.819214 -0.525875 -0.940415
- | RE_POSITION Moving by -0.970364 0.518221 0.803819
- NSTEP = 670000 TIME(PS) = 1340.000 TEMP(K) = 296.98 PRESS = 0.0
- Etot = -27.7147 EKtot = 26.2619 EPtot = -53.9766
- BOND = 10.2041 ANGLE = 12.8641 DIHED = 31.9238
- 1-4 NB = 4.9412 1-4 EEL = 275.7348 VDWAALS = 3.8230
- EELEC = -393.4676 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.622336 0.776334 0.713622
- | RE_POSITION Moving by -0.167391 -0.721668 0.554637
- | RE_POSITION Moving by 0.657146 -1.241010 -1.134733
- | RE_POSITION Moving by 0.136360 -1.579248 -0.607140
- | RE_POSITION Moving by -0.877053 1.541439 -1.004435
- NSTEP = 675000 TIME(PS) = 1350.000 TEMP(K) = 356.00 PRESS = 0.0
- Etot = -11.0598 EKtot = 31.4812 EPtot = -42.5410
- BOND = 7.5439 ANGLE = 23.2318 DIHED = 34.5170
- 1-4 NB = 6.9695 1-4 EEL = 271.9446 VDWAALS = 3.7311
- EELEC = -390.4789 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.577636 0.555127 3.570122
- | RE_POSITION Moving by -0.846972 1.083608 -0.562044
- | RE_POSITION Moving by 0.017439 -1.002015 1.253539
- | RE_POSITION Moving by -1.111787 -0.091012 -0.652091
- | RE_POSITION Moving by -1.364302 0.246810 -1.890781
- NSTEP = 680000 TIME(PS) = 1360.000 TEMP(K) = 318.65 PRESS = 0.0
- Etot = -29.9828 EKtot = 28.1783 EPtot = -58.1611
- BOND = 6.2985 ANGLE = 17.1633 DIHED = 30.0448
- 1-4 NB = 4.0035 1-4 EEL = 278.9700 VDWAALS = 3.2803
- EELEC = -397.9216 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.282544 1.263485 1.225302
- | RE_POSITION Moving by -0.512797 0.935763 2.026733
- | RE_POSITION Moving by 0.887299 -0.470635 -0.880452
- | RE_POSITION Moving by 0.254613 1.348468 -1.350723
- | RE_POSITION Moving by -0.937310 -0.719845 -1.360606
- NSTEP = 685000 TIME(PS) = 1370.000 TEMP(K) = 212.63 PRESS = 0.0
- Etot = -31.3479 EKtot = 18.8030 EPtot = -50.1510
- BOND = 9.3121 ANGLE = 15.6647 DIHED = 31.2063
- 1-4 NB = 5.9142 1-4 EEL = 282.3430 VDWAALS = 4.7307
- EELEC = -399.3220 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.214358 -2.620618 -0.018833
- | RE_POSITION Moving by -0.636721 -1.131571 -2.950216
- | RE_POSITION Moving by -0.428491 0.098601 -4.474855
- | RE_POSITION Moving by 1.830872 1.089225 1.242145
- | RE_POSITION Moving by -2.959312 0.417796 -0.268528
- NSTEP = 690000 TIME(PS) = 1380.000 TEMP(K) = 305.30 PRESS = 0.0
- Etot = -30.1619 EKtot = 26.9978 EPtot = -57.1597
- BOND = 4.4993 ANGLE = 14.3250 DIHED = 26.8475
- 1-4 NB = 6.0688 1-4 EEL = 284.2756 VDWAALS = 0.3743
- EELEC = -393.5501 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.176921 -0.929211 -1.034508
- | RE_POSITION Moving by 2.364680 3.068716 1.646560
- | RE_POSITION Moving by -0.996155 -1.178044 1.916154
- | RE_POSITION Moving by -0.749039 -0.711066 -0.248051
- | RE_POSITION Moving by -0.020122 1.322185 -0.616626
- NSTEP = 695000 TIME(PS) = 1390.000 TEMP(K) = 336.45 PRESS = 0.0
- Etot = -14.4226 EKtot = 29.7520 EPtot = -44.1745
- BOND = 12.5640 ANGLE = 26.0100 DIHED = 32.9641
- 1-4 NB = 5.5539 1-4 EEL = 283.2131 VDWAALS = 7.7834
- EELEC = -412.2630 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.488103 -1.084394 -0.763213
- | RE_POSITION Moving by 0.575073 -0.772086 1.658979
- | RE_POSITION Moving by 1.566922 -0.464076 -2.181105
- | RE_POSITION Moving by -1.651293 1.252060 0.378977
- | RE_POSITION Moving by 0.931432 -1.004875 2.702199
- NSTEP = 700000 TIME(PS) = 1400.000 TEMP(K) = 300.08 PRESS = 0.0
- Etot = -24.8141 EKtot = 26.5362 EPtot = -51.3504
- BOND = 9.9956 ANGLE = 17.3260 DIHED = 26.4363
- 1-4 NB = 6.1414 1-4 EEL = 283.7204 VDWAALS = 5.9806
- EELEC = -400.9506 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.781441 -0.716052 -0.513751
- | RE_POSITION Moving by 0.294448 -0.007287 0.833892
- | RE_POSITION Moving by 1.273929 -0.465255 2.133590
- | RE_POSITION Moving by 3.330719 0.363786 1.089098
- | RE_POSITION Moving by -1.619402 2.780865 -1.355386
- NSTEP = 705000 TIME(PS) = 1410.000 TEMP(K) = 340.75 PRESS = 0.0
- Etot = -23.0023 EKtot = 30.1322 EPtot = -53.1345
- BOND = 3.1035 ANGLE = 20.2355 DIHED = 29.5441
- 1-4 NB = 9.0835 1-4 EEL = 285.9473 VDWAALS = 1.5612
- EELEC = -402.6095 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.158048 2.532373 -0.892762
- | RE_POSITION Moving by 2.422234 -0.311525 -2.860970
- | RE_POSITION Moving by -0.084425 -1.508074 -1.746569
- | RE_POSITION Moving by 1.857974 1.712128 -0.334422
- | RE_POSITION Moving by -0.192914 -1.381321 -0.401443
- NSTEP = 710000 TIME(PS) = 1420.000 TEMP(K) = 263.04 PRESS = 0.0
- Etot = -31.2182 EKtot = 23.2607 EPtot = -54.4789
- BOND = 7.2921 ANGLE = 19.4022 DIHED = 31.9243
- 1-4 NB = 6.5453 1-4 EEL = 284.9442 VDWAALS = 3.1196
- EELEC = -407.7066 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.043398 -1.184826 -0.369077
- | RE_POSITION Moving by -0.703479 -0.293839 -3.363938
- | RE_POSITION Moving by 0.957791 -1.748468 -3.462956
- | RE_POSITION Moving by 0.805520 -0.975001 0.847468
- | RE_POSITION Moving by 1.968492 -1.695326 0.198259
- NSTEP = 715000 TIME(PS) = 1430.000 TEMP(K) = 245.00 PRESS = 0.0
- Etot = -33.1903 EKtot = 21.6655 EPtot = -54.8557
- BOND = 4.7844 ANGLE = 21.0892 DIHED = 26.9012
- 1-4 NB = 6.3267 1-4 EEL = 279.7086 VDWAALS = -0.1028
- EELEC = -393.5631 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.471260 -0.043847 -1.114986
- | RE_POSITION Moving by 1.009584 -1.824519 -1.702672
- | RE_POSITION Moving by 1.495893 0.665200 0.858086
- | RE_POSITION Moving by -1.833001 1.774992 -0.050343
- | RE_POSITION Moving by 0.677047 0.904544 -0.201665
- NSTEP = 720000 TIME(PS) = 1440.000 TEMP(K) = 370.43 PRESS = 0.0
- Etot = -23.8576 EKtot = 32.7571 EPtot = -56.6147
- BOND = 5.1918 ANGLE = 16.3716 DIHED = 28.2741
- 1-4 NB = 5.4546 1-4 EEL = 281.0963 VDWAALS = -0.5430
- EELEC = -392.4602 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.720163 1.730403 0.078639
- | RE_POSITION Moving by 1.319747 0.885743 0.860040
- | RE_POSITION Moving by -0.824923 -0.777879 2.315763
- | RE_POSITION Moving by -0.661102 -2.935576 -0.589187
- | RE_POSITION Moving by 0.670379 1.674274 0.354109
- NSTEP = 725000 TIME(PS) = 1450.000 TEMP(K) = 258.31 PRESS = 0.0
- Etot = -26.6480 EKtot = 22.8420 EPtot = -49.4900
- BOND = 7.6539 ANGLE = 16.3872 DIHED = 31.0103
- 1-4 NB = 6.0607 1-4 EEL = 282.0740 VDWAALS = 3.7028
- EELEC = -396.3790 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.119671 -2.723598 -2.614411
- | RE_POSITION Moving by 0.181463 -2.075059 0.969980
- | RE_POSITION Moving by 0.259949 0.717937 1.560962
- | RE_POSITION Moving by 0.741943 -2.352704 0.736579
- | RE_POSITION Moving by -0.605425 -1.151957 0.896492
- NSTEP = 730000 TIME(PS) = 1460.000 TEMP(K) = 302.35 PRESS = 0.0
- Etot = -27.3236 EKtot = 26.7371 EPtot = -54.0607
- BOND = 7.3704 ANGLE = 14.4813 DIHED = 29.0096
- 1-4 NB = 7.7136 1-4 EEL = 281.3331 VDWAALS = 1.9059
- EELEC = -395.8748 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.362878 1.311076 -2.749523
- | RE_POSITION Moving by 3.002123 -0.830820 -3.120792
- | RE_POSITION Moving by 1.459438 -0.445570 -2.535122
- | RE_POSITION Moving by -0.551859 1.174612 2.449970
- | RE_POSITION Moving by -1.830666 1.377481 -1.507781
- NSTEP = 735000 TIME(PS) = 1470.000 TEMP(K) = 339.91 PRESS = 0.0
- Etot = -22.4137 EKtot = 30.0585 EPtot = -52.4722
- BOND = 10.5562 ANGLE = 18.8850 DIHED = 28.7882
- 1-4 NB = 5.5365 1-4 EEL = 283.6851 VDWAALS = 5.3825
- EELEC = -405.3057 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.259305 1.982352 1.084599
- | RE_POSITION Moving by 0.257210 0.751361 -2.486913
- | RE_POSITION Moving by -1.437418 0.920270 -0.380305
- | RE_POSITION Moving by -1.976061 1.043683 2.628807
- | RE_POSITION Moving by 0.180092 -1.374113 0.830427
- NSTEP = 740000 TIME(PS) = 1480.000 TEMP(K) = 280.22 PRESS = 0.0
- Etot = -25.2501 EKtot = 24.7797 EPtot = -50.0298
- BOND = 7.3853 ANGLE = 14.7936 DIHED = 32.9547
- 1-4 NB = 6.8959 1-4 EEL = 287.1596 VDWAALS = 4.5069
- EELEC = -403.7259 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.027376 -2.969562 1.446630
- | RE_POSITION Moving by -0.289393 1.190611 0.148622
- | RE_POSITION Moving by 1.279187 1.347532 -1.015096
- | RE_POSITION Moving by 3.531629 2.791497 -1.262033
- | RE_POSITION Moving by 1.515195 2.084126 0.443623
- NSTEP = 745000 TIME(PS) = 1490.000 TEMP(K) = 252.37 PRESS = 0.0
- Etot = -33.8221 EKtot = 22.3167 EPtot = -56.1388
- BOND = 9.4993 ANGLE = 10.2171 DIHED = 28.0793
- 1-4 NB = 6.9923 1-4 EEL = 280.4382 VDWAALS = 1.5685
- EELEC = -392.9334 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.596619 4.938476 0.188237
- | RE_POSITION Moving by -0.352786 1.107644 -0.384254
- | RE_POSITION Moving by -1.061593 -0.006603 -1.072280
- | RE_POSITION Moving by -1.338384 0.058807 0.242467
- | RE_POSITION Moving by -2.650532 1.277538 -0.906177
- NSTEP = 750000 TIME(PS) = 1500.000 TEMP(K) = 305.56 PRESS = 0.0
- Etot = -20.6540 EKtot = 27.0207 EPtot = -47.6747
- BOND = 10.2335 ANGLE = 16.6980 DIHED = 34.3608
- 1-4 NB = 5.6458 1-4 EEL = 278.6398 VDWAALS = 0.5352
- EELEC = -393.7878 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.051656 -1.267400 -0.127202
- | RE_POSITION Moving by -1.698702 -0.446951 -0.877579
- | RE_POSITION Moving by -0.300487 -1.096799 0.634652
- | RE_POSITION Moving by 1.361892 -2.499521 2.918969
- | RE_POSITION Moving by 1.375157 0.635091 2.818510
- NSTEP = 755000 TIME(PS) = 1510.000 TEMP(K) = 266.91 PRESS = 0.0
- Etot = -33.4429 EKtot = 23.6027 EPtot = -57.0456
- BOND = 6.4717 ANGLE = 18.4240 DIHED = 29.2988
- 1-4 NB = 5.5478 1-4 EEL = 285.4757 VDWAALS = 1.3099
- EELEC = -403.5735 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.573198 0.192209 1.696367
- | RE_POSITION Moving by -0.549527 -1.448977 -1.102370
- | RE_POSITION Moving by 1.246973 -0.187171 0.260884
- | RE_POSITION Moving by -0.899830 -0.145956 -0.319803
- | RE_POSITION Moving by 1.003236 -1.393956 0.507927
- NSTEP = 760000 TIME(PS) = 1520.000 TEMP(K) = 362.18 PRESS = 0.0
- Etot = -10.3743 EKtot = 32.0278 EPtot = -42.4021
- BOND = 7.0098 ANGLE = 31.4401 DIHED = 30.6263
- 1-4 NB = 4.9269 1-4 EEL = 275.8288 VDWAALS = 3.3170
- EELEC = -395.5509 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.355217 -3.325930 3.005752
- | RE_POSITION Moving by 0.364461 0.588021 0.374023
- | RE_POSITION Moving by 1.682824 -1.376813 -1.738864
- | RE_POSITION Moving by 1.568434 -2.902649 1.049754
- | RE_POSITION Moving by 0.526037 -1.653539 0.062321
- NSTEP = 765000 TIME(PS) = 1530.000 TEMP(K) = 311.08 PRESS = 0.0
- Etot = -16.4659 EKtot = 27.5086 EPtot = -43.9745
- BOND = 10.6347 ANGLE = 23.4697 DIHED = 28.3985
- 1-4 NB = 3.6277 1-4 EEL = 273.3815 VDWAALS = 2.7662
- EELEC = -386.2528 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.550496 -0.895957 -0.773087
- | RE_POSITION Moving by -0.026942 -1.089015 -0.994774
- | RE_POSITION Moving by -2.953127 -0.371050 -0.377054
- | RE_POSITION Moving by -1.167460 0.452869 1.418448
- | RE_POSITION Moving by -0.181829 1.154408 -1.339995
- NSTEP = 770000 TIME(PS) = 1540.000 TEMP(K) = 352.98 PRESS = 0.0
- Etot = -21.1582 EKtot = 31.2137 EPtot = -52.3720
- BOND = 7.7881 ANGLE = 18.2817 DIHED = 31.2002
- 1-4 NB = 4.8345 1-4 EEL = 282.2987 VDWAALS = 9.3860
- EELEC = -406.1611 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.727209 0.871963 -1.054504
- | RE_POSITION Moving by 0.459851 2.105503 -0.390560
- | RE_POSITION Moving by 1.593859 -0.587747 -2.076279
- | RE_POSITION Moving by -2.850416 0.307867 -0.787953
- | RE_POSITION Moving by -0.876521 -0.880144 -1.148202
- NSTEP = 775000 TIME(PS) = 1550.000 TEMP(K) = 319.51 PRESS = 0.0
- Etot = -29.6623 EKtot = 28.2540 EPtot = -57.9163
- BOND = 7.5500 ANGLE = 17.8489 DIHED = 31.9057
- 1-4 NB = 4.3532 1-4 EEL = 277.6077 VDWAALS = 0.7103
- EELEC = -397.8922 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.851834 1.158440 -0.386717
- | RE_POSITION Moving by -1.540758 -0.649005 0.634603
- | RE_POSITION Moving by -0.291661 0.991399 -0.842055
- | RE_POSITION Moving by -0.673030 -0.180682 0.602382
- | RE_POSITION Moving by -2.902952 2.378005 -0.607717
- NSTEP = 780000 TIME(PS) = 1560.000 TEMP(K) = 423.05 PRESS = 0.0
- Etot = -15.1704 EKtot = 37.4104 EPtot = -52.5808
- BOND = 8.2223 ANGLE = 19.9194 DIHED = 29.0147
- 1-4 NB = 5.5091 1-4 EEL = 280.0832 VDWAALS = 9.0986
- EELEC = -404.4280 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.317240 -0.174644 -0.796734
- | RE_POSITION Moving by 1.926863 -4.149489 -0.606964
- | RE_POSITION Moving by 0.740484 -1.649810 0.547502
- | RE_POSITION Moving by -1.607057 -1.211317 1.204377
- | RE_POSITION Moving by 1.342651 1.622822 0.654104
- NSTEP = 785000 TIME(PS) = 1570.000 TEMP(K) = 234.99 PRESS = 0.0
- Etot = -28.3383 EKtot = 20.7799 EPtot = -49.1182
- BOND = 8.9335 ANGLE = 16.4258 DIHED = 30.5649
- 1-4 NB = 6.3182 1-4 EEL = 279.7753 VDWAALS = 2.0712
- EELEC = -393.2072 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.723461 1.059677 1.897466
- | RE_POSITION Moving by -1.507097 -1.317495 1.115025
- | RE_POSITION Moving by -0.519484 0.224135 0.607037
- | RE_POSITION Moving by 0.235566 -2.128587 1.542948
- | RE_POSITION Moving by 0.310147 -0.087433 1.180275
- NSTEP = 790000 TIME(PS) = 1580.000 TEMP(K) = 313.49 PRESS = 0.0
- Etot = -28.8866 EKtot = 27.7217 EPtot = -56.6082
- BOND = 7.7353 ANGLE = 14.8808 DIHED = 29.8641
- 1-4 NB = 5.7289 1-4 EEL = 280.2535 VDWAALS = 8.1230
- EELEC = -403.1938 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.225701 0.605747 -1.148525
- | RE_POSITION Moving by 4.295160 -1.646330 -2.272877
- | RE_POSITION Moving by 1.719238 1.383573 0.285777
- | RE_POSITION Moving by 1.514867 1.428424 0.040696
- | RE_POSITION Moving by 3.779354 0.389037 1.887576
- NSTEP = 795000 TIME(PS) = 1590.000 TEMP(K) = 283.72 PRESS = 0.0
- Etot = -25.3755 EKtot = 25.0892 EPtot = -50.4647
- BOND = 11.7310 ANGLE = 18.6743 DIHED = 35.8139
- 1-4 NB = 3.8818 1-4 EEL = 279.1745 VDWAALS = 4.3870
- EELEC = -404.1271 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.525716 1.675762 -0.262394
- | RE_POSITION Moving by -0.949227 0.800491 0.436718
- | RE_POSITION Moving by -0.128858 -0.610814 -0.378371
- | RE_POSITION Moving by 5.238029 -0.446113 2.156953
- | RE_POSITION Moving by 6.154427 -0.349024 3.565234
- NSTEP = 800000 TIME(PS) = 1600.000 TEMP(K) = 306.91 PRESS = 0.0
- Etot = -27.2220 EKtot = 27.1404 EPtot = -54.3624
- BOND = 7.7710 ANGLE = 15.2200 DIHED = 31.5323
- 1-4 NB = 4.3168 1-4 EEL = 278.7361 VDWAALS = 1.4080
- EELEC = -393.3466 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.823246 1.579431 0.440694
- | RE_POSITION Moving by 0.595374 0.003916 0.408027
- | RE_POSITION Moving by 1.929252 -0.006007 1.217272
- | RE_POSITION Moving by 0.621202 1.689123 -0.522179
- | RE_POSITION Moving by -2.025332 0.007444 -0.149611
- NSTEP = 805000 TIME(PS) = 1610.000 TEMP(K) = 291.40 PRESS = 0.0
- Etot = -20.7375 EKtot = 25.7687 EPtot = -46.5062
- BOND = 10.0753 ANGLE = 22.6752 DIHED = 31.9924
- 1-4 NB = 4.3624 1-4 EEL = 279.2722 VDWAALS = 4.0789
- EELEC = -398.9626 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.422514 1.279217 1.279893
- | RE_POSITION Moving by 0.634116 1.112227 -0.867688
- | RE_POSITION Moving by 0.578144 2.851920 0.062135
- | RE_POSITION Moving by -0.143980 -0.880640 1.481605
- | RE_POSITION Moving by -0.481638 -1.797794 2.502591
- NSTEP = 810000 TIME(PS) = 1620.000 TEMP(K) = 271.79 PRESS = 0.0
- Etot = -32.1372 EKtot = 24.0346 EPtot = -56.1718
- BOND = 7.8032 ANGLE = 17.3703 DIHED = 29.8568
- 1-4 NB = 4.2511 1-4 EEL = 275.2573 VDWAALS = 1.2425
- EELEC = -391.9529 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.495395 -0.144909 0.980311
- | RE_POSITION Moving by -1.645053 -0.114190 -1.841131
- | RE_POSITION Moving by -1.554989 -1.173550 -0.893814
- | RE_POSITION Moving by -1.051483 -3.656228 1.606359
- | RE_POSITION Moving by -2.305956 -1.386283 -1.996641
- NSTEP = 815000 TIME(PS) = 1630.000 TEMP(K) = 288.40 PRESS = 0.0
- Etot = -21.5091 EKtot = 25.5032 EPtot = -47.0124
- BOND = 6.9093 ANGLE = 23.4699 DIHED = 33.5639
- 1-4 NB = 5.8117 1-4 EEL = 280.4586 VDWAALS = 2.1860
- EELEC = -399.4118 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -5.482766 -0.189506 0.420138
- | RE_POSITION Moving by -0.028740 0.216440 0.305858
- | RE_POSITION Moving by 0.172123 0.746726 -0.000506
- | RE_POSITION Moving by 0.533112 -1.252834 0.161103
- | RE_POSITION Moving by -1.954159 0.800735 0.566179
- NSTEP = 820000 TIME(PS) = 1640.000 TEMP(K) = 265.10 PRESS = 0.0
- Etot = -24.6181 EKtot = 23.4424 EPtot = -48.0606
- BOND = 16.0608 ANGLE = 20.8690 DIHED = 31.7210
- 1-4 NB = 3.6435 1-4 EEL = 271.3389 VDWAALS = 3.7628
- EELEC = -395.4567 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.553797 1.802044 -0.164842
- | RE_POSITION Moving by -0.641698 2.477616 2.141169
- | RE_POSITION Moving by -1.248680 -1.655781 0.526437
- | RE_POSITION Moving by -0.057559 0.575120 1.772231
- | RE_POSITION Moving by -2.721952 -0.924866 -0.109855
- NSTEP = 825000 TIME(PS) = 1650.000 TEMP(K) = 274.43 PRESS = 0.0
- Etot = -22.6357 EKtot = 24.2679 EPtot = -46.9036
- BOND = 10.1122 ANGLE = 22.3380 DIHED = 31.2761
- 1-4 NB = 5.1382 1-4 EEL = 277.3080 VDWAALS = 5.4401
- EELEC = -398.5162 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.435943 -2.701740 -2.324922
- | RE_POSITION Moving by -0.808988 -2.065716 -0.589627
- | RE_POSITION Moving by -0.138482 -1.137475 1.654431
- | RE_POSITION Moving by 2.923090 -1.453403 2.637404
- | RE_POSITION Moving by 0.743899 -0.181964 -0.371798
- NSTEP = 830000 TIME(PS) = 1660.000 TEMP(K) = 324.60 PRESS = 0.0
- Etot = -28.2013 EKtot = 28.7044 EPtot = -56.9057
- BOND = 5.5831 ANGLE = 15.2506 DIHED = 30.0747
- 1-4 NB = 6.6359 1-4 EEL = 281.6216 VDWAALS = 1.5950
- EELEC = -397.6666 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.543967 -1.201517 0.015476
- | RE_POSITION Moving by -1.484715 -1.073652 -1.553680
- | RE_POSITION Moving by 0.621146 -1.663458 -2.722707
- | RE_POSITION Moving by 1.259663 -2.146477 1.133007
- | RE_POSITION Moving by 0.279659 -1.658026 0.205899
- NSTEP = 835000 TIME(PS) = 1670.000 TEMP(K) = 363.41 PRESS = 0.0
- Etot = -14.7837 EKtot = 32.1366 EPtot = -46.9204
- BOND = 7.1326 ANGLE = 20.4933 DIHED = 32.1229
- 1-4 NB = 5.7805 1-4 EEL = 276.2644 VDWAALS = 8.5481
- EELEC = -397.2620 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -3.080207 2.248133 -2.407496
- | RE_POSITION Moving by -1.687463 -0.476463 -1.136901
- | RE_POSITION Moving by -0.972473 -0.176726 0.688358
- | RE_POSITION Moving by -0.099958 -2.138835 -0.122564
- | RE_POSITION Moving by 1.596541 0.156317 1.068503
- NSTEP = 840000 TIME(PS) = 1680.000 TEMP(K) = 252.97 PRESS = 0.0
- Etot = -28.5707 EKtot = 22.3697 EPtot = -50.9404
- BOND = 7.4263 ANGLE = 17.1160 DIHED = 31.7552
- 1-4 NB = 6.3514 1-4 EEL = 284.4164 VDWAALS = 4.8125
- EELEC = -402.8181 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.049897 0.306239 2.801840
- | RE_POSITION Moving by -1.079058 -0.313504 -1.853674
- | RE_POSITION Moving by 0.350542 0.185117 -2.365486
- | RE_POSITION Moving by 1.754062 -0.100339 -1.231878
- | RE_POSITION Moving by 2.152843 -0.085912 -1.090630
- NSTEP = 845000 TIME(PS) = 1690.000 TEMP(K) = 303.57 PRESS = 0.0
- Etot = -25.7168 EKtot = 26.8450 EPtot = -52.5618
- BOND = 6.3069 ANGLE = 20.7125 DIHED = 32.5101
- 1-4 NB = 5.6463 1-4 EEL = 283.1980 VDWAALS = 5.2057
- EELEC = -406.1415 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.082211 0.112913 -0.804905
- | RE_POSITION Moving by -0.093950 -0.957385 -1.499902
- | RE_POSITION Moving by -0.678527 -3.383495 -0.457453
- | RE_POSITION Moving by 2.477371 1.514115 0.388853
- | RE_POSITION Moving by 0.319747 0.156967 -0.931690
- NSTEP = 850000 TIME(PS) = 1700.000 TEMP(K) = 220.09 PRESS = 0.0
- Etot = -32.6257 EKtot = 19.4622 EPtot = -52.0879
- BOND = 4.1736 ANGLE = 22.4217 DIHED = 33.3503
- 1-4 NB = 6.2855 1-4 EEL = 280.1922 VDWAALS = 3.7051
- EELEC = -402.2164 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 2.302601 0.940756 0.607306
- | RE_POSITION Moving by -2.435586 1.978467 0.087214
- | RE_POSITION Moving by 1.108272 1.391535 -0.966616
- | RE_POSITION Moving by 0.288704 0.188966 -0.912852
- | RE_POSITION Moving by 2.665431 0.598510 -1.854391
- NSTEP = 855000 TIME(PS) = 1710.000 TEMP(K) = 361.82 PRESS = 0.0
- Etot = -27.9458 EKtot = 31.9960 EPtot = -59.9419
- BOND = 5.2827 ANGLE = 14.5180 DIHED = 30.4665
- 1-4 NB = 5.4800 1-4 EEL = 284.0705 VDWAALS = 7.6860
- EELEC = -407.4455 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.673956 -1.052895 -2.327901
- | RE_POSITION Moving by -1.012670 -0.845918 0.571642
- | RE_POSITION Moving by 0.597079 -0.901633 -0.421471
- | RE_POSITION Moving by 0.736536 -0.971394 0.313102
- | RE_POSITION Moving by -0.307607 0.465406 2.007174
- NSTEP = 860000 TIME(PS) = 1720.000 TEMP(K) = 424.74 PRESS = 0.0
- Etot = -14.8408 EKtot = 37.5597 EPtot = -52.4005
- BOND = 5.0283 ANGLE = 18.8869 DIHED = 29.1642
- 1-4 NB = 6.5547 1-4 EEL = 281.2672 VDWAALS = 1.7525
- EELEC = -395.0542 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.401647 -0.404139 1.185935
- | RE_POSITION Moving by 0.998519 0.932075 -2.193851
- | RE_POSITION Moving by 1.115871 -2.505301 0.198339
- | RE_POSITION Moving by 2.588739 -1.918093 2.365086
- | RE_POSITION Moving by 1.251290 0.108980 1.632390
- NSTEP = 865000 TIME(PS) = 1730.000 TEMP(K) = 343.05 PRESS = 0.0
- Etot = -11.9503 EKtot = 30.3361 EPtot = -42.2864
- BOND = 12.0392 ANGLE = 16.7816 DIHED = 28.9590
- 1-4 NB = 5.0543 1-4 EEL = 280.4352 VDWAALS = 0.7141
- EELEC = -386.2698 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.412244 0.858067 1.722313
- | RE_POSITION Moving by -1.130845 -1.643426 1.298323
- | RE_POSITION Moving by 0.777397 -2.259941 -0.246498
- | RE_POSITION Moving by 0.733023 1.287727 -1.865117
- | RE_POSITION Moving by -0.905995 -0.224642 -1.031364
- NSTEP = 870000 TIME(PS) = 1740.000 TEMP(K) = 335.05 PRESS = 0.0
- Etot = -18.2194 EKtot = 29.6286 EPtot = -47.8480
- BOND = 8.6114 ANGLE = 15.9498 DIHED = 28.1296
- 1-4 NB = 5.7969 1-4 EEL = 282.6545 VDWAALS = -2.3614
- EELEC = -386.6289 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.138670 -0.542247 1.410956
- | RE_POSITION Moving by 1.072098 0.514335 -0.336974
- | RE_POSITION Moving by -0.066618 -1.098561 0.102386
- | RE_POSITION Moving by 0.700145 -0.078121 0.462215
- | RE_POSITION Moving by 0.756091 -0.179338 0.746395
- NSTEP = 875000 TIME(PS) = 1750.000 TEMP(K) = 357.74 PRESS = 0.0
- Etot = -20.6315 EKtot = 31.6351 EPtot = -52.2666
- BOND = 7.8157 ANGLE = 14.5318 DIHED = 31.2150
- 1-4 NB = 5.2447 1-4 EEL = 279.1962 VDWAALS = 2.7719
- EELEC = -393.0419 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.503806 -2.642340 0.026545
- | RE_POSITION Moving by 2.482028 -1.405125 1.040385
- | RE_POSITION Moving by -0.981893 0.131820 0.486776
- | RE_POSITION Moving by 2.096445 0.139819 0.788520
- | RE_POSITION Moving by -0.771273 0.531735 1.391910
- NSTEP = 880000 TIME(PS) = 1760.000 TEMP(K) = 392.06 PRESS = 0.0
- Etot = -17.8049 EKtot = 34.6701 EPtot = -52.4750
- BOND = 5.0818 ANGLE = 18.0078 DIHED = 29.8162
- 1-4 NB = 7.2957 1-4 EEL = 285.5263 VDWAALS = 3.6849
- EELEC = -401.8875 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.750085 0.670032 0.659553
- | RE_POSITION Moving by 1.227165 0.582289 0.924273
- | RE_POSITION Moving by 3.524302 -1.069119 -2.014131
- | RE_POSITION Moving by 2.122809 0.423202 -1.280358
- | RE_POSITION Moving by 0.128900 1.305917 -1.054162
- NSTEP = 885000 TIME(PS) = 1770.000 TEMP(K) = 262.96 PRESS = 0.0
- Etot = -27.9326 EKtot = 23.2532 EPtot = -51.1858
- BOND = 7.2368 ANGLE = 17.0521 DIHED = 29.6058
- 1-4 NB = 7.7430 1-4 EEL = 280.0128 VDWAALS = 2.9304
- EELEC = -395.7668 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.509966 2.164818 2.402706
- | RE_POSITION Moving by 1.313201 2.526432 0.443802
- | RE_POSITION Moving by -1.589420 2.435139 -0.953346
- | RE_POSITION Moving by -1.261866 -1.942999 1.666852
- | RE_POSITION Moving by -0.862249 -1.056996 1.995374
- NSTEP = 890000 TIME(PS) = 1780.000 TEMP(K) = 290.07 PRESS = 0.0
- Etot = -25.2540 EKtot = 25.6513 EPtot = -50.9052
- BOND = 8.5342 ANGLE = 18.7652 DIHED = 26.1402
- 1-4 NB = 6.7045 1-4 EEL = 282.9219 VDWAALS = -1.1562
- EELEC = -392.8151 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.490255 -1.357538 0.118189
- | RE_POSITION Moving by -1.172119 -0.025137 0.600512
- | RE_POSITION Moving by -0.947357 -0.240284 3.228968
- | RE_POSITION Moving by -1.604887 -0.703841 -1.674764
- | RE_POSITION Moving by 0.068253 0.509632 -3.891693
- NSTEP = 895000 TIME(PS) = 1790.000 TEMP(K) = 275.26 PRESS = 0.0
- Etot = -24.3001 EKtot = 24.3409 EPtot = -48.6410
- BOND = 6.3247 ANGLE = 20.9596 DIHED = 31.4289
- 1-4 NB = 7.2345 1-4 EEL = 282.7240 VDWAALS = 4.9978
- EELEC = -402.3105 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.366902 1.256831 -0.551328
- | RE_POSITION Moving by -1.794334 -0.307916 0.712384
- | RE_POSITION Moving by -2.616343 -2.408322 -0.975320
- | RE_POSITION Moving by 0.189900 -0.447639 -0.881841
- | RE_POSITION Moving by 1.238121 1.363383 0.016976
- NSTEP = 900000 TIME(PS) = 1800.000 TEMP(K) = 245.19 PRESS = 0.0
- Etot = -33.5525 EKtot = 21.6821 EPtot = -55.2346
- BOND = 5.1281 ANGLE = 19.6182 DIHED = 30.3824
- 1-4 NB = 5.1362 1-4 EEL = 278.0680 VDWAALS = -0.6205
- EELEC = -392.9470 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.012799 -0.987327 -2.069846
- | RE_POSITION Moving by -0.558999 -0.094662 -1.324529
- | RE_POSITION Moving by -0.066553 1.942604 -1.479765
- | RE_POSITION Moving by -0.297044 1.431573 -1.084571
- | RE_POSITION Moving by -1.357331 0.310442 -1.116128
- NSTEP = 905000 TIME(PS) = 1810.000 TEMP(K) = 326.64 PRESS = 0.0
- Etot = -20.0103 EKtot = 28.8850 EPtot = -48.8953
- BOND = 5.0625 ANGLE = 26.2904 DIHED = 30.8134
- 1-4 NB = 5.1604 1-4 EEL = 279.3906 VDWAALS = 3.2119
- EELEC = -398.8245 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.223977 1.035041 0.118714
- | RE_POSITION Moving by -1.282437 0.796717 -0.455685
- | RE_POSITION Moving by -2.068336 -0.985266 -3.435574
- | RE_POSITION Moving by -1.736582 0.375300 -0.493015
- | RE_POSITION Moving by 0.635908 -0.915658 0.159037
- NSTEP = 910000 TIME(PS) = 1820.000 TEMP(K) = 320.98 PRESS = 0.0
- Etot = -16.9017 EKtot = 28.3839 EPtot = -45.2857
- BOND = 14.0680 ANGLE = 23.7360 DIHED = 28.1859
- 1-4 NB = 4.0600 1-4 EEL = 281.4905 VDWAALS = 1.3686
- EELEC = -398.1947 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.011084 -0.096498 2.011440
- | RE_POSITION Moving by -1.736610 -3.270304 1.058638
- | RE_POSITION Moving by 0.590937 -0.714017 0.100597
- | RE_POSITION Moving by -0.072882 0.491457 -0.448765
- | RE_POSITION Moving by -0.837842 0.098488 0.281978
- NSTEP = 915000 TIME(PS) = 1830.000 TEMP(K) = 268.08 PRESS = 0.0
- Etot = -25.3327 EKtot = 23.7067 EPtot = -49.0394
- BOND = 4.7207 ANGLE = 19.5921 DIHED = 31.6307
- 1-4 NB = 7.2391 1-4 EEL = 288.5143 VDWAALS = 5.2695
- EELEC = -406.0059 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.950877 1.079549 1.791495
- | RE_POSITION Moving by -0.077238 1.580933 3.570009
- | RE_POSITION Moving by 0.258063 1.928958 -0.377348
- | RE_POSITION Moving by 0.839665 0.688461 -1.549080
- | RE_POSITION Moving by -1.282785 0.543953 -1.119785
- NSTEP = 920000 TIME(PS) = 1840.000 TEMP(K) = 234.80 PRESS = 0.0
- Etot = -24.7173 EKtot = 20.7636 EPtot = -45.4809
- BOND = 9.6791 ANGLE = 20.4768 DIHED = 31.6452
- 1-4 NB = 6.7968 1-4 EEL = 282.1633 VDWAALS = 2.1323
- EELEC = -398.3743 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.413524 1.466053 0.671379
- | RE_POSITION Moving by -4.037671 -0.479936 1.425135
- | RE_POSITION Moving by -1.855138 -1.970723 0.638977
- | RE_POSITION Moving by 1.776493 0.467738 0.211555
- | RE_POSITION Moving by -1.103973 0.643795 -1.079053
- NSTEP = 925000 TIME(PS) = 1850.000 TEMP(K) = 322.88 PRESS = 0.0
- Etot = -23.5693 EKtot = 28.5523 EPtot = -52.1217
- BOND = 5.8065 ANGLE = 21.2248 DIHED = 27.6858
- 1-4 NB = 6.1012 1-4 EEL = 279.8237 VDWAALS = 1.6766
- EELEC = -394.4402 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -2.232775 -2.139448 -1.904713
- | RE_POSITION Moving by -2.466235 0.963277 0.953211
- | RE_POSITION Moving by -1.369525 -0.126355 -0.567602
- | RE_POSITION Moving by 1.797506 -0.263183 -0.757741
- | RE_POSITION Moving by 3.199078 -0.661207 -0.337509
- NSTEP = 930000 TIME(PS) = 1860.000 TEMP(K) = 271.88 PRESS = 0.0
- Etot = -25.1097 EKtot = 24.0425 EPtot = -49.1523
- BOND = 8.0446 ANGLE = 19.8236 DIHED = 31.3618
- 1-4 NB = 6.0593 1-4 EEL = 282.8413 VDWAALS = 6.3985
- EELEC = -403.6814 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.551123 1.279581 -0.017444
- | RE_POSITION Moving by 0.874495 3.041398 -0.525754
- | RE_POSITION Moving by -1.137264 3.473375 -1.084090
- | RE_POSITION Moving by -0.797944 -0.167190 -1.016079
- | RE_POSITION Moving by 1.866109 -1.221498 1.447674
- NSTEP = 935000 TIME(PS) = 1870.000 TEMP(K) = 263.65 PRESS = 0.0
- Etot = -27.2092 EKtot = 23.3147 EPtot = -50.5239
- BOND = 7.2170 ANGLE = 21.3444 DIHED = 33.0788
- 1-4 NB = 5.1208 1-4 EEL = 279.2678 VDWAALS = 9.1216
- EELEC = -405.6742 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.560155 1.832541 0.177437
- | RE_POSITION Moving by -0.582878 1.033426 0.598710
- | RE_POSITION Moving by 0.047268 0.819229 0.228608
- | RE_POSITION Moving by -0.980074 -1.795845 -1.935266
- | RE_POSITION Moving by -0.730638 -1.706650 -1.728910
- NSTEP = 940000 TIME(PS) = 1880.000 TEMP(K) = 408.72 PRESS = 0.0
- Etot = -12.6276 EKtot = 36.1432 EPtot = -48.7708
- BOND = 9.8771 ANGLE = 17.7203 DIHED = 32.1516
- 1-4 NB = 5.9069 1-4 EEL = 279.2280 VDWAALS = 8.3484
- EELEC = -402.0031 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.523554 -1.078741 -0.769176
- | RE_POSITION Moving by -1.714983 0.008725 -0.973530
- | RE_POSITION Moving by -0.556707 -2.234503 0.510415
- | RE_POSITION Moving by 0.058886 -2.321155 -1.286858
- | RE_POSITION Moving by 1.546880 0.293719 0.570068
- NSTEP = 945000 TIME(PS) = 1890.000 TEMP(K) = 312.33 PRESS = 0.0
- Etot = -14.1482 EKtot = 27.6189 EPtot = -41.7671
- BOND = 7.2082 ANGLE = 22.8756 DIHED = 31.3097
- 1-4 NB = 6.8607 1-4 EEL = 285.0407 VDWAALS = 9.8533
- EELEC = -404.9153 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.933591 1.841547 4.597605
- | RE_POSITION Moving by -0.360752 2.854653 2.818518
- | RE_POSITION Moving by -1.117873 3.543586 1.403866
- | RE_POSITION Moving by -0.227313 0.881562 1.523029
- | RE_POSITION Moving by -0.640663 -1.105598 -0.401531
- NSTEP = 950000 TIME(PS) = 1900.000 TEMP(K) = 316.91 PRESS = 0.0
- Etot = -23.5551 EKtot = 28.0247 EPtot = -51.5798
- BOND = 6.7429 ANGLE = 23.6473 DIHED = 28.8835
- 1-4 NB = 5.3006 1-4 EEL = 282.8078 VDWAALS = 4.8780
- EELEC = -403.8398 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.829756 0.141651 -2.598228
- | RE_POSITION Moving by -2.297464 2.838799 0.252743
- | RE_POSITION Moving by 2.726053 0.965840 -1.310166
- | RE_POSITION Moving by 2.552852 -0.398160 -0.980517
- | RE_POSITION Moving by 2.180700 0.842336 -1.532391
- NSTEP = 955000 TIME(PS) = 1910.000 TEMP(K) = 276.56 PRESS = 0.0
- Etot = -22.9557 EKtot = 24.4565 EPtot = -47.4122
- BOND = 9.5616 ANGLE = 21.8555 DIHED = 32.0578
- 1-4 NB = 4.9897 1-4 EEL = 274.4424 VDWAALS = 0.2855
- EELEC = -390.6047 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 1.545764 1.202447 -2.134822
- | RE_POSITION Moving by 0.349947 0.535551 -0.008651
- | RE_POSITION Moving by -2.142895 -4.018813 -0.213382
- | RE_POSITION Moving by -1.040739 -0.400567 0.888338
- | RE_POSITION Moving by -0.114168 0.656006 -0.240714
- NSTEP = 960000 TIME(PS) = 1920.000 TEMP(K) = 318.94 PRESS = 0.0
- Etot = -25.2084 EKtot = 28.2037 EPtot = -53.4121
- BOND = 5.9300 ANGLE = 18.7014 DIHED = 30.0983
- 1-4 NB = 5.1096 1-4 EEL = 273.3387 VDWAALS = -0.5459
- EELEC = -386.0442 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -1.394493 -0.642127 0.428429
- | RE_POSITION Moving by -1.973938 -2.305379 -1.093536
- | RE_POSITION Moving by -2.048218 -1.940300 -3.384111
- | RE_POSITION Moving by -0.280218 -2.652168 -1.142503
- | RE_POSITION Moving by -1.322062 0.763489 0.611504
- NSTEP = 965000 TIME(PS) = 1930.000 TEMP(K) = 320.48 PRESS = 0.0
- Etot = -27.4580 EKtot = 28.3405 EPtot = -55.7985
- BOND = 7.3654 ANGLE = 17.2281 DIHED = 26.3283
- 1-4 NB = 6.6939 1-4 EEL = 285.7376 VDWAALS = 3.7913
- EELEC = -402.9432 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.599293 -0.702841 0.636699
- | RE_POSITION Moving by -1.921050 0.789425 1.521797
- | RE_POSITION Moving by 0.002202 2.501472 1.358117
- | RE_POSITION Moving by -0.139969 0.403575 0.908029
- | RE_POSITION Moving by -0.090230 -0.173435 -1.467686
- NSTEP = 970000 TIME(PS) = 1940.000 TEMP(K) = 283.45 PRESS = 0.0
- Etot = -35.5607 EKtot = 25.0655 EPtot = -60.6262
- BOND = 8.2027 ANGLE = 13.4282 DIHED = 28.0704
- 1-4 NB = 5.2795 1-4 EEL = 283.5443 VDWAALS = 6.5221
- EELEC = -405.6735 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.313576 1.655264 -1.335291
- | RE_POSITION Moving by -0.343971 1.400587 1.206264
- | RE_POSITION Moving by 0.515052 0.092621 1.676749
- | RE_POSITION Moving by -0.036799 -0.041002 -0.293438
- | RE_POSITION Moving by -0.358167 1.770868 -1.185695
- NSTEP = 975000 TIME(PS) = 1950.000 TEMP(K) = 301.20 PRESS = 0.0
- Etot = -20.9731 EKtot = 26.6350 EPtot = -47.6080
- BOND = 8.4585 ANGLE = 21.6539 DIHED = 35.6172
- 1-4 NB = 5.2116 1-4 EEL = 285.9794 VDWAALS = 2.4370
- EELEC = -406.9655 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.707376 -0.459813 -0.419323
- | RE_POSITION Moving by -0.613916 -2.008481 -0.069754
- | RE_POSITION Moving by -2.565395 -0.290046 0.987301
- | RE_POSITION Moving by -2.143598 0.952667 1.199039
- | RE_POSITION Moving by 0.989927 1.690690 -1.328534
- NSTEP = 980000 TIME(PS) = 1960.000 TEMP(K) = 275.69 PRESS = 0.0
- Etot = -20.1270 EKtot = 24.3795 EPtot = -44.5065
- BOND = 10.2171 ANGLE = 20.9860 DIHED = 30.7585
- 1-4 NB = 8.0690 1-4 EEL = 277.3916 VDWAALS = 5.1936
- EELEC = -397.1222 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by 0.196626 -0.370797 -2.374497
- | RE_POSITION Moving by -1.321862 0.021653 -1.114227
- | RE_POSITION Moving by 1.170589 -1.460723 -1.251965
- | RE_POSITION Moving by 0.545904 2.743357 -2.325227
- | RE_POSITION Moving by 1.071293 3.428705 -1.548173
- NSTEP = 985000 TIME(PS) = 1970.000 TEMP(K) = 288.84 PRESS = 0.0
- Etot = -21.3870 EKtot = 25.5418 EPtot = -46.9288
- BOND = 11.4827 ANGLE = 26.1692 DIHED = 27.2776
- 1-4 NB = 4.9131 1-4 EEL = 279.7278 VDWAALS = 2.3946
- EELEC = -398.8938 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.388690 -0.369286 -2.452683
- | RE_POSITION Moving by 0.423864 3.047579 -0.184537
- | RE_POSITION Moving by 2.373495 -0.508207 -1.036586
- | RE_POSITION Moving by 1.783681 0.327601 0.642588
- | RE_POSITION Moving by 1.116133 -0.107005 1.322638
- NSTEP = 990000 TIME(PS) = 1980.000 TEMP(K) = 214.03 PRESS = 0.0
- Etot = -31.6369 EKtot = 18.9266 EPtot = -50.5636
- BOND = 5.6067 ANGLE = 18.0615 DIHED = 33.2130
- 1-4 NB = 4.3091 1-4 EEL = 280.6329 VDWAALS = 3.5430
- EELEC = -395.9297 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.300148 -0.653401 -1.810054
- | RE_POSITION Moving by -0.055290 0.865032 0.797542
- | RE_POSITION Moving by 0.394898 -0.550445 0.686804
- | RE_POSITION Moving by 0.003499 0.500928 0.741822
- | RE_POSITION Moving by 0.223362 2.949150 2.833520
- NSTEP = 995000 TIME(PS) = 1990.000 TEMP(K) = 320.62 PRESS = 0.0
- Etot = -20.1663 EKtot = 28.3528 EPtot = -48.5191
- BOND = 5.5183 ANGLE = 21.4017 DIHED = 29.9749
- 1-4 NB = 6.1885 1-4 EEL = 278.7796 VDWAALS = 5.2219
- EELEC = -395.6040 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- | RE_POSITION Moving by -0.600380 0.131040 2.627707
- | RE_POSITION Moving by 0.870495 -0.305644 0.570313
- | RE_POSITION Moving by 1.068554 -1.782694 -2.397648
- | RE_POSITION Moving by 1.536335 1.142371 1.370224
- | RE_POSITION Moving by 1.227765 0.243188 0.191658
- NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 325.54 PRESS = 0.0
- Etot = -21.8427 EKtot = 28.7873 EPtot = -50.6300
- BOND = 13.5455 ANGLE = 17.1556 DIHED = 29.9205
- 1-4 NB = 4.2303 1-4 EEL = 274.7462 VDWAALS = 1.0133
- EELEC = -391.2414 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) = 305.01 PRESS = 0.0
- Etot = -22.4708 EKtot = 26.9717 EPtot = -49.4425
- BOND = 7.4365 ANGLE = 20.2396 DIHED = 29.0516
- 1-4 NB = 6.2291 1-4 EEL = 282.0975 VDWAALS = 3.3393
- EELEC = -397.8362 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) = 46.06 PRESS = 0.0
- Etot = 6.0295 EKtot = 4.0727 EPtot = 4.3892
- BOND = 2.3776 ANGLE = 3.8917 DIHED = 3.2660
- 1-4 NB = 1.3198 1-4 EEL = 4.4426 VDWAALS = 3.0188
- EELEC = 6.1258 EHBOND = 0.0000 RESTRAINT = 0.0000
- ------------------------------------------------------------------------------
- --------------------------------------------------------------------------------
- 5. TIMINGS
- --------------------------------------------------------------------------------
- | Build the list 0.00 ( 0.76% of List )
- | Other 0.07 (99.24% of List )
- | List time 0.07 ( 0.13% of Nonbo)
- | Short_ene time 47.38 (98.64% of Direc)
- | Other 0.65 ( 1.36% of Direc)
- | Direct Ewald time 48.03 (94.34% 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 2.65 ( 5.20% of Ewald)
- | Ewald time 50.92 (99.32% of Nonbo)
- | IPS excludes 0.04 ( 0.09% of Nonbo)
- | Other 0.23 ( 0.46% of Nonbo)
- | Nonbond force 51.26 (64.41% of Force)
- | Bond/Angle/Dihedral 27.95 (35.11% of Force)
- | Other 0.38 ( 0.48% of Force)
- | Force time 79.59 (80.07% of Runmd)
- | Shake time 1.31 ( 1.32% of Runmd)
- | Verlet update time 18.22 (18.33% of Runmd)
- | Other 0.27 ( 0.28% of Runmd)
- | Runmd Time 99.40 (100.0% of Total)
- | Other 0.01 ( 0.01% of Total)
- | Total time 99.41 (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) = 99.40 Per Step(ms) = 0.10
- | ns/day = 1738.51 seconds/ns = 49.70
- | -----------------------------------------------------
- | Job began at 06:49:39.239 on 09/22/2020
- | Setup done at 06:49:39.249 on 09/22/2020
- | Run done at 06:51:18.644 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