1924 lines
190 KiB
Plaintext
1924 lines
190 KiB
Plaintext
main_MD> Reading input file
|
|
read_input> Process type: freezing
|
|
Read_input> Process caloric with a T-change of 25.000000000000000 [K] and a rate of 9.9999999999999992E+022 [K/ns]
|
|
read_input> Input for metadynamics has been read
|
|
read_input> Metadynamics has not been chosen.
|
|
read_input> Reading initial positions fromtoFreeze_29.xyz
|
|
read_input> Finish reading initial positions
|
|
read_input> Validating positions
|
|
read_input> Initializing random number generator
|
|
read_input> Checking program
|
|
read_rgl> START READING FILE ../pot.pot
|
|
read_rgl>> END READING FILE ../pot.pot
|
|
READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
|
|
READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
|
|
read_rgl> PARAMETERS SELECTION
|
|
FOR IMET1 :: Ag 4
|
|
ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
|
|
p :: 10.850000000000000 q :: 3.1800000000000002
|
|
ATOMIC RADIUS :: 1.4450000999999999
|
|
choice_pot> values:
|
|
frac = 0.12062503764379931 arete = 4.0870774781009569
|
|
choice_pot> mass is== 108.00000000000000 for elem1=
|
|
read_input> ntipo1 = 29 ntipo2 = 0
|
|
read_input> Finish reading input
|
|
main_MD> Allocating global variables
|
|
main_MD> Number of outputs that will be created: 1700
|
|
main_MD> Size of nv and nvoiz: 29 2900
|
|
main_MD> Size of nv and nvoiz: 29 2900
|
|
main_MD> Number of time-steps (npas) = 50000
|
|
main_MD> Number of CVs (num_cv) = 1
|
|
main_MD> Max allowed number of atoms = 2900
|
|
main_MD> Max number of atoms = 29
|
|
main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
|
|
main_MD> collvar_wanted = F
|
|
main_MD> INPUT AND POTENTIAL FILE READING IS DONE
|
|
main_MD> THERMALIZATION IS STARTING
|
|
init> -5.3177715855340792E-002 -2.5170412585248464E-002 0.10001584275203318 initial drift of cluster / NP1 for coalescence
|
|
init> 0.29419290824521421 0.36939621434221409 0.25884578420628962 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 3.6755845652436184E-003
|
|
preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
|
|
preparo> END t=0 TIME STEP
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.48959 -0.46191 1.62244
|
|
force_rgl> df(natom) 1.30701 -2.43522 -6.96555
|
|
preparo> THERMALIZATION PROCESS AT 1170.5138158761747
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -60.463227268006101 4.8703594864847943 -65.333586754490895 6.0176568762370937E-004
|
|
preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
|
|
main_MD> Time-loop is starting for freezing
|
|
main_MD> Now the computation of EXECUTION TIME starts
|
|
main_MD> Running from loop 1 to 34
|
|
FREEZING PROCESS: loop number 1 T-loop= 1147.0000000000000
|
|
main_MD> interactions number 1 at Temperature= 1147.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.20100 1.44736 -1.94410
|
|
force_rgl> df(natom) -1.56902 -0.96140 -0.32420
|
|
5.0000 -65.57100 -61.45238 4.11861 2.57168 -61.27559 1135.73687
|
|
10.0000 -65.27059 -60.58367 4.68691 2.65908 -60.45055 1163.80435
|
|
15.0000 -63.89442 -59.93838 3.95604 2.67412 -60.30867 1202.84274
|
|
20.0000 -65.89761 -61.32868 4.56893 2.66861 -60.36066 1192.89746
|
|
25.0000 -65.98594 -60.92708 5.05886 2.58232 -61.17512 1140.30306
|
|
30.0000 -65.75217 -60.93914 4.81303 2.58120 -61.18568 1174.56867
|
|
35.0000 -65.66699 -61.30267 4.36432 2.48605 -62.08382 1017.96134
|
|
40.0000 -64.97839 -61.36540 3.61299 2.55754 -61.40903 1115.97720
|
|
45.0000 -64.73399 -59.69814 5.03585 2.66041 -60.43801 1223.47577
|
|
50.0000 -64.79985 -59.62335 5.17649 2.69668 -60.09565 1255.73862
|
|
55.0000 -66.18571 -61.01367 5.17204 2.67668 -60.28449 1214.64980
|
|
60.0000 -66.15131 -60.75841 5.39289 2.67963 -60.25663 1218.92829
|
|
65.0000 -65.39547 -61.98223 3.41324 2.55039 -61.47651 1113.50537
|
|
70.0000 -66.18085 -60.87844 5.30241 2.55362 -61.44606 1087.52197
|
|
75.0000 -64.07797 -60.03662 4.04135 2.69912 -60.07265 1234.44491
|
|
80.0000 -64.54415 -59.83405 4.71010 2.75262 -59.56770 1259.43932
|
|
85.0000 -64.37064 -60.36077 4.00987 2.73074 -59.77415 1221.88979
|
|
90.0000 -65.56332 -60.15931 5.40401 2.69978 -60.06647 1297.44552
|
|
95.0000 -64.53559 -60.97276 3.56283 2.72125 -59.86374 1290.51409
|
|
100.0000 -63.50671 -58.90920 4.59751 2.68576 -60.19873 1199.89466
|
|
105.0000 -63.77895 -59.09224 4.68671 2.75540 -59.54145 1221.03221
|
|
110.0000 -64.53628 -59.77114 4.76515 2.81498 -58.97905 1363.95298
|
|
115.0000 -64.85351 -60.92564 3.92787 2.69990 -60.06532 1236.43057
|
|
120.0000 -65.59822 -63.16562 2.43261 2.49766 -61.97422 1051.86958
|
|
125.0000 -65.61914 -62.33743 3.28171 2.35441 -63.32644 963.90960
|
|
130.0000 -65.67875 -59.14327 6.53547 2.66624 -60.38305 1208.99221
|
|
135.0000 -65.04728 -60.50800 4.53928 2.64099 -60.62136 1245.26095
|
|
140.0000 -65.79343 -60.78036 5.01308 2.68090 -60.24464 1324.36580
|
|
145.0000 -65.58764 -61.61040 3.97725 2.55682 -61.41586 1106.36115
|
|
150.0000 -67.12897 -62.84471 4.28426 2.47368 -62.20063 1078.10065
|
|
155.0000 -64.34231 -60.69082 3.65149 2.51084 -61.84987 1081.84334
|
|
160.0000 -65.80780 -62.11476 3.69304 2.61610 -60.85626 1168.15127
|
|
165.0000 -65.58112 -60.56335 5.01777 2.61686 -60.84909 1239.38012
|
|
170.0000 -63.76205 -59.72205 4.04000 2.70268 -60.03909 1272.32710
|
|
175.0000 -63.92018 -59.67493 4.24524 2.74292 -59.65919 1294.32355
|
|
180.0000 -64.56479 -58.29540 6.26940 2.85475 -58.60363 1398.43996
|
|
185.0000 -64.74844 -60.55670 4.19174 2.75655 -59.53061 1310.33929
|
|
190.0000 -66.17533 -61.38644 4.78889 2.57771 -61.21867 1224.41831
|
|
195.0000 -66.88645 -61.82760 5.05885 2.50498 -61.90513 1117.23463
|
|
200.0000 -67.04771 -62.59929 4.44842 2.48643 -62.08024 1028.94823
|
|
205.0000 -66.81891 -62.33809 4.48082 2.49811 -61.97004 1090.20651
|
|
210.0000 -65.80896 -62.74099 3.06796 2.44698 -62.45266 1015.29912
|
|
215.0000 -66.95502 -62.00321 4.95181 2.50257 -61.92790 1033.56849
|
|
220.0000 -65.51385 -61.30734 4.20651 2.45697 -62.35831 978.04521
|
|
225.0000 -65.84067 -61.84107 3.99960 2.53072 -61.66219 1112.87637
|
|
230.0000 -66.07463 -61.49712 4.57750 2.53654 -61.60730 1091.14807
|
|
235.0000 -64.65061 -60.14461 4.50599 2.58177 -61.18032 1091.02653
|
|
240.0000 -65.06449 -60.92731 4.13718 2.59502 -61.05531 1208.09143
|
|
245.0000 -64.87528 -59.66955 5.20573 2.68255 -60.22904 1302.04061
|
|
250.0000 -64.44452 -60.34318 4.10135 2.73576 -59.72679 1336.75043
|
|
FREEZING PROCESS: loop number 2 T-loop= 1122.0000000000000
|
|
main_MD> interactions number 2 at Temperature= 1122.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.89343 -0.60240 3.08017
|
|
force_rgl> df(natom) -1.82254 -1.70650 -1.22009
|
|
255.0000 -65.24865 -60.95663 4.29202 2.67876 -60.26486 1188.70525
|
|
260.0000 -65.98768 -62.26709 3.72059 2.56584 -61.33066 1127.03828
|
|
265.0000 -66.90666 -61.91708 4.98958 2.47756 -62.16399 1007.00243
|
|
270.0000 -65.60326 -60.67042 4.93285 2.56169 -61.36983 1178.74548
|
|
275.0000 -66.88005 -61.98643 4.89362 2.56734 -61.31652 1155.81575
|
|
280.0000 -65.68299 -61.32155 4.36144 2.62488 -60.77343 1195.11680
|
|
285.0000 -66.35575 -61.87111 4.48464 2.60768 -60.93574 1188.73550
|
|
290.0000 -66.71952 -61.34243 5.37709 2.53496 -61.62219 1092.27183
|
|
295.0000 -64.30281 -60.63923 3.66358 2.58576 -61.14264 1192.75642
|
|
300.0000 -66.74887 -62.00135 4.74751 2.48016 -62.13943 1084.39941
|
|
305.0000 -65.45403 -61.77328 3.68074 2.43668 -62.54987 1047.89538
|
|
310.0000 -66.53765 -62.17492 4.36273 2.49529 -61.99664 1067.16486
|
|
315.0000 -65.83083 -62.16085 3.66999 2.54457 -61.53146 1114.07295
|
|
320.0000 -66.02669 -61.49384 4.53285 2.48562 -62.08790 1049.98879
|
|
325.0000 -67.16727 -61.78274 5.38452 2.48554 -62.08863 1081.22185
|
|
330.0000 -65.10702 -61.89751 3.20951 2.51975 -61.76580 1070.27992
|
|
335.0000 -64.76651 -61.37035 3.39616 2.58439 -61.15558 1111.83423
|
|
340.0000 -66.87204 -62.74314 4.12889 2.55805 -61.40426 1135.68905
|
|
345.0000 -66.03519 -62.18962 3.84557 2.40843 -62.81651 998.60578
|
|
350.0000 -65.16019 -60.86039 4.29981 2.53790 -61.59441 1114.90098
|
|
355.0000 -65.10047 -61.33351 3.76696 2.59232 -61.08079 1127.86457
|
|
360.0000 -64.11250 -59.30569 4.80680 2.70738 -59.99465 1253.93095
|
|
365.0000 -65.45584 -59.88535 5.57049 2.72457 -59.83247 1309.11975
|
|
370.0000 -65.37996 -62.21871 3.16125 2.51017 -61.85620 1086.76863
|
|
375.0000 -66.14506 -61.09961 5.04545 2.48614 -62.08301 1093.18731
|
|
380.0000 -63.99217 -59.32975 4.66242 2.73148 -59.76723 1269.01528
|
|
385.0000 -63.71856 -58.16922 5.54934 2.83583 -58.78225 1380.94993
|
|
390.0000 -65.16560 -61.18971 3.97589 2.69138 -60.14575 1213.15113
|
|
395.0000 -65.36433 -61.05719 4.30714 2.59589 -61.04709 1104.02935
|
|
400.0000 -64.80434 -60.83975 3.96459 2.60977 -60.91608 1157.31720
|
|
405.0000 -65.17713 -61.91352 3.26361 2.60094 -60.99940 1226.36476
|
|
410.0000 -65.19961 -61.64100 3.55861 2.48460 -62.09749 1070.18978
|
|
415.0000 -64.64712 -60.67773 3.96938 2.54152 -61.56023 1060.24217
|
|
420.0000 -65.64422 -61.86521 3.77901 2.59787 -61.02835 1129.00578
|
|
425.0000 -65.01602 -60.14764 4.86839 2.53534 -61.61862 1057.35972
|
|
430.0000 -64.13823 -59.32624 4.81199 2.81052 -59.02117 1334.06534
|
|
435.0000 -64.23924 -58.56859 5.67066 2.74075 -59.67966 1377.65450
|
|
440.0000 -65.32116 -60.67924 4.64192 2.80889 -59.03651 1440.33357
|
|
445.0000 -66.16576 -62.55351 3.61225 2.53129 -61.65686 1096.26417
|
|
450.0000 -67.76590 -63.35873 4.40717 2.38324 -63.05425 967.88557
|
|
455.0000 -66.92489 -63.18753 3.73736 2.38128 -63.07276 973.90764
|
|
460.0000 -65.93127 -62.29967 3.63160 2.43317 -62.58304 1019.15211
|
|
465.0000 -65.46306 -61.58054 3.88252 2.51168 -61.84191 1092.09303
|
|
470.0000 -65.01915 -61.40873 3.61042 2.58619 -61.13862 1125.42538
|
|
475.0000 -65.71480 -60.83149 4.88331 2.65831 -60.45785 1199.62721
|
|
480.0000 -66.92750 -62.65742 4.27008 2.56107 -61.37576 1200.86144
|
|
485.0000 -65.84354 -62.58955 3.25399 2.40345 -62.86348 1030.23503
|
|
490.0000 -65.15435 -62.18902 2.96533 2.46634 -62.26994 1040.20201
|
|
495.0000 -65.38260 -61.78019 3.60241 2.54603 -61.51769 1104.76691
|
|
500.0000 -65.89896 -61.82001 4.07894 2.51135 -61.84507 1065.71469
|
|
FREEZING PROCESS: loop number 3 T-loop= 1097.0000000000000
|
|
main_MD> interactions number 3 at Temperature= 1097.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.72513 -1.27311 2.00042
|
|
force_rgl> df(natom) 1.42865 0.19956 1.23443
|
|
505.0000 -66.37691 -62.04019 4.33672 2.43400 -62.57515 1017.07051
|
|
510.0000 -65.52697 -61.18597 4.34100 2.52232 -61.74154 1073.39818
|
|
515.0000 -65.38665 -61.33287 4.05378 2.55006 -61.47963 1093.24596
|
|
520.0000 -67.38745 -63.33615 4.05129 2.51053 -61.85278 1061.79914
|
|
525.0000 -66.15714 -62.50743 3.64971 2.46840 -62.25045 1051.77222
|
|
530.0000 -65.85481 -62.05756 3.79725 2.45309 -62.39500 1041.08028
|
|
535.0000 -66.93062 -63.42825 3.50237 2.47158 -62.22046 1051.43830
|
|
540.0000 -66.58091 -63.03333 3.54758 2.40409 -62.85746 978.81459
|
|
545.0000 -66.30195 -62.26809 4.03387 2.41612 -62.74393 1012.84308
|
|
550.0000 -67.25522 -62.56379 4.69142 2.51300 -61.82947 1091.09732
|
|
555.0000 -66.41738 -62.49746 3.91992 2.53843 -61.58944 1133.09076
|
|
560.0000 -65.92331 -61.69437 4.22894 2.51437 -61.81652 1057.68231
|
|
565.0000 -67.60606 -63.88354 3.72252 2.32143 -63.63767 915.15510
|
|
570.0000 -65.40349 -61.71313 3.69036 2.46679 -62.26561 1038.90046
|
|
575.0000 -66.03512 -61.50942 4.52569 2.50741 -61.88220 1035.48185
|
|
580.0000 -64.76877 -61.58379 3.18499 2.56510 -61.33767 1066.96196
|
|
585.0000 -66.15790 -62.23536 3.92254 2.50087 -61.94400 1060.38786
|
|
590.0000 -67.24968 -64.36438 2.88530 2.30860 -63.75881 858.29423
|
|
595.0000 -65.82857 -62.19590 3.63267 2.44303 -62.48996 1039.18041
|
|
600.0000 -65.71022 -62.92543 2.78479 2.45797 -62.34888 1069.32142
|
|
605.0000 -66.05201 -62.38300 3.66900 2.45597 -62.36779 1052.40660
|
|
610.0000 -64.62401 -59.91526 4.70875 2.64564 -60.57750 1179.88481
|
|
615.0000 -65.51455 -60.53685 4.97771 2.78063 -59.30324 1335.20284
|
|
620.0000 -65.49174 -59.76950 5.72225 2.72604 -59.81852 1277.27767
|
|
625.0000 -65.76723 -59.77809 5.98914 2.66368 -60.40722 1187.10033
|
|
630.0000 -64.69030 -59.61686 5.07345 2.78906 -59.22370 1306.68211
|
|
635.0000 -65.60673 -61.87129 3.73545 2.60850 -60.92800 1110.43811
|
|
640.0000 -65.65622 -62.04536 3.61085 2.51156 -61.84310 1019.36491
|
|
645.0000 -64.46896 -60.98568 3.48328 2.52306 -61.73448 1100.92995
|
|
650.0000 -65.90973 -61.90433 4.00540 2.53299 -61.64074 1057.68199
|
|
655.0000 -66.14651 -62.95068 3.19583 2.44386 -62.48209 1032.91325
|
|
660.0000 -66.73721 -62.16716 4.57005 2.47355 -62.20185 1039.29130
|
|
665.0000 -66.13675 -61.47077 4.66598 2.53765 -61.59682 1122.22870
|
|
670.0000 -65.23046 -61.67332 3.55714 2.56265 -61.36077 1093.86176
|
|
675.0000 -66.45725 -61.74977 4.70749 2.52787 -61.68914 1120.96188
|
|
680.0000 -65.44487 -60.06352 5.38135 2.61965 -60.82279 1230.33041
|
|
685.0000 -65.12374 -61.30952 3.81423 2.65670 -60.47303 1180.97271
|
|
690.0000 -65.82114 -61.91547 3.90567 2.51401 -61.81992 1103.48910
|
|
695.0000 -66.54360 -61.45672 5.08688 2.41145 -62.78800 1014.02694
|
|
700.0000 -65.41141 -60.75252 4.65890 2.54001 -61.57448 1082.05553
|
|
705.0000 -65.63570 -61.31124 4.32446 2.60952 -60.91840 1174.97473
|
|
710.0000 -65.53637 -60.76904 4.76733 2.62760 -60.74770 1240.56188
|
|
715.0000 -66.30847 -61.69995 4.60852 2.54836 -61.49572 1107.30081
|
|
720.0000 -65.74704 -61.58314 4.16391 2.46218 -62.30921 1071.71541
|
|
725.0000 -66.18880 -61.15221 5.03658 2.56565 -61.33249 1074.38989
|
|
730.0000 -65.06001 -59.84341 5.21659 2.60375 -60.97286 1192.19150
|
|
735.0000 -64.07732 -59.02774 5.04957 2.72176 -59.85895 1259.33058
|
|
740.0000 -63.73509 -58.54645 5.18864 2.87050 -58.45494 1447.03982
|
|
745.0000 -64.56120 -60.55054 4.01067 2.79118 -59.20373 1276.16996
|
|
750.0000 -64.86771 -60.58697 4.28074 2.69057 -60.15335 1235.12744
|
|
FREEZING PROCESS: loop number 4 T-loop= 1072.0000000000000
|
|
main_MD> interactions number 4 at Temperature= 1072.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.25501 -0.29628 -0.89003
|
|
force_rgl> df(natom) -0.07383 -0.92089 -8.50950
|
|
755.0000 -65.87835 -61.43241 4.44594 2.61251 -60.89021 1117.93973
|
|
760.0000 -66.67639 -62.56288 4.11350 2.52525 -61.71388 1090.05913
|
|
765.0000 -66.90974 -62.92647 3.98327 2.43162 -62.59760 1046.04078
|
|
770.0000 -65.08707 -61.98669 3.10038 2.46105 -62.31980 1042.02368
|
|
775.0000 -67.14041 -62.19766 4.94275 2.45173 -62.40783 973.35784
|
|
780.0000 -65.92925 -61.28270 4.64655 2.55290 -61.45280 1114.16477
|
|
785.0000 -66.36776 -61.70009 4.66768 2.55004 -61.47988 1102.64689
|
|
790.0000 -66.37945 -62.46351 3.91595 2.49601 -61.98979 1091.96151
|
|
795.0000 -66.60432 -62.75103 3.85329 2.46755 -62.25850 953.25261
|
|
800.0000 -65.48029 -61.86405 3.61624 2.47332 -62.20405 1016.68761
|
|
805.0000 -65.31697 -60.86829 4.44868 2.50920 -61.86536 1039.76809
|
|
810.0000 -65.88451 -61.38885 4.49567 2.56054 -61.38074 1090.84265
|
|
815.0000 -65.77200 -62.43203 3.33997 2.53373 -61.63384 1013.19443
|
|
820.0000 -65.48850 -61.74106 3.74744 2.55188 -61.46245 1074.96233
|
|
825.0000 -66.33908 -62.63938 3.69970 2.44348 -62.48563 1002.31617
|
|
830.0000 -66.11246 -62.01829 4.09417 2.44718 -62.45075 1065.35373
|
|
835.0000 -65.69107 -62.17101 3.52006 2.52330 -61.73220 1036.17157
|
|
840.0000 -65.47343 -61.99161 3.48182 2.60745 -60.93791 1168.21942
|
|
845.0000 -65.66787 -62.07093 3.59694 2.51003 -61.85753 1128.23230
|
|
850.0000 -66.23917 -62.24793 3.99124 2.43731 -62.54392 990.56274
|
|
855.0000 -66.00571 -62.15310 3.85260 2.53719 -61.60109 1080.22510
|
|
860.0000 -64.49983 -60.99172 3.50811 2.53264 -61.64411 1082.61594
|
|
865.0000 -65.49720 -61.32840 4.16880 2.56122 -61.37433 1168.76287
|
|
870.0000 -65.56767 -60.34361 5.22406 2.62622 -60.76081 1224.42762
|
|
875.0000 -66.91278 -62.95677 3.95601 2.55619 -61.42182 1118.16554
|
|
880.0000 -65.57719 -61.51021 4.06698 2.40773 -62.82316 1025.89791
|
|
885.0000 -66.29996 -62.39177 3.90819 2.46337 -62.29795 1067.21581
|
|
890.0000 -66.58080 -63.17365 3.40714 2.45760 -62.35242 1002.20197
|
|
895.0000 -67.57535 -63.10526 4.47010 2.34255 -63.43839 973.46382
|
|
900.0000 -66.74966 -61.83480 4.91485 2.41502 -62.75430 996.52994
|
|
905.0000 -66.09345 -61.25613 4.83732 2.53396 -61.63165 1153.66539
|
|
910.0000 -67.25972 -63.16253 4.09719 2.52555 -61.71099 1092.11886
|
|
915.0000 -66.12335 -61.96352 4.15983 2.38182 -63.06772 996.20536
|
|
920.0000 -66.88552 -63.41448 3.47105 2.40687 -62.83126 968.33321
|
|
925.0000 -66.68340 -63.38537 3.29803 2.38022 -63.08281 968.56610
|
|
930.0000 -66.41572 -62.76269 3.65303 2.36374 -63.23837 967.37276
|
|
935.0000 -66.87478 -63.27678 3.59801 2.41727 -62.73309 1011.42052
|
|
940.0000 -66.40307 -62.14299 4.26007 2.45983 -62.33136 1042.03901
|
|
945.0000 -65.67749 -61.11937 4.55812 2.50172 -61.93597 1104.15644
|
|
950.0000 -63.55220 -60.18923 3.36297 2.56865 -61.30417 1134.98389
|
|
955.0000 -65.68174 -61.56478 4.11697 2.57984 -61.19860 1113.29100
|
|
960.0000 -66.58716 -62.83083 3.75632 2.49851 -61.96624 1035.16929
|
|
965.0000 -66.20706 -62.24736 3.95970 2.39740 -62.92064 999.60348
|
|
970.0000 -65.15067 -61.09243 4.05824 2.54813 -61.49788 1091.38954
|
|
975.0000 -66.61773 -62.38667 4.23106 2.57684 -61.22685 1156.90179
|
|
980.0000 -66.84742 -62.98626 3.86117 2.45043 -62.42009 1014.97230
|
|
985.0000 -66.86685 -62.42178 4.44507 2.47937 -62.14693 1066.88094
|
|
990.0000 -65.96517 -62.26027 3.70491 2.52863 -61.68194 1125.79727
|
|
995.0000 -66.02731 -61.83866 4.18865 2.51750 -61.78703 1117.48476
|
|
1000.0000 -66.95659 -62.10602 4.85057 2.51549 -61.80594 1012.73903
|
|
FREEZING PROCESS: loop number 5 T-loop= 1047.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1047.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.26288 -0.28575 2.02941
|
|
force_rgl> df(natom) -2.44472 -0.37273 -0.44814
|
|
1005.0000 -65.87374 -62.23565 3.63809 2.47269 -62.20996 1043.12368
|
|
1010.0000 -66.48798 -62.99641 3.49157 2.38608 -63.02746 940.10774
|
|
1015.0000 -65.76410 -61.91294 3.85116 2.48190 -62.12302 1060.89826
|
|
1020.0000 -66.14770 -61.85209 4.29561 2.56377 -61.35023 1120.09156
|
|
1025.0000 -66.78536 -62.56030 4.22506 2.40530 -62.84603 994.65787
|
|
1030.0000 -65.67504 -61.43841 4.23663 2.39082 -62.98273 959.34468
|
|
1035.0000 -66.24353 -62.29950 3.94403 2.49666 -61.98371 1051.21274
|
|
1040.0000 -67.15431 -63.04783 4.10648 2.41148 -62.78768 1034.22725
|
|
1045.0000 -65.48842 -61.88143 3.60699 2.44637 -62.45839 975.93071
|
|
1050.0000 -66.52029 -62.11832 4.40197 2.45530 -62.37413 1038.90624
|
|
1055.0000 -66.58960 -62.69731 3.89229 2.40164 -62.88059 1043.14707
|
|
1060.0000 -67.24126 -63.51843 3.72283 2.34628 -63.40314 932.68017
|
|
1065.0000 -66.16031 -63.35504 2.80527 2.30706 -63.77339 894.63482
|
|
1070.0000 -65.82772 -62.49886 3.32887 2.39488 -62.94441 942.53910
|
|
1075.0000 -66.16193 -62.01691 4.14502 2.45440 -62.38259 1046.68384
|
|
1080.0000 -65.18674 -61.50840 3.67834 2.50881 -61.86898 1086.36155
|
|
1085.0000 -65.21275 -60.20266 5.01009 2.56121 -61.37445 1175.86843
|
|
1090.0000 -65.37029 -61.47903 3.89125 2.63695 -60.65948 1227.04847
|
|
1095.0000 -65.34403 -60.65924 4.68479 2.54813 -61.49785 1167.28912
|
|
1100.0000 -65.93524 -61.33168 4.60356 2.56322 -61.35544 1158.71801
|
|
1105.0000 -66.13149 -62.64593 3.48556 2.50491 -61.90579 1039.47699
|
|
1110.0000 -66.52383 -62.51900 4.00483 2.38426 -63.04463 959.45952
|
|
1115.0000 -65.63757 -61.92670 3.71087 2.38234 -63.06281 905.57905
|
|
1120.0000 -65.95411 -61.97822 3.97589 2.50719 -61.88427 1008.60435
|
|
1125.0000 -64.88628 -61.22250 3.66378 2.62157 -60.80469 1167.53516
|
|
1130.0000 -65.61167 -61.68893 3.92275 2.51179 -61.84086 1005.23384
|
|
1135.0000 -66.19606 -61.45801 4.73804 2.54930 -61.48686 1110.52910
|
|
1140.0000 -67.47281 -63.61882 3.85399 2.51856 -61.77695 1128.01868
|
|
1145.0000 -66.42120 -62.27105 4.15016 2.37949 -63.08966 980.22622
|
|
1150.0000 -65.77198 -62.14611 3.62586 2.47518 -62.18649 1035.12276
|
|
1155.0000 -65.60535 -62.16592 3.43943 2.45840 -62.34485 1014.28002
|
|
1160.0000 -66.26284 -61.45032 4.81252 2.48920 -62.05413 1113.39841
|
|
1165.0000 -64.65106 -60.35129 4.29977 2.60102 -60.99860 1113.16725
|
|
1170.0000 -65.36571 -61.89664 3.46907 2.59230 -61.08094 1146.95565
|
|
1175.0000 -65.93619 -62.00723 3.92896 2.50728 -61.88343 1087.29506
|
|
1180.0000 -67.85700 -62.07138 5.78561 2.47368 -62.20061 1065.31454
|
|
1185.0000 -66.01695 -61.73671 4.28025 2.52487 -61.71739 1062.14460
|
|
1190.0000 -65.93345 -61.17403 4.75942 2.51903 -61.77253 1025.48868
|
|
1195.0000 -65.74354 -62.30274 3.44080 2.47659 -62.17316 1044.18066
|
|
1200.0000 -66.66580 -62.70760 3.95820 2.46667 -62.26678 1028.02015
|
|
1205.0000 -65.49416 -61.78781 3.70635 2.47333 -62.20391 1034.52662
|
|
1210.0000 -64.93407 -60.82657 4.10750 2.57170 -61.27535 1156.79776
|
|
1215.0000 -65.69707 -60.82611 4.87095 2.64391 -60.59382 1245.52047
|
|
1220.0000 -65.89055 -61.27692 4.61363 2.69466 -60.11478 1271.85529
|
|
1225.0000 -65.84901 -61.15632 4.69269 2.55562 -61.42720 1092.37181
|
|
1230.0000 -67.10364 -63.02804 4.07560 2.49203 -62.02739 1057.14707
|
|
1235.0000 -66.44532 -62.97147 3.47385 2.41515 -62.75313 967.21548
|
|
1240.0000 -66.28505 -62.14757 4.13748 2.46883 -62.24643 1043.66963
|
|
1245.0000 -66.34049 -62.56027 3.78022 2.40321 -62.86579 939.00502
|
|
1250.0000 -67.05664 -64.19584 2.86080 2.37909 -63.09348 886.28029
|
|
FREEZING PROCESS: loop number 6 T-loop= 1022.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1022.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.47314 -0.96979 3.26438
|
|
force_rgl> df(natom) -0.12839 -1.20189 -1.31416
|
|
1255.0000 -66.03914 -62.41969 3.61946 2.36966 -63.18250 970.63283
|
|
1260.0000 -64.59321 -61.49758 3.09563 2.51168 -61.84194 1094.71989
|
|
1265.0000 -65.30749 -62.25442 3.05307 2.52709 -61.69648 1075.83073
|
|
1270.0000 -66.74925 -62.76537 3.98387 2.48917 -62.05436 1078.79321
|
|
1275.0000 -66.29691 -61.96153 4.33537 2.50580 -61.89747 1119.87811
|
|
1280.0000 -65.86814 -61.29603 4.57211 2.57320 -61.26124 1139.67816
|
|
1285.0000 -66.04964 -62.73089 3.31875 2.43119 -62.60165 1018.36681
|
|
1290.0000 -67.82084 -63.21236 4.60848 2.40677 -62.83219 958.27564
|
|
1295.0000 -65.80040 -61.99564 3.80476 2.44862 -62.43712 1069.29225
|
|
1300.0000 -66.25370 -62.60987 3.64383 2.46507 -62.28189 1011.38114
|
|
1305.0000 -66.07812 -62.65400 3.42412 2.44317 -62.48861 977.61511
|
|
1310.0000 -67.86029 -63.11926 4.74103 2.40593 -62.84012 983.27154
|
|
1315.0000 -67.55733 -63.53394 4.02339 2.37424 -63.13927 1005.25661
|
|
1320.0000 -66.88654 -63.00017 3.88636 2.40411 -62.85725 1071.12427
|
|
1325.0000 -66.65751 -61.41244 5.24506 2.40899 -62.81122 988.30960
|
|
1330.0000 -65.94266 -62.97932 2.96335 2.44025 -62.51616 987.08822
|
|
1335.0000 -65.43354 -61.32475 4.10878 2.43406 -62.57464 1014.38441
|
|
1340.0000 -66.98870 -62.92737 4.06134 2.42974 -62.61535 949.33626
|
|
1345.0000 -67.80730 -63.63514 4.17216 2.39885 -62.90699 966.75293
|
|
1350.0000 -67.80164 -63.62438 4.17726 2.35368 -63.33327 984.85148
|
|
1355.0000 -66.31198 -62.34715 3.96483 2.31156 -63.73088 897.35061
|
|
1360.0000 -66.39531 -61.17305 5.22227 2.47210 -62.21550 1087.25854
|
|
1365.0000 -66.08968 -62.24005 3.84963 2.49103 -62.03683 1078.62804
|
|
1370.0000 -66.22884 -63.39901 2.82982 2.42385 -62.67093 984.80648
|
|
1375.0000 -65.92038 -61.10539 4.81498 2.47821 -62.15782 987.94818
|
|
1380.0000 -66.05853 -61.76901 4.28952 2.64769 -60.55808 1208.04141
|
|
1385.0000 -66.54439 -62.49842 4.04597 2.52665 -61.70058 1097.95714
|
|
1390.0000 -65.66019 -62.60560 3.05459 2.47922 -62.14833 1073.56689
|
|
1395.0000 -66.14082 -62.90540 3.23541 2.48107 -62.13083 1009.47663
|
|
1400.0000 -66.37413 -62.62275 3.75138 2.41612 -62.74394 1007.44103
|
|
1405.0000 -66.35622 -62.19465 4.16157 2.47620 -62.17684 1055.34866
|
|
1410.0000 -67.24973 -63.49160 3.75813 2.40505 -62.84842 990.81871
|
|
1415.0000 -67.22852 -62.74791 4.48061 2.38979 -62.99247 991.65332
|
|
1420.0000 -66.40060 -62.51356 3.88704 2.47458 -62.19215 997.59289
|
|
1425.0000 -65.16349 -60.98519 4.17830 2.54917 -61.48803 1122.34602
|
|
1430.0000 -66.18705 -63.66455 2.52250 2.45044 -62.41995 1021.40868
|
|
1435.0000 -66.12702 -62.73736 3.38966 2.34693 -63.39700 944.16408
|
|
1440.0000 -66.42616 -62.53758 3.88858 2.45778 -62.35067 975.60507
|
|
1445.0000 -65.71014 -62.67595 3.03419 2.48356 -62.10732 1042.72620
|
|
1450.0000 -66.51096 -63.15383 3.35713 2.43139 -62.59978 986.71978
|
|
1455.0000 -65.67234 -62.71309 2.95925 2.40983 -62.80333 987.43009
|
|
1460.0000 -64.78518 -61.87999 2.90518 2.46059 -62.32418 1000.07536
|
|
1465.0000 -64.95011 -60.57189 4.37823 2.51489 -61.81164 1050.88636
|
|
1470.0000 -66.85511 -63.21936 3.63575 2.50338 -61.92031 1058.94501
|
|
1475.0000 -67.43512 -62.95869 4.47643 2.40365 -62.86164 1002.88513
|
|
1480.0000 -66.81223 -62.92213 3.89010 2.38679 -63.02080 1012.89414
|
|
1485.0000 -65.72721 -62.55007 3.17715 2.38397 -63.04735 998.65856
|
|
1490.0000 -67.18019 -63.57341 3.60677 2.41109 -62.79137 1006.21488
|
|
1495.0000 -66.18299 -63.20675 2.97624 2.38041 -63.08104 965.13236
|
|
1500.0000 -66.58675 -62.93474 3.65201 2.36083 -63.26584 925.13336
|
|
FREEZING PROCESS: loop number 7 T-loop= 997.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 997.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.26081 -1.38661 0.96558
|
|
force_rgl> df(natom) 4.89576 2.33814 1.28130
|
|
1505.0000 -66.26404 -62.43324 3.83080 2.38465 -63.04098 918.53470
|
|
1510.0000 -65.64234 -61.29157 4.35077 2.49192 -62.02840 1017.14176
|
|
1515.0000 -65.68009 -61.90299 3.77711 2.49900 -61.96159 1074.39076
|
|
1520.0000 -66.84413 -62.06726 4.77687 2.52586 -61.70807 1090.28001
|
|
1525.0000 -67.41748 -64.08500 3.33248 2.38431 -63.04422 929.68037
|
|
1530.0000 -66.73077 -63.99795 2.73282 2.32076 -63.64403 898.15602
|
|
1535.0000 -66.18611 -62.98031 3.20580 2.32010 -63.65024 908.42862
|
|
1540.0000 -67.53838 -63.13943 4.39894 2.27810 -64.04675 914.36507
|
|
1545.0000 -66.28114 -62.82219 3.45895 2.44996 -62.42448 1029.70848
|
|
1550.0000 -67.38529 -64.50469 2.88060 2.30216 -63.81961 928.86974
|
|
1555.0000 -67.54283 -64.62095 2.92187 2.28980 -63.93626 927.45904
|
|
1560.0000 -67.17610 -63.49877 3.67732 2.31533 -63.69533 903.08547
|
|
1565.0000 -67.61688 -63.24175 4.37513 2.35526 -63.31841 945.94973
|
|
1570.0000 -67.74938 -64.08670 3.66268 2.30862 -63.75867 920.83356
|
|
1575.0000 -65.87353 -62.48569 3.38784 2.40819 -62.81877 1013.16420
|
|
1580.0000 -65.49481 -62.14644 3.34837 2.47102 -62.22576 1061.00300
|
|
1585.0000 -67.48616 -63.50979 3.97637 2.42121 -62.69588 984.96048
|
|
1590.0000 -66.33914 -61.52770 4.81144 2.41492 -62.75522 1008.44252
|
|
1595.0000 -66.84646 -63.27672 3.56974 2.39959 -62.89995 1049.00431
|
|
1600.0000 -66.17624 -62.32167 3.85457 2.42183 -62.69000 993.45150
|
|
1605.0000 -65.74142 -61.93154 3.80989 2.51022 -61.85574 1035.94915
|
|
1610.0000 -64.28892 -60.85544 3.43348 2.55523 -61.43085 1074.17775
|
|
1615.0000 -65.62240 -61.51839 4.10402 2.63470 -60.68069 1128.82758
|
|
1620.0000 -67.16201 -62.89523 4.26678 2.44757 -62.44710 1015.16042
|
|
1625.0000 -66.71695 -62.96004 3.75691 2.37799 -63.10386 929.64683
|
|
1630.0000 -66.09517 -63.39731 2.69786 2.30761 -63.76812 884.68540
|
|
1635.0000 -67.32514 -64.37797 2.94717 2.29315 -63.90469 875.26126
|
|
1640.0000 -66.20601 -63.23896 2.96705 2.33762 -63.48491 854.02755
|
|
1645.0000 -66.22533 -62.23021 3.99512 2.39046 -62.98618 937.59836
|
|
1650.0000 -65.45056 -62.04841 3.40215 2.43066 -62.60672 994.27359
|
|
1655.0000 -66.64890 -62.96404 3.68487 2.42149 -62.69320 1024.32033
|
|
1660.0000 -67.24255 -63.66943 3.57312 2.34856 -63.38165 918.86135
|
|
1665.0000 -66.62092 -63.66597 2.95495 2.26484 -64.17189 850.80406
|
|
1670.0000 -66.80174 -63.86846 2.93327 2.30027 -63.83744 915.39208
|
|
1675.0000 -66.58144 -62.12889 4.45255 2.41171 -62.78555 960.91268
|
|
1680.0000 -66.81961 -62.86166 3.95795 2.38328 -63.05390 959.46022
|
|
1685.0000 -67.09068 -63.84057 3.25011 2.33959 -63.46631 926.64208
|
|
1690.0000 -66.98792 -63.07337 3.91456 2.29422 -63.89460 914.38158
|
|
1695.0000 -66.85384 -62.23511 4.61872 2.40491 -62.84975 1013.71751
|
|
1700.0000 -66.96054 -63.35899 3.60155 2.46555 -62.27732 1044.75022
|
|
1705.0000 -65.81618 -61.56051 4.25567 2.49543 -61.99532 1082.81966
|
|
1710.0000 -66.45519 -62.97115 3.48404 2.43101 -62.60335 1028.52336
|
|
1715.0000 -66.92519 -62.67619 4.24901 2.40999 -62.80182 989.76371
|
|
1720.0000 -66.46812 -62.80574 3.66239 2.45024 -62.42188 1048.19205
|
|
1725.0000 -66.43270 -62.55192 3.88077 2.42473 -62.66265 972.10809
|
|
1730.0000 -66.26600 -63.37428 2.89172 2.44725 -62.45010 1023.08905
|
|
1735.0000 -66.12323 -62.47538 3.64785 2.39808 -62.91419 993.58046
|
|
1740.0000 -66.28777 -62.12688 4.16089 2.49876 -61.96386 1029.52111
|
|
1745.0000 -66.20710 -62.50431 3.70279 2.45234 -62.40202 1020.63256
|
|
1750.0000 -66.42208 -62.69005 3.73203 2.40724 -62.82773 1009.06785
|
|
FREEZING PROCESS: loop number 8 T-loop= 972.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 972.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.78655 0.36846 -2.71895
|
|
force_rgl> df(natom) 2.98758 3.20948 -4.34319
|
|
1755.0000 -66.57802 -63.53270 3.04532 2.36738 -63.20398 923.69169
|
|
1760.0000 -66.85852 -63.87561 2.98290 2.28951 -63.93899 875.66301
|
|
1765.0000 -66.81821 -62.36515 4.45306 2.39552 -62.93841 953.42968
|
|
1770.0000 -66.75648 -62.87145 3.88503 2.44761 -62.44673 1047.55605
|
|
1775.0000 -68.04046 -64.30900 3.73146 2.28711 -63.96166 871.56136
|
|
1780.0000 -66.31419 -62.83831 3.47589 2.34102 -63.45279 946.62649
|
|
1785.0000 -66.94644 -63.65406 3.29238 2.38220 -63.06409 948.27769
|
|
1790.0000 -66.97909 -63.77052 3.20857 2.31589 -63.69005 893.95725
|
|
1795.0000 -66.87379 -63.17238 3.70141 2.33415 -63.51767 943.64373
|
|
1800.0000 -66.86258 -63.16653 3.69605 2.31980 -63.65314 961.31811
|
|
1805.0000 -67.63278 -64.01258 3.62021 2.37649 -63.11796 979.45815
|
|
1810.0000 -66.85643 -63.58839 3.26804 2.37016 -63.17779 970.03219
|
|
1815.0000 -67.08123 -63.22361 3.85762 2.33238 -63.53432 954.40886
|
|
1820.0000 -67.03039 -63.77804 3.25234 2.37531 -63.12911 995.29130
|
|
1825.0000 -67.33040 -63.89044 3.43996 2.31934 -63.65743 939.91997
|
|
1830.0000 -66.89969 -64.22794 2.67175 2.22500 -64.54794 845.02217
|
|
1835.0000 -66.82671 -63.29093 3.53578 2.30873 -63.75756 887.82981
|
|
1840.0000 -65.98184 -62.21205 3.76979 2.45587 -62.36875 1038.36924
|
|
1845.0000 -65.86291 -61.90145 3.96147 2.47650 -62.17402 1103.10305
|
|
1850.0000 -66.61488 -63.31633 3.29855 2.40572 -62.84212 975.08515
|
|
1855.0000 -67.26753 -63.16768 4.09986 2.38068 -63.07845 986.42531
|
|
1860.0000 -66.79168 -63.01558 3.77610 2.38167 -63.06911 1006.37646
|
|
1865.0000 -67.83641 -64.00486 3.83155 2.28567 -63.97528 914.04384
|
|
1870.0000 -68.11964 -63.97752 4.14213 2.26529 -64.16763 865.93855
|
|
1875.0000 -67.27797 -63.66640 3.61158 2.26610 -64.16003 870.23200
|
|
1880.0000 -65.93666 -62.28663 3.65004 2.37779 -63.10573 1015.92967
|
|
1885.0000 -67.07575 -62.83651 4.23923 2.52138 -61.75041 1102.23541
|
|
1890.0000 -67.30732 -63.17785 4.12948 2.45400 -62.38641 1042.09726
|
|
1895.0000 -65.57807 -61.87961 3.69846 2.42595 -62.65109 1015.11924
|
|
1900.0000 -66.53328 -62.79222 3.74106 2.46961 -62.23904 1006.18156
|
|
1905.0000 -66.60074 -62.46286 4.13788 2.44797 -62.44329 1036.44432
|
|
1910.0000 -65.71002 -61.95981 3.75020 2.50012 -61.95100 1067.31410
|
|
1915.0000 -66.84276 -62.80182 4.04094 2.51468 -61.81358 1102.16378
|
|
1920.0000 -67.30666 -64.06938 3.23729 2.33207 -63.53726 913.88458
|
|
1925.0000 -66.31873 -64.23866 2.08007 2.21257 -64.66528 805.42968
|
|
1930.0000 -66.70946 -62.53359 4.17587 2.36998 -63.17949 963.29881
|
|
1935.0000 -66.87858 -63.19074 3.68784 2.38523 -63.03550 969.36113
|
|
1940.0000 -66.37806 -63.25087 3.12720 2.41052 -62.79683 983.57177
|
|
1945.0000 -65.88666 -62.01585 3.87081 2.38705 -63.01830 966.91059
|
|
1950.0000 -66.71158 -62.62639 4.08519 2.36167 -63.25786 893.39786
|
|
1955.0000 -65.92917 -61.38968 4.53949 2.47804 -62.15944 1022.63789
|
|
1960.0000 -66.60405 -62.23382 4.37023 2.51474 -61.81304 1100.40345
|
|
1965.0000 -67.02755 -62.73698 4.29056 2.49021 -62.04455 1098.92738
|
|
1970.0000 -67.89146 -63.79814 4.09331 2.39350 -62.95749 977.38571
|
|
1975.0000 -65.68748 -62.55180 3.13568 2.33591 -63.50107 901.58702
|
|
1980.0000 -66.74326 -62.98816 3.75510 2.40124 -62.88438 983.43291
|
|
1985.0000 -67.23585 -63.40692 3.82893 2.44572 -62.46452 1029.58549
|
|
1990.0000 -66.69455 -63.71803 2.97652 2.35085 -63.36003 931.52335
|
|
1995.0000 -66.76772 -63.50259 3.26514 2.30256 -63.81582 875.39076
|
|
2000.0000 -68.06583 -64.95135 3.11448 2.29293 -63.90676 903.28653
|
|
FREEZING PROCESS: loop number 9 T-loop= 947.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 947.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.79396 -1.49219 3.20058
|
|
force_rgl> df(natom) -0.59897 -0.75474 3.63736
|
|
2005.0000 -67.37494 -64.48303 2.89192 2.18200 -64.95385 823.13285
|
|
2010.0000 -67.25111 -63.65085 3.60026 2.27843 -64.04364 910.29646
|
|
2015.0000 -67.01343 -63.41847 3.59496 2.26312 -64.18813 898.01401
|
|
2020.0000 -67.45110 -63.61411 3.83699 2.31107 -63.73550 921.98409
|
|
2025.0000 -66.61812 -63.05152 3.56660 2.35639 -63.30774 906.19447
|
|
2030.0000 -66.37822 -62.52703 3.85119 2.40573 -62.84200 1009.74729
|
|
2035.0000 -65.19600 -62.17465 3.02135 2.46064 -62.32370 1039.30506
|
|
2040.0000 -65.68404 -60.94702 4.73702 2.50573 -61.89810 1048.15873
|
|
2045.0000 -66.12618 -62.64272 3.48346 2.48191 -62.12296 1083.53015
|
|
2050.0000 -67.11586 -62.67386 4.44200 2.40006 -62.89555 977.04959
|
|
2055.0000 -66.81026 -63.36875 3.44151 2.27710 -64.05619 892.46347
|
|
2060.0000 -67.63657 -62.77170 4.86487 2.37301 -63.15082 953.93400
|
|
2065.0000 -66.08161 -61.71163 4.36999 2.44442 -62.47683 1042.69871
|
|
2070.0000 -65.29000 -62.34020 2.94979 2.52873 -61.68097 1113.70449
|
|
2075.0000 -66.98036 -62.61608 4.36428 2.45676 -62.36036 948.68074
|
|
2080.0000 -67.03756 -63.07758 3.95997 2.35314 -63.33841 906.91399
|
|
2085.0000 -65.98447 -62.12184 3.86263 2.49888 -61.96276 1065.71344
|
|
2090.0000 -66.45472 -62.81888 3.63584 2.42124 -62.69564 1042.61713
|
|
2095.0000 -66.98386 -63.19838 3.78548 2.38503 -63.03740 974.16843
|
|
2100.0000 -66.82465 -63.39755 3.42710 2.33075 -63.54977 941.00161
|
|
2105.0000 -66.21408 -62.91399 3.30009 2.40740 -62.82627 951.80038
|
|
2110.0000 -66.37348 -62.57778 3.79570 2.43013 -62.61166 1000.85267
|
|
2115.0000 -65.37711 -61.30852 4.06860 2.51126 -61.84592 1038.34567
|
|
2120.0000 -65.48420 -61.27509 4.20911 2.47577 -62.18084 1017.03331
|
|
2125.0000 -66.12311 -62.23003 3.89308 2.51277 -61.83166 1031.96279
|
|
2130.0000 -66.00054 -63.12676 2.87378 2.37100 -63.16985 978.83840
|
|
2135.0000 -66.54565 -63.09784 3.44781 2.39039 -62.98676 973.51988
|
|
2140.0000 -67.61467 -63.51227 4.10240 2.32247 -63.62795 931.20219
|
|
2145.0000 -66.72775 -63.46782 3.25993 2.32488 -63.60511 882.77507
|
|
2150.0000 -66.23262 -63.80790 2.42472 2.32361 -63.61712 894.48710
|
|
2155.0000 -67.06479 -64.40158 2.66320 2.30275 -63.81407 926.93593
|
|
2160.0000 -67.20030 -64.15186 3.04845 2.29951 -63.84466 915.10780
|
|
2165.0000 -67.19352 -64.40718 2.78634 2.25002 -64.31176 797.63164
|
|
2170.0000 -67.97328 -64.82317 3.15011 2.23880 -64.41766 865.23988
|
|
2175.0000 -67.16027 -63.68023 3.48004 2.27514 -64.07467 898.86862
|
|
2180.0000 -66.86981 -63.45742 3.41239 2.32339 -63.61924 932.87926
|
|
2185.0000 -65.98812 -61.64677 4.34135 2.41911 -62.71569 1007.31120
|
|
2190.0000 -66.68543 -63.03382 3.65160 2.41976 -62.70954 1068.37061
|
|
2195.0000 -66.12602 -62.95408 3.17195 2.34767 -63.39005 931.33530
|
|
2200.0000 -66.55655 -63.10119 3.45536 2.35673 -63.30452 924.80767
|
|
2205.0000 -68.11524 -64.64466 3.47057 2.27158 -64.10822 896.19880
|
|
2210.0000 -66.92412 -63.91636 3.00775 2.26491 -64.17122 860.93948
|
|
2215.0000 -66.71280 -62.22017 4.49262 2.41765 -62.72944 1021.70361
|
|
2220.0000 -67.15576 -63.76996 3.38580 2.34110 -63.45207 938.28973
|
|
2225.0000 -65.94547 -61.65756 4.28791 2.42949 -62.61771 1034.17667
|
|
2230.0000 -66.36113 -62.75003 3.61110 2.44745 -62.44822 986.64981
|
|
2235.0000 -67.03226 -63.47874 3.55352 2.37592 -63.12337 965.66428
|
|
2240.0000 -66.41648 -63.16597 3.25052 2.31473 -63.70097 921.91409
|
|
2245.0000 -66.52613 -62.82773 3.69839 2.40913 -62.80992 970.64078
|
|
2250.0000 -66.80657 -63.85602 2.95054 2.43199 -62.59414 974.96371
|
|
FREEZING PROCESS: loop number 10 T-loop= 922.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 922.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.92221 -8.13642 -7.85398
|
|
force_rgl> df(natom) 2.34743 -0.14532 0.84499
|
|
2255.0000 -66.74827 -63.62714 3.12112 2.29353 -63.90111 897.87367
|
|
2260.0000 -67.73005 -64.30825 3.42179 2.29999 -63.84005 891.75114
|
|
2265.0000 -67.38640 -63.96210 3.42429 2.23478 -64.45560 796.46610
|
|
2270.0000 -67.36853 -64.64006 2.72847 2.23400 -64.46294 794.46153
|
|
2275.0000 -68.24252 -64.93873 3.30379 2.25993 -64.21819 861.69637
|
|
2280.0000 -69.02479 -65.96169 3.06310 2.14388 -65.31368 764.77254
|
|
2285.0000 -67.68205 -63.38239 4.29966 2.15306 -65.22701 766.39679
|
|
2290.0000 -66.57906 -63.52988 3.04918 2.36933 -63.18557 927.62986
|
|
2295.0000 -67.83851 -63.29095 4.54756 2.31749 -63.67493 897.58685
|
|
2300.0000 -66.61533 -63.27232 3.34300 2.37522 -63.13000 913.19928
|
|
2305.0000 -66.06732 -62.31667 3.75065 2.43187 -62.59526 960.42166
|
|
2310.0000 -65.59757 -61.78248 3.81509 2.48807 -62.06477 1079.27194
|
|
2315.0000 -67.09587 -63.03689 4.05898 2.45688 -62.35917 1044.90848
|
|
2320.0000 -65.89421 -62.03982 3.85438 2.46375 -62.29434 1042.02395
|
|
2325.0000 -67.66884 -64.26646 3.40238 2.41423 -62.76179 977.47532
|
|
2330.0000 -66.20447 -62.72493 3.47953 2.34763 -63.39042 932.29330
|
|
2335.0000 -66.12311 -61.83384 4.28928 2.43237 -62.59058 1015.67058
|
|
2340.0000 -66.19334 -62.40607 3.78727 2.38456 -63.04186 976.44349
|
|
2345.0000 -67.49565 -64.24939 3.24626 2.34653 -63.40084 962.85867
|
|
2350.0000 -65.61039 -61.87880 3.73159 2.35263 -63.34324 889.48640
|
|
2355.0000 -65.92438 -62.17204 3.75234 2.51381 -61.82184 1080.61623
|
|
2360.0000 -66.60603 -62.97037 3.63565 2.38281 -63.05833 970.44937
|
|
2365.0000 -65.69480 -61.16886 4.52594 2.49557 -61.99399 1043.39299
|
|
2370.0000 -66.06691 -62.44147 3.62544 2.58756 -61.12566 1079.21313
|
|
2375.0000 -67.08346 -63.71622 3.36724 2.34274 -63.43655 872.72866
|
|
2380.0000 -67.80483 -64.65056 3.15427 2.27114 -64.11238 802.45948
|
|
2385.0000 -67.63160 -65.26743 2.36416 2.17575 -65.01282 775.31051
|
|
2390.0000 -66.75903 -62.54729 4.21174 2.30223 -63.81898 920.20310
|
|
2395.0000 -67.07117 -63.25413 3.81704 2.39208 -62.97085 955.82450
|
|
2400.0000 -66.76485 -63.90523 2.85962 2.29613 -63.87651 864.21435
|
|
2405.0000 -65.93322 -62.26834 3.66488 2.40752 -62.82513 960.10875
|
|
2410.0000 -66.33260 -62.18137 4.15123 2.43356 -62.57927 996.21533
|
|
2415.0000 -65.33813 -62.38513 2.95300 2.42007 -62.70665 957.63907
|
|
2420.0000 -67.09289 -62.95432 4.13857 2.40285 -62.86918 991.63075
|
|
2425.0000 -67.46003 -63.97282 3.48722 2.36771 -63.20084 967.41930
|
|
2430.0000 -66.94707 -63.19006 3.75701 2.29278 -63.90812 849.64548
|
|
2435.0000 -66.56322 -62.43090 4.13232 2.40078 -62.88876 922.24909
|
|
2440.0000 -67.11511 -63.11312 4.00199 2.40957 -62.80579 993.06600
|
|
2445.0000 -64.71741 -61.92164 2.79577 2.50109 -61.94185 1029.39668
|
|
2450.0000 -66.80289 -63.38393 3.41896 2.37127 -63.16725 898.22653
|
|
2455.0000 -66.38077 -63.10159 3.27918 2.45331 -62.39285 1059.04028
|
|
2460.0000 -67.71704 -63.37757 4.33947 2.34043 -63.45836 940.33404
|
|
2465.0000 -66.91396 -63.62901 3.28495 2.26684 -64.15299 880.52019
|
|
2470.0000 -67.50119 -64.23777 3.26342 2.31133 -63.73302 839.38800
|
|
2475.0000 -66.63616 -62.75627 3.87988 2.36720 -63.20566 966.36994
|
|
2480.0000 -67.76939 -64.27371 3.49568 2.32953 -63.56125 926.13039
|
|
2485.0000 -67.89445 -64.69410 3.20035 2.22552 -64.54302 835.75006
|
|
2490.0000 -66.91281 -63.49054 3.42227 2.26990 -64.12415 890.37944
|
|
2495.0000 -66.52373 -63.16984 3.35389 2.37202 -63.16018 999.72631
|
|
2500.0000 -66.16585 -63.00740 3.15846 2.30858 -63.75897 860.42930
|
|
FREEZING PROCESS: loop number 11 T-loop= 897.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 897.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.07982 -5.06912 -1.52262
|
|
force_rgl> df(natom) 3.76520 -1.13513 -0.53073
|
|
2505.0000 -67.21323 -63.92003 3.29320 2.35101 -63.35855 941.16290
|
|
2510.0000 -67.07331 -64.38336 2.68995 2.23532 -64.45055 828.34453
|
|
2515.0000 -67.10586 -63.99714 3.10873 2.32274 -63.62532 903.15097
|
|
2520.0000 -67.56942 -63.78063 3.78879 2.31552 -63.69347 899.33936
|
|
2525.0000 -66.41689 -62.12568 4.29121 2.43215 -62.59263 1011.81075
|
|
2530.0000 -67.32621 -64.15268 3.17353 2.35947 -63.27863 928.71445
|
|
2535.0000 -67.10679 -62.80191 4.30489 2.36280 -63.24725 914.54896
|
|
2540.0000 -66.36955 -63.42495 2.94460 2.37688 -63.11430 956.74913
|
|
2545.0000 -67.06597 -63.69890 3.36707 2.30555 -63.78761 870.66535
|
|
2550.0000 -66.68852 -63.32091 3.36761 2.32807 -63.57500 907.48925
|
|
2555.0000 -66.12121 -61.87722 4.24399 2.44976 -62.42635 1038.16404
|
|
2560.0000 -66.77656 -63.12714 3.64942 2.48106 -62.13096 1015.59898
|
|
2565.0000 -67.86038 -64.79403 3.06635 2.33237 -63.53448 874.86073
|
|
2570.0000 -67.16619 -63.98783 3.17836 2.27425 -64.08310 845.86215
|
|
2575.0000 -68.47532 -64.39506 4.08026 2.31857 -63.66475 915.25516
|
|
2580.0000 -67.15989 -63.51609 3.64380 2.28089 -64.02040 894.61923
|
|
2585.0000 -66.32476 -62.64246 3.68230 2.38411 -63.04605 982.14346
|
|
2590.0000 -66.02278 -61.50864 4.51414 2.46836 -62.25079 1017.26447
|
|
2595.0000 -66.39377 -62.88509 3.50868 2.52286 -61.73644 1146.35095
|
|
2600.0000 -66.93925 -62.59337 4.34588 2.34536 -63.41186 951.15472
|
|
2605.0000 -66.81246 -62.91816 3.89430 2.42186 -62.68975 992.11591
|
|
2610.0000 -66.04705 -62.71365 3.33340 2.37010 -63.17834 947.21088
|
|
2615.0000 -66.99779 -63.79319 3.20461 2.35059 -63.36245 931.42215
|
|
2620.0000 -67.43955 -63.81749 3.62206 2.32118 -63.64007 886.70891
|
|
2625.0000 -67.71091 -63.43678 4.27413 2.29888 -63.85054 912.86808
|
|
2630.0000 -67.37007 -64.22927 3.14080 2.26710 -64.15057 852.96714
|
|
2635.0000 -67.78442 -64.45504 3.32938 2.29393 -63.89725 875.49182
|
|
2640.0000 -68.40625 -65.65688 2.74937 2.14815 -65.27330 767.75413
|
|
2645.0000 -67.48252 -65.46605 2.01648 2.12105 -65.52911 729.20547
|
|
2650.0000 -66.78545 -63.93335 2.85210 2.24505 -64.35866 822.25747
|
|
2655.0000 -67.68551 -64.19743 3.48807 2.29042 -63.93041 846.24397
|
|
2660.0000 -67.62117 -64.67954 2.94163 2.23426 -64.46052 845.27170
|
|
2665.0000 -67.57913 -64.12466 3.45448 2.27075 -64.11608 887.84695
|
|
2670.0000 -68.24387 -65.44480 2.79906 2.19327 -64.84742 810.99211
|
|
2675.0000 -67.53592 -64.47928 3.05664 2.21405 -64.65130 806.74410
|
|
2680.0000 -67.06059 -64.08705 2.97354 2.25254 -64.28794 868.26865
|
|
2685.0000 -67.12884 -63.36490 3.76394 2.29332 -63.90308 881.69416
|
|
2690.0000 -66.97733 -62.07300 4.90433 2.48163 -62.12557 1027.48642
|
|
2695.0000 -66.10619 -62.45799 3.64819 2.48276 -62.11488 1110.65025
|
|
2700.0000 -67.52153 -63.94597 3.57556 2.30407 -63.80158 908.79095
|
|
2705.0000 -66.95241 -64.43369 2.51872 2.32112 -63.64064 916.63200
|
|
2710.0000 -66.86392 -64.65232 2.21160 2.30247 -63.81672 915.47798
|
|
2715.0000 -66.27637 -63.52865 2.74772 2.32705 -63.58469 925.69753
|
|
2720.0000 -66.86795 -63.19135 3.67660 2.34368 -63.42766 879.07785
|
|
2725.0000 -66.59552 -63.51570 3.07982 2.35402 -63.33014 908.52914
|
|
2730.0000 -67.73975 -64.17823 3.56152 2.25788 -64.23757 906.38331
|
|
2735.0000 -67.49094 -62.83786 4.65308 2.33641 -63.49630 959.26085
|
|
2740.0000 -65.99661 -62.32044 3.67617 2.43711 -62.54577 955.68295
|
|
2745.0000 -65.85143 -63.67247 2.17896 2.36076 -63.26643 855.00765
|
|
2750.0000 -68.04884 -65.30424 2.74461 2.24567 -64.35282 858.15608
|
|
FREEZING PROCESS: loop number 12 T-loop= 872.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 872.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.33801 2.40564 -1.19612
|
|
force_rgl> df(natom) 2.99248 0.49048 -1.94841
|
|
2755.0000 -67.90292 -64.87756 3.02536 2.15863 -65.17443 775.29468
|
|
2760.0000 -68.06315 -65.93875 2.12439 2.15060 -65.25018 770.28711
|
|
2765.0000 -67.40957 -64.48619 2.92338 2.20639 -64.72361 784.66657
|
|
2770.0000 -67.62264 -64.29284 3.32980 2.19331 -64.84708 777.33129
|
|
2775.0000 -67.92154 -64.83409 3.08744 2.27125 -64.11136 906.40875
|
|
2780.0000 -67.45616 -64.57607 2.88010 2.16475 -65.11662 747.33911
|
|
2785.0000 -67.00084 -63.69495 3.30589 2.29167 -63.91860 891.35806
|
|
2790.0000 -66.39367 -63.44655 2.94712 2.32106 -63.64125 876.48717
|
|
2795.0000 -66.89421 -63.52372 3.37050 2.28011 -64.02776 838.16053
|
|
2800.0000 -67.57356 -64.34363 3.22993 2.26689 -64.15256 867.14333
|
|
2805.0000 -66.51929 -63.72818 2.79111 2.26678 -64.15359 888.68778
|
|
2810.0000 -68.29768 -65.29761 3.00007 2.16742 -65.09140 782.88293
|
|
2815.0000 -68.47708 -65.05003 3.42705 2.17124 -65.05536 817.70449
|
|
2820.0000 -68.09216 -64.94760 3.14456 2.15797 -65.18064 774.45584
|
|
2825.0000 -68.37527 -65.52608 2.84919 2.12963 -65.44818 764.54755
|
|
2830.0000 -68.55244 -65.78257 2.76987 2.14944 -65.26116 764.04223
|
|
2835.0000 -68.50926 -65.16923 3.34003 2.10951 -65.63806 696.64857
|
|
2840.0000 -67.74124 -64.39278 3.34846 2.19024 -64.87603 780.00379
|
|
2845.0000 -67.33711 -64.01959 3.31752 2.22492 -64.54867 831.46009
|
|
2850.0000 -67.98527 -64.64755 3.33772 2.20875 -64.70134 808.43213
|
|
2855.0000 -66.16313 -62.83587 3.32726 2.31706 -63.67893 937.81441
|
|
2860.0000 -67.19847 -63.91120 3.28727 2.32641 -63.59068 915.46784
|
|
2865.0000 -67.04691 -63.36836 3.67855 2.35184 -63.35065 957.94363
|
|
2870.0000 -67.38016 -63.85672 3.52344 2.34839 -63.38324 947.54009
|
|
2875.0000 -67.25415 -63.18422 4.06993 2.34904 -63.37708 917.58794
|
|
2880.0000 -66.07276 -63.03858 3.03417 2.34857 -63.38157 890.34256
|
|
2885.0000 -66.07809 -62.38391 3.69418 2.38781 -63.01111 967.25763
|
|
2890.0000 -66.65021 -63.53347 3.11674 2.39599 -62.93392 973.81140
|
|
2895.0000 -66.11262 -63.33375 2.77886 2.31326 -63.71487 896.43207
|
|
2900.0000 -65.84580 -62.70210 3.14370 2.40681 -62.83176 932.14972
|
|
2905.0000 -67.15851 -63.75226 3.40625 2.34233 -63.44043 882.15472
|
|
2910.0000 -66.83468 -63.49462 3.34006 2.32910 -63.56532 895.24471
|
|
2915.0000 -67.75119 -65.08495 2.66624 2.25235 -64.28974 855.55409
|
|
2920.0000 -67.87647 -64.61979 3.25668 2.19550 -64.82636 820.80893
|
|
2925.0000 -68.12618 -64.90127 3.22491 2.19702 -64.81207 834.51230
|
|
2930.0000 -67.95386 -65.70052 2.25334 2.10385 -65.69152 705.51497
|
|
2935.0000 -68.07592 -65.35408 2.72185 2.15080 -65.24833 757.72483
|
|
2940.0000 -68.99105 -66.50152 2.48954 2.11629 -65.57406 728.41853
|
|
2945.0000 -68.29688 -65.36367 2.93321 2.04781 -66.22048 676.53062
|
|
2950.0000 -67.88612 -65.11467 2.77145 2.15548 -65.20418 760.65939
|
|
2955.0000 -68.12931 -65.26996 2.85936 2.11626 -65.57432 720.61996
|
|
2960.0000 -66.73802 -64.12843 2.60959 2.18220 -64.95197 772.41216
|
|
2965.0000 -68.40632 -65.70829 2.69802 2.15779 -65.18234 805.86609
|
|
2970.0000 -68.37773 -65.37762 3.00011 2.13130 -65.43238 762.33289
|
|
2975.0000 -67.12502 -64.95755 2.16748 2.15339 -65.22387 763.82288
|
|
2980.0000 -66.74320 -63.55162 3.19158 2.27336 -64.09143 862.87681
|
|
2985.0000 -67.36260 -64.61757 2.74503 2.27234 -64.10105 894.14125
|
|
2990.0000 -66.92352 -63.20767 3.71585 2.23733 -64.43152 825.25710
|
|
2995.0000 -67.23570 -63.87258 3.36312 2.28571 -63.97487 877.64882
|
|
3000.0000 -67.06424 -62.80371 4.26053 2.30211 -63.82012 878.73363
|
|
FREEZING PROCESS: loop number 13 T-loop= 847.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 847.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.34289 -2.21029 1.53659
|
|
force_rgl> df(natom) 0.83486 0.35443 -2.58901
|
|
3005.0000 -66.94916 -64.15067 2.79849 2.36835 -63.19488 949.34080
|
|
3010.0000 -68.23272 -65.30050 2.93221 2.28597 -63.97240 923.67825
|
|
3015.0000 -68.31225 -65.75341 2.55884 2.09163 -65.80684 682.48940
|
|
3020.0000 -68.11771 -65.90286 2.21485 2.10391 -65.69091 701.47254
|
|
3025.0000 -67.85492 -65.35860 2.49632 2.11977 -65.54125 741.71387
|
|
3030.0000 -67.58469 -64.46635 3.11834 2.18226 -64.95133 722.93570
|
|
3035.0000 -67.42080 -64.71185 2.70895 2.23578 -64.44622 817.25331
|
|
3040.0000 -67.19634 -63.81088 3.38546 2.29187 -63.91672 858.02277
|
|
3045.0000 -67.09806 -62.98075 4.11731 2.30100 -63.83059 926.33547
|
|
3050.0000 -67.28702 -64.05583 3.23118 2.28992 -63.93517 864.86285
|
|
3055.0000 -66.12287 -62.60581 3.51706 2.33608 -63.49939 857.30609
|
|
3060.0000 -65.39572 -62.90066 2.49506 2.46685 -62.26507 1020.54765
|
|
3065.0000 -66.38458 -62.65408 3.73050 2.44643 -62.45783 1037.01228
|
|
3070.0000 -66.65644 -63.24614 3.41030 2.38574 -63.03068 995.99587
|
|
3075.0000 -67.55039 -64.64021 2.91019 2.29645 -63.87347 915.41666
|
|
3080.0000 -67.09085 -62.87702 4.21383 2.32639 -63.59094 925.27121
|
|
3085.0000 -65.95336 -62.58166 3.37170 2.41074 -62.79474 938.24022
|
|
3090.0000 -66.74346 -63.39003 3.35343 2.37870 -63.09717 938.80847
|
|
3095.0000 -67.59315 -64.86205 2.73110 2.32588 -63.59568 905.49809
|
|
3100.0000 -66.64787 -63.63750 3.01038 2.27806 -64.04708 884.73552
|
|
3105.0000 -67.18026 -63.17205 4.00822 2.42724 -62.63898 1013.51824
|
|
3110.0000 -67.30985 -64.11900 3.19085 2.28080 -64.02126 846.19909
|
|
3115.0000 -67.44099 -63.70412 3.73687 2.29915 -63.84800 846.67144
|
|
3120.0000 -66.99605 -63.36052 3.63553 2.29254 -63.91044 889.69670
|
|
3125.0000 -66.91715 -63.95517 2.96198 2.37249 -63.15578 977.21663
|
|
3130.0000 -67.66779 -65.02124 2.64655 2.21854 -64.60891 814.12824
|
|
3135.0000 -68.10525 -65.01948 3.08578 2.17088 -65.05881 738.18675
|
|
3140.0000 -66.58462 -63.38496 3.19965 2.26025 -64.21519 814.58327
|
|
3145.0000 -67.91149 -64.73764 3.17385 2.34280 -63.43600 908.26841
|
|
3150.0000 -68.63218 -65.63385 2.99833 2.13899 -65.35981 731.70084
|
|
3155.0000 -67.44766 -64.52703 2.92063 2.21999 -64.59524 820.30634
|
|
3160.0000 -67.57524 -64.10216 3.47308 2.26798 -64.14221 856.52794
|
|
3165.0000 -67.84073 -64.91734 2.92340 2.23756 -64.42939 799.72008
|
|
3170.0000 -68.54237 -65.36486 3.17751 2.17687 -65.00223 748.45800
|
|
3175.0000 -66.79614 -64.20086 2.59528 2.24548 -64.35459 844.51632
|
|
3180.0000 -67.33180 -64.05065 3.28115 2.25941 -64.22317 876.39314
|
|
3185.0000 -67.47238 -65.07781 2.39457 2.22617 -64.53693 885.19795
|
|
3190.0000 -67.65843 -64.69413 2.96431 2.20012 -64.78281 857.87526
|
|
3195.0000 -67.15387 -64.56740 2.58647 2.25273 -64.28623 843.79970
|
|
3200.0000 -67.62097 -64.16944 3.45153 2.27335 -64.09156 822.17558
|
|
3205.0000 -66.73000 -63.50156 3.22844 2.28113 -64.01811 827.03427
|
|
3210.0000 -67.74754 -63.69734 4.05020 2.34584 -63.40735 927.36781
|
|
3215.0000 -67.13874 -63.97663 3.16211 2.30408 -63.80148 891.20519
|
|
3220.0000 -66.98180 -65.07149 1.91031 2.22386 -64.55871 808.61731
|
|
3225.0000 -69.00529 -65.26340 3.74189 2.18659 -64.91045 788.92000
|
|
3230.0000 -68.01564 -65.06041 2.95524 2.19977 -64.78608 742.12962
|
|
3235.0000 -67.57956 -63.75204 3.82752 2.23912 -64.41467 850.05064
|
|
3240.0000 -66.40922 -63.13434 3.27488 2.32527 -63.60149 900.12409
|
|
3245.0000 -67.22518 -64.08926 3.13593 2.34286 -63.43548 915.72336
|
|
3250.0000 -67.54270 -64.83659 2.70612 2.21577 -64.63508 843.26775
|
|
FREEZING PROCESS: loop number 14 T-loop= 822.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 822.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.75443 2.74486 3.62335
|
|
force_rgl> df(natom) 1.51803 -2.65399 1.35402
|
|
3255.0000 -67.62270 -64.67501 2.94769 2.15530 -65.20583 753.51304
|
|
3260.0000 -67.14891 -64.05878 3.09013 2.27182 -64.10596 900.22586
|
|
3265.0000 -67.94691 -65.03931 2.90760 2.21672 -64.62606 842.30994
|
|
3270.0000 -69.05079 -65.87417 3.17662 2.10280 -65.70140 716.47689
|
|
3275.0000 -68.41126 -65.43771 2.97355 2.12222 -65.51806 752.13726
|
|
3280.0000 -68.38581 -65.62208 2.76373 2.09423 -65.78228 705.77273
|
|
3285.0000 -68.87377 -65.54321 3.33056 2.14151 -65.33601 761.01256
|
|
3290.0000 -68.72920 -64.93793 3.79127 2.16355 -65.12793 757.53378
|
|
3295.0000 -67.65963 -64.18845 3.47118 2.28837 -63.94976 859.57752
|
|
3300.0000 -67.22412 -64.45882 2.76529 2.28107 -64.01868 819.71870
|
|
3305.0000 -65.87712 -62.81694 3.06018 2.35417 -63.32864 927.30472
|
|
3310.0000 -66.79164 -63.53922 3.25241 2.32591 -63.59542 911.62354
|
|
3315.0000 -67.12710 -64.71467 2.41242 2.29012 -63.93328 869.48636
|
|
3320.0000 -67.64917 -65.14962 2.49955 2.20205 -64.76452 729.93476
|
|
3325.0000 -67.75393 -65.16810 2.58583 2.14717 -65.28255 761.23250
|
|
3330.0000 -67.15795 -63.86620 3.29175 2.24483 -64.36073 844.28080
|
|
3335.0000 -66.62535 -64.02006 2.60529 2.30697 -63.77423 893.47082
|
|
3340.0000 -67.18728 -64.44515 2.74213 2.29329 -63.90329 833.92467
|
|
3345.0000 -68.31250 -64.33579 3.97671 2.20867 -64.70206 773.17889
|
|
3350.0000 -67.18649 -63.99263 3.19386 2.30694 -63.77446 936.45438
|
|
3355.0000 -67.52617 -64.18172 3.34445 2.24638 -64.34614 829.49875
|
|
3360.0000 -66.78094 -63.70106 3.07988 2.27616 -64.06502 872.93899
|
|
3365.0000 -67.48740 -64.03062 3.45678 2.30237 -63.81767 930.30246
|
|
3370.0000 -67.61638 -64.93825 2.67812 2.22047 -64.59072 808.37863
|
|
3375.0000 -67.44097 -64.98059 2.46038 2.18287 -64.94559 811.77506
|
|
3380.0000 -68.50516 -65.21413 3.29103 2.12548 -65.48729 743.95157
|
|
3385.0000 -66.98561 -63.81127 3.17434 2.27523 -64.07377 914.26359
|
|
3390.0000 -67.68964 -65.00462 2.68502 2.22007 -64.59448 833.65613
|
|
3395.0000 -67.43549 -64.60573 2.82976 2.20793 -64.70904 742.19645
|
|
3400.0000 -67.44395 -64.38072 3.06323 2.25596 -64.25569 798.08607
|
|
3405.0000 -68.50783 -65.74448 2.76336 2.15276 -65.22982 756.03869
|
|
3410.0000 -68.31369 -64.81952 3.49418 2.12102 -65.52943 749.89258
|
|
3415.0000 -68.03273 -64.98395 3.04878 2.23412 -64.46189 837.51195
|
|
3420.0000 -68.43841 -65.77575 2.66266 2.19511 -64.83004 780.79899
|
|
3425.0000 -67.46880 -64.85831 2.61049 2.15151 -65.24162 778.72246
|
|
3430.0000 -67.36383 -64.42400 2.93983 2.20552 -64.73179 831.39670
|
|
3435.0000 -67.21911 -63.55578 3.66333 2.25758 -64.24045 878.20626
|
|
3440.0000 -67.50172 -64.98102 2.52070 2.26356 -64.18397 849.28095
|
|
3445.0000 -67.09387 -64.85154 2.24233 2.17213 -65.04699 776.77831
|
|
3450.0000 -68.08167 -65.76412 2.31755 2.14056 -65.34494 717.89767
|
|
3455.0000 -68.27273 -65.19206 3.08067 2.14933 -65.26224 750.96491
|
|
3460.0000 -67.68790 -64.68277 3.00513 2.16034 -65.15826 776.84588
|
|
3465.0000 -68.20945 -65.90595 2.30350 2.13395 -65.40736 802.78068
|
|
3470.0000 -67.48102 -64.53538 2.94564 2.15734 -65.18659 757.34481
|
|
3475.0000 -67.87018 -64.50021 3.36997 2.23072 -64.49392 799.70747
|
|
3480.0000 -67.47475 -64.03119 3.44356 2.20120 -64.77261 800.68200
|
|
3485.0000 -67.40176 -64.62169 2.78007 2.29484 -63.88872 936.67796
|
|
3490.0000 -67.36765 -65.07757 2.29008 2.15235 -65.23365 773.31033
|
|
3495.0000 -66.64640 -64.12157 2.52484 2.18289 -64.94541 788.66329
|
|
3500.0000 -68.02255 -64.65482 3.36773 2.18447 -64.93054 783.33811
|
|
FREEZING PROCESS: loop number 15 T-loop= 797.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 797.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.05064 -0.81166 0.21411
|
|
force_rgl> df(natom) 2.44030 0.28621 1.66743
|
|
3505.0000 -67.71468 -64.07703 3.63765 2.23721 -64.43270 808.81804
|
|
3510.0000 -67.75688 -63.92680 3.83008 2.27544 -64.07185 846.97824
|
|
3515.0000 -66.94643 -63.81282 3.13360 2.27665 -64.06044 859.14091
|
|
3520.0000 -67.97478 -65.09121 2.88357 2.20138 -64.77090 789.78402
|
|
3525.0000 -67.11640 -63.96335 3.15305 2.21369 -64.65468 824.28521
|
|
3530.0000 -68.29283 -64.99714 3.29569 2.20750 -64.71314 829.24664
|
|
3535.0000 -68.61761 -65.87745 2.74016 2.16903 -65.07622 769.10239
|
|
3540.0000 -66.98875 -64.74268 2.24606 2.16972 -65.06978 763.37836
|
|
3545.0000 -67.70095 -64.68261 3.01834 2.28704 -63.96235 837.91832
|
|
3550.0000 -68.24084 -64.67963 3.56120 2.18967 -64.88142 814.28377
|
|
3555.0000 -67.66618 -64.72535 2.94083 2.22182 -64.57800 838.97113
|
|
3560.0000 -67.95496 -65.04044 2.91452 2.21035 -64.68618 828.21259
|
|
3565.0000 -66.82963 -63.62042 3.20921 2.20867 -64.70205 822.08459
|
|
3570.0000 -66.90364 -63.17282 3.73082 2.29223 -63.91331 867.78465
|
|
3575.0000 -68.05044 -65.55697 2.49346 2.14252 -65.32643 735.56990
|
|
3580.0000 -69.43748 -66.19135 3.24613 2.05993 -66.10604 675.32637
|
|
3585.0000 -68.34396 -65.75634 2.58762 2.09468 -65.77808 713.62959
|
|
3590.0000 -68.42078 -65.81237 2.60842 2.10757 -65.65637 724.66432
|
|
3595.0000 -67.78941 -64.78916 3.00025 2.12077 -65.53176 749.02485
|
|
3600.0000 -67.58420 -64.53896 3.04523 2.25195 -64.29354 850.99566
|
|
3605.0000 -67.52432 -65.00276 2.52157 2.20966 -64.69270 779.23874
|
|
3610.0000 -67.27984 -63.77844 3.50140 2.22449 -64.55274 807.40335
|
|
3615.0000 -67.26009 -64.55220 2.70789 2.31776 -63.67234 906.92473
|
|
3620.0000 -67.69462 -64.92374 2.77088 2.19142 -64.86486 750.16224
|
|
3625.0000 -67.88504 -65.38133 2.50371 2.19473 -64.83369 781.56463
|
|
3630.0000 -68.02362 -65.32321 2.70041 2.07368 -65.97629 682.91887
|
|
3635.0000 -67.70039 -65.20921 2.49118 2.15759 -65.18426 778.97781
|
|
3640.0000 -68.46493 -65.52028 2.94465 2.15628 -65.19663 773.11284
|
|
3645.0000 -68.17767 -64.83034 3.34734 2.17102 -65.05743 772.66833
|
|
3650.0000 -68.77162 -65.89103 2.88059 2.14556 -65.29775 757.05923
|
|
3655.0000 -68.73313 -66.13033 2.60280 2.12561 -65.48606 746.49608
|
|
3660.0000 -68.08308 -64.70596 3.37712 2.18394 -64.93554 798.72760
|
|
3665.0000 -68.16209 -65.44346 2.71863 2.21565 -64.63616 843.64293
|
|
3670.0000 -67.81291 -65.36102 2.45189 2.13706 -65.37798 699.46657
|
|
3675.0000 -68.80514 -66.31809 2.48706 2.11763 -65.56142 719.81074
|
|
3680.0000 -67.96058 -65.51280 2.44778 2.05044 -66.19566 678.70642
|
|
3685.0000 -67.83311 -64.54376 3.28935 2.18077 -64.96543 784.55636
|
|
3690.0000 -67.25748 -64.83573 2.42175 2.19763 -64.80627 786.59051
|
|
3695.0000 -68.44354 -65.81129 2.63226 2.19366 -64.84373 787.98060
|
|
3700.0000 -69.11190 -66.07549 3.03641 2.08227 -65.89518 697.27451
|
|
3705.0000 -68.45635 -65.71327 2.74307 2.10084 -65.71987 737.04941
|
|
3710.0000 -68.03846 -64.40393 3.63454 2.18318 -64.94265 794.25136
|
|
3715.0000 -67.11065 -64.29215 2.81850 2.26913 -64.13141 856.18282
|
|
3720.0000 -67.22415 -64.27511 2.94904 2.24747 -64.33580 791.97250
|
|
3725.0000 -68.52511 -65.02373 3.50138 2.23649 -64.43945 860.98341
|
|
3730.0000 -67.54157 -64.08170 3.45987 2.23231 -64.47892 868.79352
|
|
3735.0000 -67.58236 -64.95483 2.62753 2.22195 -64.57670 817.72939
|
|
3740.0000 -66.93446 -64.12868 2.80578 2.27016 -64.12167 880.65903
|
|
3745.0000 -68.46953 -65.23442 3.23511 2.25423 -64.27208 850.08197
|
|
3750.0000 -67.89613 -65.14472 2.75141 2.18737 -64.90309 833.85950
|
|
FREEZING PROCESS: loop number 16 T-loop= 772.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 772.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.81114 -1.28305 -0.73668
|
|
force_rgl> df(natom) 1.74666 -2.44126 -1.45634
|
|
3755.0000 -68.69009 -65.87666 2.81343 2.10361 -65.69377 686.08990
|
|
3760.0000 -67.84614 -64.78196 3.06418 2.11383 -65.59729 680.64831
|
|
3765.0000 -67.62927 -64.76079 2.86848 2.21517 -64.64071 815.84766
|
|
3770.0000 -67.88672 -64.64791 3.23881 2.22267 -64.56991 889.00674
|
|
3775.0000 -68.02970 -65.00596 3.02374 2.14888 -65.26641 785.70314
|
|
3780.0000 -68.48241 -66.28453 2.19788 2.08355 -65.88313 722.79321
|
|
3785.0000 -68.00846 -65.78886 2.21960 2.05669 -66.13659 692.90848
|
|
3790.0000 -68.16417 -65.52266 2.64151 2.13133 -65.43214 777.75350
|
|
3795.0000 -69.31954 -65.66115 3.65838 2.09907 -65.73659 729.24132
|
|
3800.0000 -68.60877 -66.00237 2.60640 2.07287 -65.98390 737.12334
|
|
3805.0000 -68.85555 -66.12616 2.72939 2.09089 -65.81380 715.76159
|
|
3810.0000 -68.44632 -66.03365 2.41267 2.08909 -65.83082 706.48513
|
|
3815.0000 -67.84719 -64.57587 3.27131 2.15789 -65.18136 759.42047
|
|
3820.0000 -67.78910 -65.27459 2.51451 2.23128 -64.48870 822.02142
|
|
3825.0000 -69.10635 -66.23627 2.87008 2.09940 -65.73346 741.30118
|
|
3830.0000 -68.14295 -65.16472 2.97823 2.06828 -66.02724 694.90955
|
|
3835.0000 -68.40101 -65.51840 2.88261 2.17252 -65.04329 770.14750
|
|
3840.0000 -68.85759 -66.52010 2.33750 2.12809 -65.46268 734.18924
|
|
3845.0000 -68.70005 -66.52473 2.17532 2.01494 -66.53076 653.39118
|
|
3850.0000 -68.80547 -66.04825 2.75722 2.00892 -66.58752 654.61748
|
|
3855.0000 -68.69478 -65.60720 3.08757 2.12890 -65.45501 738.94562
|
|
3860.0000 -68.26618 -65.15223 3.11395 2.14731 -65.28123 785.70153
|
|
3865.0000 -67.75206 -65.31432 2.43774 2.16016 -65.15997 759.43332
|
|
3870.0000 -67.84378 -64.55809 3.28568 2.18487 -64.92668 775.10445
|
|
3875.0000 -67.48759 -64.77781 2.70978 2.23150 -64.48661 772.89957
|
|
3880.0000 -68.09307 -64.44537 3.64770 2.24422 -64.36654 863.09760
|
|
3885.0000 -67.24013 -63.74326 3.49687 2.30423 -63.80009 896.22974
|
|
3890.0000 -67.21275 -64.05347 3.15928 2.29562 -63.88133 854.52022
|
|
3895.0000 -67.48253 -64.85295 2.62957 2.23489 -64.45456 832.34458
|
|
3900.0000 -67.31338 -64.90711 2.40627 2.17334 -65.03556 734.44506
|
|
3905.0000 -67.98923 -64.85049 3.13874 2.20596 -64.72765 744.43103
|
|
3910.0000 -67.54521 -64.77148 2.77374 2.12887 -65.45529 713.49717
|
|
3915.0000 -67.50918 -64.08052 3.42866 2.24630 -64.34686 857.15526
|
|
3920.0000 -66.87018 -63.66405 3.20613 2.34338 -63.43053 930.61919
|
|
3925.0000 -67.15114 -64.10139 3.04975 2.27530 -64.07311 892.82618
|
|
3930.0000 -68.06676 -65.44885 2.61791 2.18823 -64.89503 774.96934
|
|
3935.0000 -68.27228 -65.49775 2.77453 2.08181 -65.89952 710.24598
|
|
3940.0000 -67.99744 -64.69596 3.30149 2.15439 -65.21445 736.67153
|
|
3945.0000 -67.62559 -64.52642 3.09916 2.23804 -64.42487 843.59333
|
|
3950.0000 -67.52485 -63.96147 3.56338 2.23663 -64.43818 851.37894
|
|
3955.0000 -67.77333 -64.84184 2.93150 2.21171 -64.67337 839.94610
|
|
3960.0000 -68.17262 -65.25237 2.92025 2.20271 -64.75836 813.12163
|
|
3965.0000 -68.65225 -66.23946 2.41279 2.09870 -65.74012 720.43839
|
|
3970.0000 -68.05436 -64.99151 3.06285 2.12492 -65.49264 725.61411
|
|
3975.0000 -67.11897 -64.85993 2.25904 2.21977 -64.59726 862.43288
|
|
3980.0000 -68.36413 -64.62914 3.73499 2.25646 -64.25096 848.05672
|
|
3985.0000 -67.52810 -64.53725 2.99085 2.20685 -64.71921 775.95107
|
|
3990.0000 -68.23440 -65.64216 2.59224 2.20294 -64.75619 821.82462
|
|
3995.0000 -68.62642 -65.61960 3.00682 2.11742 -65.56341 698.36183
|
|
4000.0000 -66.76031 -63.41240 3.34790 2.22544 -64.54375 821.35648
|
|
FREEZING PROCESS: loop number 17 T-loop= 747.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 747.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.57599 0.75708 3.80777
|
|
force_rgl> df(natom) -2.32971 3.65450 -5.93274
|
|
4005.0000 -67.27436 -63.94758 3.32678 2.25865 -64.23029 825.11346
|
|
4010.0000 -67.46541 -64.23206 3.23335 2.28645 -63.96792 882.64281
|
|
4015.0000 -68.11105 -64.62131 3.48974 2.19942 -64.78941 743.93232
|
|
4020.0000 -67.41530 -64.60907 2.80623 2.26340 -64.18546 881.34646
|
|
4025.0000 -68.67150 -65.31179 3.35971 2.17300 -65.03874 826.02434
|
|
4030.0000 -68.45232 -65.65184 2.80048 2.04534 -66.24381 666.19241
|
|
4035.0000 -68.20781 -65.19468 3.01313 2.12193 -65.52086 706.71856
|
|
4040.0000 -68.47130 -64.62807 3.84324 2.18776 -64.89948 798.30846
|
|
4045.0000 -68.41544 -65.49478 2.92066 2.13093 -65.43590 741.10449
|
|
4050.0000 -68.07997 -64.59439 3.48559 2.20081 -64.77622 840.31563
|
|
4055.0000 -68.83104 -65.99283 2.83821 2.18557 -64.92014 780.99370
|
|
4060.0000 -68.42064 -66.09543 2.32521 2.10797 -65.65256 710.74099
|
|
4065.0000 -67.90481 -65.62604 2.27878 2.07849 -65.93087 711.70748
|
|
4070.0000 -68.07043 -65.99706 2.07337 2.05943 -66.11079 646.98808
|
|
4075.0000 -68.79539 -65.54081 3.25458 2.10047 -65.72341 726.04373
|
|
4080.0000 -68.55093 -65.75494 2.79599 2.11972 -65.54168 757.06593
|
|
4085.0000 -68.47338 -65.73455 2.73883 2.07636 -65.95095 661.61954
|
|
4090.0000 -67.70024 -64.53538 3.16485 2.16414 -65.12238 790.39377
|
|
4095.0000 -68.23210 -64.67387 3.55823 2.22404 -64.55700 838.86459
|
|
4100.0000 -68.39993 -65.09871 3.30122 2.21508 -64.64152 842.01259
|
|
4105.0000 -67.90290 -64.58890 3.31400 2.16619 -65.10306 772.07600
|
|
4110.0000 -68.34781 -65.45318 2.89464 2.20306 -64.75499 818.84209
|
|
4115.0000 -67.42955 -64.39448 3.03507 2.18520 -64.92360 797.88883
|
|
4120.0000 -67.80406 -64.83745 2.96661 2.22785 -64.52107 806.79373
|
|
4125.0000 -68.93572 -65.65837 3.27734 2.15771 -65.18313 794.15386
|
|
4130.0000 -68.68063 -66.62175 2.05888 2.04821 -66.21669 669.79872
|
|
4135.0000 -69.31165 -66.46215 2.84950 1.96720 -66.98130 599.85769
|
|
4140.0000 -68.49793 -65.67361 2.82432 2.09757 -65.75073 756.62838
|
|
4145.0000 -68.55852 -66.03809 2.52043 2.07689 -65.94600 675.10536
|
|
4150.0000 -67.57384 -65.02028 2.55356 2.13549 -65.39288 760.00689
|
|
4155.0000 -68.05056 -64.28527 3.76529 2.20995 -64.68998 832.23320
|
|
4160.0000 -68.17947 -65.31427 2.86521 2.20494 -64.73727 821.78791
|
|
4165.0000 -67.90554 -65.75231 2.15324 2.13878 -65.36180 730.49812
|
|
4170.0000 -68.56045 -66.15628 2.40417 2.10377 -65.69223 695.06174
|
|
4175.0000 -67.30381 -64.75270 2.55111 2.10402 -65.68989 690.10454
|
|
4180.0000 -67.63638 -64.83197 2.80441 2.18222 -64.95171 784.14284
|
|
4185.0000 -68.40803 -64.80651 3.60153 2.17652 -65.00550 762.27071
|
|
4190.0000 -67.73912 -64.77459 2.96453 2.16876 -65.07876 784.77170
|
|
4195.0000 -67.66326 -64.63464 3.02862 2.22626 -64.53609 812.62578
|
|
4200.0000 -67.93680 -65.98380 1.95300 2.16373 -65.12626 757.92068
|
|
4205.0000 -68.26429 -65.19454 3.06974 2.14803 -65.27449 763.31139
|
|
4210.0000 -68.13273 -65.58687 2.54586 2.15715 -65.18835 753.26048
|
|
4215.0000 -67.76858 -64.94336 2.82522 2.15804 -65.17999 752.77536
|
|
4220.0000 -68.46838 -65.21521 3.25316 2.17833 -64.98849 801.10452
|
|
4225.0000 -68.86696 -65.92670 2.94026 2.11763 -65.56143 749.39034
|
|
4230.0000 -68.99814 -65.58934 3.40880 2.07413 -65.97203 703.34081
|
|
4235.0000 -68.31208 -65.44531 2.86677 2.07734 -65.94169 697.00868
|
|
4240.0000 -67.42709 -64.50260 2.92449 2.17772 -64.99418 819.36071
|
|
4245.0000 -68.55262 -66.12822 2.42440 2.17965 -64.97604 738.83484
|
|
4250.0000 -68.58796 -66.48045 2.10751 2.05864 -66.11825 703.51824
|
|
FREEZING PROCESS: loop number 18 T-loop= 722.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 722.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.68741 -2.70046 -3.07108
|
|
force_rgl> df(natom) -0.86937 0.07086 2.59619
|
|
4255.0000 -69.10593 -66.64168 2.46426 2.02180 -66.46595 607.02589
|
|
4260.0000 -68.50315 -65.82375 2.67941 2.05762 -66.12790 679.16497
|
|
4265.0000 -69.01550 -66.01301 3.00249 2.12867 -65.45725 755.27963
|
|
4270.0000 -68.32879 -64.86159 3.46720 2.14941 -65.26147 783.46058
|
|
4275.0000 -67.73026 -65.59817 2.13209 2.14894 -65.26583 780.97877
|
|
4280.0000 -68.40791 -66.03408 2.37383 2.12028 -65.53642 739.30386
|
|
4285.0000 -68.02724 -65.25466 2.77258 2.08866 -65.83490 667.93573
|
|
4290.0000 -68.33307 -65.33411 2.99896 2.15112 -65.24528 738.73425
|
|
4295.0000 -67.49304 -64.47366 3.01938 2.19868 -64.79641 750.30663
|
|
4300.0000 -67.17468 -64.36215 2.81254 2.24637 -64.34622 826.53060
|
|
4305.0000 -67.43207 -63.89901 3.53306 2.23046 -64.49640 818.51116
|
|
4310.0000 -68.00742 -65.19415 2.81327 2.24911 -64.32035 828.15636
|
|
4315.0000 -69.36748 -66.46888 2.89860 2.10242 -65.70502 716.33834
|
|
4320.0000 -68.36375 -66.09451 2.26924 2.05609 -66.14226 667.88592
|
|
4325.0000 -68.95827 -66.53007 2.42820 2.06457 -66.06227 650.41238
|
|
4330.0000 -68.23070 -65.93492 2.29577 2.05863 -66.11829 689.54468
|
|
4335.0000 -68.51759 -66.16395 2.35364 2.09490 -65.77594 725.29214
|
|
4340.0000 -68.70758 -66.21758 2.49000 2.01612 -66.51962 635.38737
|
|
4345.0000 -69.24553 -66.69177 2.55376 1.99287 -66.73901 622.04095
|
|
4350.0000 -68.81203 -65.63803 3.17400 2.06092 -66.09668 678.10027
|
|
4355.0000 -68.85675 -66.47785 2.37890 2.05032 -66.19676 683.30825
|
|
4360.0000 -68.71621 -66.72777 1.98844 2.00964 -66.58072 573.60492
|
|
4365.0000 -68.34346 -66.13815 2.20531 2.06856 -66.02461 665.92931
|
|
4370.0000 -68.41231 -66.28482 2.12749 2.05546 -66.14825 659.52214
|
|
4375.0000 -68.28832 -65.81728 2.47104 2.14784 -65.27622 742.24113
|
|
4380.0000 -68.06849 -66.03746 2.03103 2.12670 -65.47583 725.61225
|
|
4385.0000 -68.53039 -65.65879 2.87161 2.05270 -66.17427 683.29266
|
|
4390.0000 -68.24329 -65.36575 2.87754 2.10101 -65.71825 738.42856
|
|
4395.0000 -68.32950 -65.33556 2.99394 2.15555 -65.20352 750.28399
|
|
4400.0000 -67.80096 -64.60729 3.19367 2.15048 -65.25138 773.21583
|
|
4405.0000 -68.59342 -66.11423 2.47919 2.10896 -65.64324 701.91492
|
|
4410.0000 -68.48746 -66.11709 2.37037 2.07805 -65.93498 696.55825
|
|
4415.0000 -68.85532 -66.59898 2.25634 2.04425 -66.25410 685.90842
|
|
4420.0000 -69.02723 -66.49011 2.53712 2.02157 -66.46815 631.29613
|
|
4425.0000 -68.02172 -65.51777 2.50395 2.01312 -66.54794 664.96287
|
|
4430.0000 -68.79042 -65.93123 2.85919 2.06203 -66.08619 676.73035
|
|
4435.0000 -68.79774 -66.11041 2.68734 2.10213 -65.70774 715.42699
|
|
4440.0000 -69.10462 -65.94819 3.15644 2.09755 -65.75093 710.34666
|
|
4445.0000 -68.33261 -65.29717 3.03544 2.06301 -66.07696 693.73212
|
|
4450.0000 -67.78959 -65.24654 2.54306 2.16487 -65.11552 789.41463
|
|
4455.0000 -68.22096 -64.81996 3.40100 2.11566 -65.58000 735.74057
|
|
4460.0000 -68.10325 -65.56999 2.53326 2.12856 -65.45828 725.10611
|
|
4465.0000 -68.62131 -65.47550 3.14581 2.08793 -65.84175 678.39593
|
|
4470.0000 -68.57982 -66.00481 2.57501 2.12208 -65.51942 760.82641
|
|
4475.0000 -68.33745 -65.91876 2.41869 2.04933 -66.20609 676.57524
|
|
4480.0000 -68.27954 -65.44275 2.83679 2.14203 -65.33113 723.41594
|
|
4485.0000 -67.63658 -64.87532 2.76126 2.15449 -65.21345 773.38455
|
|
4490.0000 -67.91215 -65.70693 2.20523 2.11508 -65.58545 746.12169
|
|
4495.0000 -68.79946 -65.95474 2.84472 2.09402 -65.78426 710.76032
|
|
4500.0000 -67.88564 -64.80666 3.07898 2.10188 -65.71007 722.36795
|
|
FREEZING PROCESS: loop number 19 T-loop= 697.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 697.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.76550 1.05773 -0.27589
|
|
force_rgl> df(natom) -1.05280 3.72717 0.50098
|
|
4505.0000 -68.52535 -65.71933 2.80603 2.13770 -65.37197 706.61853
|
|
4510.0000 -69.17673 -66.83412 2.34260 2.10267 -65.70266 708.81231
|
|
4515.0000 -69.38506 -67.33094 2.05412 1.97216 -66.93456 596.71785
|
|
4520.0000 -69.26686 -67.11636 2.15050 1.94755 -67.16686 589.89269
|
|
4525.0000 -68.21632 -65.31677 2.89955 2.02581 -66.42810 637.84817
|
|
4530.0000 -68.01991 -66.02579 1.99412 2.11438 -65.59205 734.30978
|
|
4535.0000 -68.82790 -65.97037 2.85752 2.05335 -66.16813 652.57253
|
|
4540.0000 -68.51777 -65.85406 2.66371 2.04101 -66.28466 667.46923
|
|
4545.0000 -68.66790 -65.89589 2.77201 2.11804 -65.55758 693.17355
|
|
4550.0000 -68.57804 -66.56916 2.00889 2.05819 -66.12246 658.19946
|
|
4555.0000 -67.67605 -64.98924 2.68681 2.10635 -65.66792 715.99905
|
|
4560.0000 -68.45978 -65.18689 3.27289 2.20407 -64.74545 800.87369
|
|
4565.0000 -68.27049 -66.19122 2.07928 2.09592 -65.76636 713.24104
|
|
4570.0000 -68.02142 -65.11735 2.90406 2.10895 -65.64339 706.28505
|
|
4575.0000 -67.51158 -64.93390 2.57767 2.12535 -65.48855 738.48275
|
|
4580.0000 -68.81140 -65.53656 3.27483 2.13164 -65.42916 698.01753
|
|
4585.0000 -68.35179 -65.86058 2.49121 2.11246 -65.61019 700.55464
|
|
4590.0000 -68.16292 -65.37281 2.79011 2.12572 -65.48506 690.55260
|
|
4595.0000 -67.84866 -65.57324 2.27542 2.10992 -65.63418 725.90033
|
|
4600.0000 -68.53944 -65.89417 2.64527 2.08905 -65.83116 704.30312
|
|
4605.0000 -68.03842 -65.09426 2.94416 2.14248 -65.32688 771.95553
|
|
4610.0000 -67.85694 -65.17012 2.68682 2.15073 -65.24894 761.28095
|
|
4615.0000 -67.97648 -65.42386 2.55261 2.11824 -65.55566 717.97675
|
|
4620.0000 -68.29895 -65.66431 2.63464 2.14005 -65.34981 778.70223
|
|
4625.0000 -68.57078 -65.85937 2.71141 2.08282 -65.88998 706.92061
|
|
4630.0000 -68.02885 -65.73075 2.29810 2.18296 -64.94473 774.62903
|
|
4635.0000 -68.59268 -66.29565 2.29703 2.07922 -65.92393 675.88737
|
|
4640.0000 -69.10106 -66.56265 2.53841 2.04608 -66.23676 647.19559
|
|
4645.0000 -68.66277 -65.72865 2.93412 2.08853 -65.83610 682.79590
|
|
4650.0000 -68.69325 -66.20236 2.49089 2.10744 -65.65762 695.20718
|
|
4655.0000 -68.81094 -66.54397 2.26697 2.00952 -66.58184 656.74010
|
|
4660.0000 -68.61610 -65.92791 2.68819 2.05110 -66.18937 700.41064
|
|
4665.0000 -68.03188 -65.62545 2.40644 2.09005 -65.82171 708.02398
|
|
4670.0000 -68.87955 -66.07452 2.80502 2.07930 -65.92326 667.80263
|
|
4675.0000 -68.64683 -65.92709 2.71974 2.07713 -65.94374 701.86662
|
|
4680.0000 -67.58324 -64.97335 2.60989 2.08432 -65.87583 725.64186
|
|
4685.0000 -67.99648 -65.74142 2.25506 2.12064 -65.53298 713.04199
|
|
4690.0000 -68.45131 -64.49141 3.95990 2.18755 -64.90139 796.71392
|
|
4695.0000 -67.36963 -64.47941 2.89022 2.18057 -64.96735 777.82536
|
|
4700.0000 -69.13204 -66.24984 2.88220 2.10673 -65.66426 746.18033
|
|
4705.0000 -69.21127 -66.65745 2.55382 2.00648 -66.61056 671.98093
|
|
4710.0000 -69.12113 -66.59328 2.52785 1.96508 -67.00138 586.03783
|
|
4715.0000 -68.58346 -66.11893 2.46453 2.03479 -66.34338 633.33381
|
|
4720.0000 -67.86987 -65.54344 2.32644 2.07916 -65.92456 733.80445
|
|
4725.0000 -68.81900 -65.73504 3.08396 2.05331 -66.16857 671.08680
|
|
4730.0000 -68.25536 -65.83071 2.42465 2.09330 -65.79108 704.88178
|
|
4735.0000 -69.21517 -66.82611 2.38905 2.03334 -66.35703 628.91158
|
|
4740.0000 -68.66533 -66.39500 2.27033 2.01147 -66.56345 621.65505
|
|
4745.0000 -68.01552 -65.07418 2.94135 2.12636 -65.47897 714.49643
|
|
4750.0000 -68.48421 -66.25615 2.22807 2.11878 -65.55056 686.07806
|
|
FREEZING PROCESS: loop number 20 T-loop= 672.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 672.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.50542 -0.37950 -1.83512
|
|
force_rgl> df(natom) 0.41471 2.69047 -4.74738
|
|
4755.0000 -68.73041 -65.26007 3.47034 2.08637 -65.85645 676.40560
|
|
4760.0000 -67.99471 -65.93021 2.06450 2.13432 -65.40391 770.78787
|
|
4765.0000 -68.89240 -66.43677 2.45563 2.01871 -66.49513 603.12240
|
|
4770.0000 -69.74674 -67.24383 2.50292 1.98678 -66.79657 627.20552
|
|
4775.0000 -69.40599 -67.25353 2.15246 1.99867 -66.68432 624.97880
|
|
4780.0000 -69.09150 -66.80378 2.28772 1.97770 -66.88221 587.03946
|
|
4785.0000 -69.05522 -66.49715 2.55807 1.99441 -66.72455 614.21482
|
|
4790.0000 -69.25974 -66.81713 2.44261 2.04728 -66.22545 652.26366
|
|
4795.0000 -69.04429 -66.47396 2.57033 2.00500 -66.62458 619.73574
|
|
4800.0000 -68.74343 -66.73619 2.00724 2.01194 -66.55903 611.14362
|
|
4805.0000 -69.09795 -65.66788 3.43008 2.05621 -66.14120 692.47774
|
|
4810.0000 -68.17540 -65.65447 2.52093 2.11256 -65.60928 731.83389
|
|
4815.0000 -68.09999 -64.87539 3.22460 2.14166 -65.33460 750.82166
|
|
4820.0000 -68.34729 -65.38836 2.95893 2.13405 -65.40643 736.11270
|
|
4825.0000 -67.86262 -65.27764 2.58499 2.09982 -65.72955 681.16089
|
|
4830.0000 -68.49486 -65.84496 2.64989 2.09290 -65.79483 714.90760
|
|
4835.0000 -68.25457 -66.12829 2.12629 2.07729 -65.94217 682.71618
|
|
4840.0000 -68.81495 -66.61519 2.19977 2.04337 -66.26240 646.27425
|
|
4845.0000 -68.91307 -65.97693 2.93614 2.02803 -66.40714 649.72733
|
|
4850.0000 -68.58371 -65.64454 2.93916 2.05765 -66.12753 662.81244
|
|
4855.0000 -69.26402 -66.57626 2.68776 2.08052 -65.91168 679.21658
|
|
4860.0000 -69.33202 -67.08019 2.25183 2.01092 -66.56869 646.37219
|
|
4865.0000 -68.90665 -67.02174 1.88491 1.95799 -67.06824 589.37052
|
|
4870.0000 -68.84755 -66.54103 2.30652 2.00991 -66.57823 644.01609
|
|
4875.0000 -69.09943 -66.88113 2.21830 2.02478 -66.43783 668.24646
|
|
4880.0000 -68.46814 -66.54993 1.91822 2.01465 -66.53348 633.03088
|
|
4885.0000 -68.79817 -65.76718 3.03098 2.01457 -66.53419 605.60703
|
|
4890.0000 -69.23983 -66.13871 3.10112 2.08940 -65.82785 696.80532
|
|
4895.0000 -68.95537 -66.05067 2.90470 2.07191 -65.99296 710.24257
|
|
4900.0000 -69.89445 -67.60251 2.29195 2.02985 -66.39000 658.36922
|
|
4905.0000 -69.48634 -67.11860 2.36774 1.96770 -66.97662 584.84473
|
|
4910.0000 -69.26008 -67.37241 1.88767 1.95148 -67.12976 554.41250
|
|
4915.0000 -68.41658 -66.24861 2.16797 2.01414 -66.53830 636.16355
|
|
4920.0000 -68.46339 -65.64680 2.81659 2.09178 -65.80543 700.51664
|
|
4925.0000 -69.48627 -66.97152 2.51474 2.06983 -66.01259 683.81814
|
|
4930.0000 -68.72836 -66.32989 2.39847 2.00777 -66.59843 647.01549
|
|
4935.0000 -69.27031 -66.32690 2.94341 2.02695 -66.41734 627.30287
|
|
4940.0000 -68.84947 -66.60391 2.24556 1.96542 -66.99810 583.34244
|
|
4945.0000 -68.72333 -66.37269 2.35064 2.04227 -66.27276 673.21045
|
|
4950.0000 -69.09054 -66.32591 2.76463 2.05251 -66.17611 690.63615
|
|
4955.0000 -69.16677 -66.48614 2.68064 2.03143 -66.37504 652.25741
|
|
4960.0000 -68.17367 -65.65101 2.52266 2.07132 -65.99853 680.21093
|
|
4965.0000 -68.83913 -66.34725 2.49188 2.05819 -66.12244 703.75715
|
|
4970.0000 -68.92846 -65.85786 3.07060 2.04020 -66.29228 625.58008
|
|
4975.0000 -68.73313 -66.61592 2.11720 2.05120 -66.18849 656.11049
|
|
4980.0000 -69.06587 -66.18820 2.87767 2.03629 -66.32918 639.75670
|
|
4985.0000 -69.04276 -66.90321 2.13956 2.04449 -66.25183 677.08176
|
|
4990.0000 -68.82611 -66.20292 2.62319 2.01571 -66.52342 642.64570
|
|
4995.0000 -68.57729 -66.44895 2.12834 2.00109 -66.66144 600.59117
|
|
5000.0000 -68.85861 -66.74792 2.11069 1.99379 -66.73033 579.99000
|
|
FREEZING PROCESS: loop number 21 T-loop= 647.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 647.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.69314 1.21155 0.25164
|
|
force_rgl> df(natom) 0.18881 -1.69203 1.22840
|
|
5005.0000 -69.05475 -66.46926 2.58549 2.00111 -66.66130 635.77589
|
|
5010.0000 -68.75811 -65.90042 2.85769 2.03425 -66.34847 677.59851
|
|
5015.0000 -68.49980 -66.17588 2.32391 2.06708 -66.03852 681.51451
|
|
5020.0000 -68.59217 -66.29824 2.29392 2.07249 -65.98752 690.42024
|
|
5025.0000 -68.26354 -65.52782 2.73572 2.09138 -65.80917 665.32694
|
|
5030.0000 -68.81251 -66.63353 2.17897 2.02959 -66.39241 634.89391
|
|
5035.0000 -69.07637 -66.36631 2.71005 2.02847 -66.40298 642.00430
|
|
5040.0000 -69.37700 -66.74835 2.62866 2.01170 -66.56126 630.48267
|
|
5045.0000 -68.90724 -66.60869 2.29855 2.00575 -66.61747 603.64393
|
|
5050.0000 -69.31449 -66.79570 2.51879 1.99856 -66.68530 623.50485
|
|
5055.0000 -68.42426 -65.90725 2.51701 2.02240 -66.46030 662.87748
|
|
5060.0000 -68.36227 -65.52686 2.83541 2.13738 -65.37500 715.87184
|
|
5065.0000 -68.66077 -66.76353 1.89724 2.05595 -66.14365 662.64332
|
|
5070.0000 -68.28566 -66.52693 1.75873 2.01975 -66.48535 647.97643
|
|
5075.0000 -68.46815 -65.92253 2.54561 2.03535 -66.33807 667.38183
|
|
5080.0000 -68.53017 -66.05488 2.47529 2.08129 -65.90444 693.13452
|
|
5085.0000 -69.47874 -66.77367 2.70507 2.03397 -66.35107 672.41375
|
|
5090.0000 -69.28250 -67.49719 1.78531 1.97739 -66.88518 573.35529
|
|
5095.0000 -68.93848 -66.93433 2.00415 1.92817 -67.34975 552.25627
|
|
5100.0000 -69.68206 -67.17899 2.50307 1.97113 -66.94421 591.11573
|
|
5105.0000 -68.67971 -66.40740 2.27231 1.98461 -66.81704 610.82511
|
|
5110.0000 -68.94824 -66.37833 2.56991 2.02578 -66.42839 632.70959
|
|
5115.0000 -68.31657 -65.34642 2.97014 2.10722 -65.65967 723.80039
|
|
5120.0000 -68.77120 -65.86157 2.90963 2.12307 -65.51009 720.98546
|
|
5125.0000 -69.30153 -66.98186 2.31967 2.02529 -66.43303 670.25634
|
|
5130.0000 -68.81152 -66.65303 2.15848 1.99351 -66.73301 612.86529
|
|
5135.0000 -67.92968 -65.51410 2.41558 2.04932 -66.20618 654.19650
|
|
5140.0000 -68.19560 -64.99080 3.20481 2.16022 -65.15942 760.68400
|
|
5145.0000 -68.57985 -66.14035 2.43949 2.11731 -65.56444 672.90745
|
|
5150.0000 -68.42778 -65.67023 2.75754 2.11236 -65.61117 704.03244
|
|
5155.0000 -68.45618 -65.68108 2.77510 2.09679 -65.75809 697.97580
|
|
5160.0000 -68.58348 -66.30251 2.28097 2.06263 -66.08054 701.57712
|
|
5165.0000 -68.81644 -65.77265 3.04379 2.06933 -66.01735 696.56281
|
|
5170.0000 -69.84158 -67.66808 2.17350 2.02471 -66.43847 667.44448
|
|
5175.0000 -69.03836 -66.68736 2.35100 2.01138 -66.56434 655.07619
|
|
5180.0000 -68.54767 -66.22690 2.32077 2.01969 -66.48585 646.81882
|
|
5185.0000 -68.57198 -65.90963 2.66236 2.03310 -66.35927 643.44858
|
|
5190.0000 -68.62824 -65.78255 2.84568 2.06004 -66.10498 681.60215
|
|
5195.0000 -68.63040 -66.41255 2.21786 2.06795 -66.03031 682.06312
|
|
5200.0000 -68.50005 -66.15770 2.34235 2.07947 -65.92163 702.19882
|
|
5205.0000 -69.07973 -66.93177 2.14796 2.06431 -66.06474 659.84607
|
|
5210.0000 -69.36865 -66.80051 2.56814 1.96279 -67.02301 563.97457
|
|
5215.0000 -69.51715 -66.50623 3.01092 2.00746 -66.60135 651.79751
|
|
5220.0000 -68.99992 -66.27125 2.72867 2.02980 -66.39043 671.55273
|
|
5225.0000 -68.64068 -66.21768 2.42299 2.04545 -66.24272 642.37920
|
|
5230.0000 -68.86928 -66.54284 2.32643 2.00143 -66.65822 608.79290
|
|
5235.0000 -68.93652 -66.73671 2.19981 2.04719 -66.22627 693.34878
|
|
5240.0000 -69.02167 -66.55998 2.46169 1.99157 -66.75130 597.46712
|
|
5245.0000 -68.35361 -65.75570 2.59791 2.04498 -66.24720 650.69813
|
|
5250.0000 -68.57559 -65.64604 2.92954 2.09593 -65.76625 716.61303
|
|
FREEZING PROCESS: loop number 22 T-loop= 622.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 622.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.12876 2.57275 -4.31910
|
|
force_rgl> df(natom) 0.30612 0.73808 1.41127
|
|
5255.0000 -67.91614 -64.94152 2.97462 2.13987 -65.35153 761.93686
|
|
5260.0000 -68.33742 -65.84468 2.49274 2.11353 -65.60009 696.06394
|
|
5265.0000 -68.23882 -66.59262 1.64620 2.06033 -66.10228 644.69420
|
|
5270.0000 -69.22460 -66.88232 2.34228 2.00903 -66.58653 615.59789
|
|
5275.0000 -68.47493 -66.04321 2.43172 2.02091 -66.47440 615.79034
|
|
5280.0000 -69.24484 -66.53022 2.71462 2.04626 -66.23509 663.18818
|
|
5285.0000 -69.21593 -67.13672 2.07921 1.97957 -66.86454 589.94193
|
|
5290.0000 -69.43479 -67.23490 2.19989 1.94404 -67.19999 560.80656
|
|
5295.0000 -69.53250 -66.98470 2.54780 1.94555 -67.18567 561.74452
|
|
5300.0000 -69.25176 -67.11320 2.13855 1.96185 -67.03181 571.25696
|
|
5305.0000 -68.62049 -66.60505 2.01544 1.94099 -67.22878 565.42511
|
|
5310.0000 -68.82036 -67.20637 1.61399 2.01000 -66.57734 649.14278
|
|
5315.0000 -68.87092 -66.00335 2.86757 2.00775 -66.59857 634.48953
|
|
5320.0000 -69.20982 -66.62643 2.58339 2.02921 -66.39604 679.22198
|
|
5325.0000 -68.65202 -66.35314 2.29888 2.01528 -66.52750 620.36170
|
|
5330.0000 -68.14055 -66.30189 1.83866 2.04966 -66.20297 656.78620
|
|
5335.0000 -69.71526 -67.61053 2.10473 1.95380 -67.10783 582.68851
|
|
5340.0000 -69.54883 -67.63604 1.91279 1.92165 -67.41133 536.98915
|
|
5345.0000 -68.73681 -66.75809 1.97872 1.93257 -67.30820 556.49528
|
|
5350.0000 -69.24831 -66.49996 2.74835 2.00070 -66.66513 633.90546
|
|
5355.0000 -70.07050 -67.80026 2.27024 1.95344 -67.11119 571.61743
|
|
5360.0000 -69.45717 -67.49483 1.96234 1.90227 -67.59418 531.68819
|
|
5365.0000 -69.30243 -66.70134 2.60108 1.95894 -67.05935 584.97219
|
|
5370.0000 -68.85241 -66.55296 2.29945 1.95565 -67.09041 554.30234
|
|
5375.0000 -68.94394 -66.92540 2.01855 1.99054 -66.76105 569.48893
|
|
5380.0000 -68.43336 -66.01453 2.41883 2.02705 -66.41642 631.87948
|
|
5385.0000 -68.68648 -66.66786 2.01861 2.01457 -66.53422 642.65789
|
|
5390.0000 -68.79435 -66.26230 2.53205 2.01155 -66.56269 630.57950
|
|
5395.0000 -69.57790 -66.92456 2.65334 2.03081 -66.38094 659.01289
|
|
5400.0000 -68.92956 -66.35395 2.57561 2.00134 -66.65905 624.31702
|
|
5405.0000 -68.33064 -66.11402 2.21662 2.00201 -66.65276 629.53350
|
|
5410.0000 -69.16272 -67.23661 1.92611 2.01672 -66.51396 635.62438
|
|
5415.0000 -69.37102 -66.97719 2.39383 1.93747 -67.26200 551.95833
|
|
5420.0000 -68.44375 -66.41046 2.03329 2.02063 -66.47699 649.13556
|
|
5425.0000 -69.84969 -67.80847 2.04122 1.96550 -66.99742 596.72615
|
|
5430.0000 -69.63814 -66.91332 2.72482 1.93052 -67.32753 582.29873
|
|
5435.0000 -69.23009 -67.29266 1.93743 1.94098 -67.22881 595.83331
|
|
5440.0000 -68.70009 -66.61428 2.08581 1.93405 -67.29423 566.19409
|
|
5445.0000 -68.89381 -66.78122 2.11259 2.00270 -66.64622 678.51911
|
|
5450.0000 -68.63826 -66.72711 1.91116 1.99911 -66.68012 605.94438
|
|
5455.0000 -69.28044 -66.64460 2.63584 2.00392 -66.63471 631.87757
|
|
5460.0000 -69.32018 -66.87815 2.44203 1.98415 -66.82137 634.00353
|
|
5465.0000 -68.65631 -66.36947 2.28684 1.97518 -66.90603 594.96891
|
|
5470.0000 -68.45544 -66.48857 1.96687 2.03673 -66.32502 685.34804
|
|
5475.0000 -67.50085 -65.04589 2.45497 2.07453 -65.96822 650.30124
|
|
5480.0000 -69.20968 -66.56476 2.64491 2.05838 -66.12066 683.45458
|
|
5485.0000 -68.88976 -66.73656 2.15320 1.98207 -66.84101 594.88910
|
|
5490.0000 -69.20572 -67.13540 2.07031 1.95718 -67.07594 566.37732
|
|
5495.0000 -69.45399 -66.58361 2.87039 1.99905 -66.68072 616.05479
|
|
5500.0000 -69.10706 -66.96105 2.14602 1.97473 -66.91027 560.96056
|
|
FREEZING PROCESS: loop number 23 T-loop= 597.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 597.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.63093 -2.94243 3.62201
|
|
force_rgl> df(natom) 2.47733 -0.09298 -0.68209
|
|
5505.0000 -68.98601 -66.50089 2.48512 1.99006 -66.76553 611.37481
|
|
5510.0000 -68.49373 -66.51670 1.97703 1.96783 -66.97542 555.79777
|
|
5515.0000 -68.72931 -66.39486 2.33446 2.03682 -66.32417 647.80884
|
|
5520.0000 -69.01702 -66.96379 2.05323 2.01638 -66.51713 605.90735
|
|
5525.0000 -68.76412 -66.13063 2.63349 2.01512 -66.52902 624.17693
|
|
5530.0000 -69.30200 -66.71189 2.59011 1.97469 -66.91061 578.42386
|
|
5535.0000 -69.27305 -67.55251 1.72054 1.94385 -67.20175 545.63423
|
|
5540.0000 -69.73261 -68.36773 1.36488 1.83572 -68.22239 451.23122
|
|
5545.0000 -69.38847 -67.05346 2.33501 1.89671 -67.64670 507.45609
|
|
5550.0000 -69.31877 -66.53302 2.78575 1.96966 -66.95811 592.15954
|
|
5555.0000 -69.13925 -67.04966 2.08959 1.96876 -66.96658 591.67547
|
|
5560.0000 -68.42383 -66.14046 2.28337 1.98100 -66.85111 611.84823
|
|
5565.0000 -68.25040 -66.01297 2.23743 2.04118 -66.28300 666.25814
|
|
5570.0000 -68.14819 -66.15192 1.99627 2.07560 -65.95816 697.65025
|
|
5575.0000 -68.50320 -66.20085 2.30235 2.10611 -65.67013 707.04367
|
|
5580.0000 -69.67225 -67.57427 2.09797 2.02576 -66.42856 639.82049
|
|
5585.0000 -69.37915 -67.35273 2.02641 1.92021 -67.42484 530.20805
|
|
5590.0000 -69.46499 -67.05523 2.40976 1.93619 -67.27403 545.88965
|
|
5595.0000 -68.74735 -66.92058 1.82677 1.95712 -67.07652 592.38090
|
|
5600.0000 -69.04204 -66.62045 2.42159 2.01552 -66.52521 626.15613
|
|
5605.0000 -69.00083 -66.01730 2.98353 2.03343 -66.35616 658.26012
|
|
5610.0000 -68.75539 -66.87343 1.88197 2.02431 -66.44226 623.65049
|
|
5615.0000 -69.07650 -67.02535 2.05115 1.93958 -67.24206 555.88107
|
|
5620.0000 -69.68127 -67.47602 2.20525 1.91217 -67.50077 542.45680
|
|
5625.0000 -69.15428 -67.29625 1.85803 1.93484 -67.28677 561.05294
|
|
5630.0000 -69.29297 -67.07191 2.22105 1.90861 -67.53436 517.73173
|
|
5635.0000 -69.44085 -66.84737 2.59347 1.97017 -66.95329 572.89436
|
|
5640.0000 -69.52508 -67.94121 1.58387 1.89935 -67.62179 486.16376
|
|
5645.0000 -68.66558 -66.41984 2.24574 1.92881 -67.34374 524.13494
|
|
5650.0000 -69.12076 -66.65966 2.46110 2.01940 -66.48865 647.32663
|
|
5655.0000 -68.71934 -66.60526 2.11408 2.01704 -66.51086 634.69047
|
|
5660.0000 -68.55725 -66.44092 2.11632 2.02372 -66.44785 629.75371
|
|
5665.0000 -68.45224 -66.26307 2.18917 2.03114 -66.37782 599.24226
|
|
5670.0000 -68.97605 -65.50166 3.47439 2.06615 -66.04737 670.76283
|
|
5675.0000 -69.14054 -66.81517 2.32537 2.07565 -65.95764 690.20277
|
|
5680.0000 -68.85891 -66.97098 1.88793 1.96579 -66.99462 617.41964
|
|
5685.0000 -69.27887 -66.69146 2.58742 1.96728 -66.98062 606.35686
|
|
5690.0000 -68.64030 -66.31488 2.32542 2.01867 -66.49549 628.76009
|
|
5695.0000 -69.44201 -67.22110 2.22091 1.94235 -67.21589 525.41703
|
|
5700.0000 -68.67545 -65.83228 2.84318 2.04131 -66.28178 671.17402
|
|
5705.0000 -68.75865 -65.95247 2.80618 2.04081 -66.28648 650.93110
|
|
5710.0000 -68.44546 -66.20730 2.23816 2.03772 -66.31568 647.98711
|
|
5715.0000 -69.33051 -66.41034 2.92017 2.01858 -66.49634 626.38134
|
|
5720.0000 -68.36494 -66.52781 1.83713 2.00053 -66.66676 631.84430
|
|
5725.0000 -68.77074 -65.97515 2.79558 2.02321 -66.45267 614.24803
|
|
5730.0000 -68.16694 -66.26036 1.90659 2.02663 -66.42041 648.89421
|
|
5735.0000 -69.65013 -66.86263 2.78750 1.99471 -66.72165 634.62240
|
|
5740.0000 -69.17176 -66.50660 2.66516 1.96896 -66.96471 591.51032
|
|
5745.0000 -69.40184 -67.29599 2.10586 1.97646 -66.89393 599.50628
|
|
5750.0000 -69.47782 -67.58560 1.89222 1.90005 -67.61516 505.35939
|
|
FREEZING PROCESS: loop number 24 T-loop= 572.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 572.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.52826 8.26784 1.26093
|
|
force_rgl> df(natom) 1.07054 -0.38655 0.26673
|
|
5755.0000 -69.01911 -67.19543 1.82368 1.93868 -67.25059 568.30086
|
|
5760.0000 -69.18704 -67.09350 2.09354 1.95093 -67.13493 587.79658
|
|
5765.0000 -69.28376 -67.18893 2.09482 1.93830 -67.25416 559.60344
|
|
5770.0000 -69.79150 -67.20898 2.58252 1.97465 -66.91102 596.92241
|
|
5775.0000 -69.45457 -67.64496 1.80961 1.86671 -67.92992 499.41194
|
|
5780.0000 -68.83419 -67.07610 1.75809 1.95568 -67.09012 586.28041
|
|
5785.0000 -69.58627 -67.46244 2.12383 1.94137 -67.22519 517.53519
|
|
5790.0000 -69.51705 -67.61516 1.90190 1.92672 -67.36346 534.33093
|
|
5795.0000 -69.24814 -66.81092 2.43723 1.92452 -67.38417 535.99385
|
|
5800.0000 -68.66445 -66.43763 2.22682 2.02958 -66.39255 624.60056
|
|
5805.0000 -69.00918 -66.77204 2.23714 2.01249 -66.55387 626.32134
|
|
5810.0000 -69.58148 -67.20795 2.37353 1.99761 -66.69431 571.94202
|
|
5815.0000 -68.74113 -66.94627 1.79486 1.99373 -66.73094 571.62097
|
|
5820.0000 -69.16934 -66.68941 2.47994 2.00785 -66.59764 628.56339
|
|
5825.0000 -68.45227 -66.34375 2.10853 1.98594 -66.80444 601.71306
|
|
5830.0000 -69.18757 -66.60949 2.57807 2.01441 -66.53573 634.22026
|
|
5835.0000 -69.09619 -67.13465 1.96153 1.96654 -66.98757 615.59835
|
|
5840.0000 -69.28967 -67.25660 2.03307 1.93468 -67.28834 538.03288
|
|
5845.0000 -69.08809 -67.51353 1.57457 1.90037 -67.61213 517.87969
|
|
5850.0000 -69.03561 -67.02602 2.00959 1.92103 -67.41714 537.52572
|
|
5855.0000 -69.28081 -67.18514 2.09567 1.95934 -67.05554 542.69566
|
|
5860.0000 -69.72110 -67.51509 2.20600 1.92923 -67.33971 563.96091
|
|
5865.0000 -69.01465 -66.74051 2.27414 1.99268 -66.74082 616.68364
|
|
5870.0000 -69.24660 -67.26358 1.98302 1.96094 -67.04044 602.68979
|
|
5875.0000 -69.50513 -67.34655 2.15859 1.93032 -67.32944 550.97384
|
|
5880.0000 -69.42224 -67.18813 2.23412 1.92714 -67.35948 555.14247
|
|
5885.0000 -69.27952 -66.81195 2.46757 2.00511 -66.62350 612.35912
|
|
5890.0000 -69.09530 -67.52826 1.56704 1.95932 -67.05572 537.22337
|
|
5895.0000 -69.02099 -67.18529 1.83570 1.90001 -67.61557 496.27007
|
|
5900.0000 -68.53627 -66.51983 2.01644 1.98302 -66.83200 606.45687
|
|
5905.0000 -69.17095 -67.05221 2.11875 1.99653 -66.70448 623.17138
|
|
5910.0000 -69.53322 -67.11773 2.41548 1.92201 -67.40788 526.25850
|
|
5915.0000 -68.69798 -66.73281 1.96517 1.98547 -66.80890 592.44536
|
|
5920.0000 -69.37557 -67.54245 1.83313 1.97121 -66.94349 566.58735
|
|
5925.0000 -69.26042 -67.31375 1.94667 1.93192 -67.31435 525.80278
|
|
5930.0000 -69.51392 -67.21249 2.30143 1.90864 -67.53406 496.86674
|
|
5935.0000 -69.19687 -67.37973 1.81714 1.95056 -67.13843 556.25208
|
|
5940.0000 -69.11359 -66.82853 2.28506 1.95411 -67.10491 558.59882
|
|
5945.0000 -69.17110 -67.37796 1.79314 1.97296 -66.92702 595.07081
|
|
5950.0000 -69.54103 -67.31681 2.22422 1.93164 -67.31700 548.54114
|
|
5955.0000 -68.33548 -66.17347 2.16202 2.01868 -66.49541 627.54524
|
|
5960.0000 -68.82387 -66.73426 2.08960 2.00610 -66.61416 571.77118
|
|
5965.0000 -69.91630 -68.09500 1.82130 1.94788 -67.16366 548.08694
|
|
5970.0000 -69.81260 -67.19379 2.61881 1.89899 -67.62519 516.34580
|
|
5975.0000 -69.12365 -66.94698 2.17667 1.98019 -66.85874 600.07667
|
|
5980.0000 -69.59385 -66.96339 2.63045 1.94489 -67.19197 562.64817
|
|
5985.0000 -69.88586 -67.24159 2.64427 1.95595 -67.08752 575.19837
|
|
5990.0000 -68.54469 -66.47386 2.07083 1.97765 -66.88268 596.74369
|
|
5995.0000 -69.08450 -66.74245 2.34204 2.02547 -66.43131 651.83228
|
|
6000.0000 -69.59307 -66.96647 2.62660 1.97293 -66.92728 598.55666
|
|
FREEZING PROCESS: loop number 25 T-loop= 547.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 547.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.12521 -0.12525 -1.45356
|
|
force_rgl> df(natom) 2.35663 -0.95479 0.75874
|
|
6005.0000 -68.95453 -66.99942 1.95510 1.96241 -67.02653 592.36967
|
|
6010.0000 -69.12753 -66.95493 2.17261 1.96653 -66.98765 545.07090
|
|
6015.0000 -68.90726 -66.66594 2.24132 2.00473 -66.62710 607.25484
|
|
6020.0000 -69.07168 -66.76109 2.31059 2.01203 -66.55817 595.58107
|
|
6025.0000 -69.46117 -66.98286 2.47832 1.98513 -66.81213 610.79862
|
|
6030.0000 -69.32339 -67.68189 1.64150 1.90594 -67.55961 536.74494
|
|
6035.0000 -69.31043 -67.35024 1.96019 1.94769 -67.16551 583.25907
|
|
6040.0000 -70.06172 -68.31371 1.74801 1.90994 -67.52179 557.80504
|
|
6045.0000 -69.53508 -67.09507 2.44001 1.90424 -67.57562 553.67642
|
|
6050.0000 -68.55310 -66.57676 1.97634 1.97568 -66.90131 614.70365
|
|
6055.0000 -69.89420 -67.83688 2.05731 1.93125 -67.32069 569.99098
|
|
6060.0000 -69.71024 -67.83712 1.87312 1.88906 -67.71895 506.03035
|
|
6065.0000 -70.27357 -68.40321 1.87036 1.85391 -68.05070 480.30632
|
|
6070.0000 -69.85880 -67.36738 2.49141 1.82492 -68.32438 461.33037
|
|
6075.0000 -69.42556 -67.80386 1.62170 1.91532 -67.47106 566.82253
|
|
6080.0000 -69.47644 -67.35138 2.12506 1.91015 -67.51985 539.61337
|
|
6085.0000 -69.77424 -67.48499 2.28925 1.92553 -67.37467 556.43563
|
|
6090.0000 -69.35576 -67.11168 2.24408 1.94421 -67.19839 584.16136
|
|
6095.0000 -68.96522 -67.13275 1.83247 1.94914 -67.15180 568.80513
|
|
6100.0000 -69.16746 -67.19766 1.96981 1.96037 -67.04586 584.99680
|
|
6105.0000 -69.42591 -67.22629 2.19962 1.93388 -67.29584 529.94204
|
|
6110.0000 -69.24201 -67.16329 2.07872 1.97812 -66.87825 572.24249
|
|
6115.0000 -69.38877 -66.90438 2.48439 1.93368 -67.29772 579.55132
|
|
6120.0000 -69.41630 -67.14557 2.27073 1.96848 -66.96923 605.52886
|
|
6125.0000 -69.51603 -67.37429 2.14174 1.93258 -67.30811 559.30649
|
|
6130.0000 -68.77467 -67.06636 1.70831 1.94393 -67.20098 560.23872
|
|
6135.0000 -69.81369 -67.84080 1.97289 1.90156 -67.60094 515.00312
|
|
6140.0000 -70.01882 -67.93015 2.08867 1.85197 -68.06902 475.27025
|
|
6145.0000 -69.78787 -67.80961 1.97826 1.89439 -67.66861 536.04742
|
|
6150.0000 -69.48840 -67.30067 2.18773 1.90815 -67.53876 554.71754
|
|
6155.0000 -69.90659 -67.43955 2.46704 1.93581 -67.27761 550.54991
|
|
6160.0000 -69.30680 -66.82652 2.48027 1.94141 -67.22476 532.34453
|
|
6165.0000 -68.83745 -66.27509 2.56236 2.02629 -66.42355 637.34885
|
|
6170.0000 -69.11789 -66.65753 2.46035 1.99487 -66.72020 614.76971
|
|
6175.0000 -69.07088 -67.18551 1.88537 1.98043 -66.85644 610.68292
|
|
6180.0000 -69.53626 -67.39345 2.14281 1.91056 -67.51593 537.67159
|
|
6185.0000 -69.80334 -67.70990 2.09343 1.91702 -67.45503 540.34260
|
|
6190.0000 -69.68818 -67.74805 1.94013 1.86537 -67.94251 483.37981
|
|
6195.0000 -69.05636 -66.98214 2.07422 1.92042 -67.42289 529.08847
|
|
6200.0000 -69.53776 -67.27714 2.26062 1.94510 -67.18992 570.04179
|
|
6205.0000 -69.96716 -68.21560 1.75157 1.87426 -67.85863 514.53211
|
|
6210.0000 -69.77472 -67.69044 2.08428 1.87286 -67.87185 489.29454
|
|
6215.0000 -69.79680 -67.97950 1.81730 1.85809 -68.01126 477.52491
|
|
6220.0000 -68.87674 -67.00683 1.86991 1.89985 -67.61703 522.54112
|
|
6225.0000 -69.88130 -67.89422 1.98709 1.91672 -67.45782 542.57951
|
|
6230.0000 -68.90776 -66.99150 1.91626 1.93369 -67.29767 543.57635
|
|
6235.0000 -69.08625 -66.75302 2.33323 1.97292 -66.92732 574.09898
|
|
6240.0000 -69.16595 -67.26186 1.90409 1.93712 -67.26530 588.68997
|
|
6245.0000 -69.53912 -67.18382 2.35530 1.95852 -67.06325 569.23928
|
|
6250.0000 -69.38747 -67.48132 1.90615 1.92321 -67.39655 531.57983
|
|
FREEZING PROCESS: loop number 26 T-loop= 522.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 522.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.80702 1.45139 1.64003
|
|
force_rgl> df(natom) -1.04460 1.94130 -2.10606
|
|
6255.0000 -69.07033 -67.34318 1.72714 1.93052 -67.32753 543.00721
|
|
6260.0000 -70.01503 -68.20481 1.81022 1.87458 -67.85556 471.87845
|
|
6265.0000 -69.18793 -67.51191 1.67602 1.88945 -67.71527 471.67125
|
|
6270.0000 -70.08095 -67.96895 2.11200 1.88162 -67.78918 461.37825
|
|
6275.0000 -69.55018 -67.83985 1.71033 1.88101 -67.79488 490.34569
|
|
6280.0000 -69.22062 -67.02966 2.19097 1.94447 -67.19589 572.64631
|
|
6285.0000 -68.92659 -67.15427 1.77232 1.92834 -67.34818 540.22875
|
|
6290.0000 -69.12556 -67.00727 2.11828 1.96117 -67.03828 580.54632
|
|
6295.0000 -69.72046 -67.67297 2.04749 1.91119 -67.51007 501.58470
|
|
6300.0000 -69.81177 -67.80105 2.01072 1.88995 -67.71055 509.35541
|
|
6305.0000 -69.49275 -67.36883 2.12392 1.90592 -67.55975 534.00801
|
|
6310.0000 -69.45739 -67.40618 2.05121 1.92881 -67.34369 552.08646
|
|
6315.0000 -69.92367 -68.24558 1.67809 1.88748 -67.73380 514.00241
|
|
6320.0000 -69.71229 -68.02282 1.68947 1.83326 -68.24559 461.93092
|
|
6325.0000 -69.71883 -67.18718 2.53166 1.86350 -67.96016 490.18712
|
|
6330.0000 -69.94367 -68.22209 1.72157 1.84925 -68.09466 466.25646
|
|
6335.0000 -69.94228 -68.07367 1.86861 1.87144 -67.88527 481.44322
|
|
6340.0000 -69.68925 -67.26574 2.42351 1.88240 -67.78181 503.71846
|
|
6345.0000 -69.19311 -67.65891 1.53420 1.92087 -67.41868 546.31874
|
|
6350.0000 -69.75999 -67.66937 2.09062 1.90838 -67.53656 525.31376
|
|
6355.0000 -69.71604 -67.46153 2.25451 1.92432 -67.38606 532.41072
|
|
6360.0000 -69.31589 -67.23631 2.07958 1.92963 -67.33601 545.07987
|
|
6365.0000 -68.78714 -66.99653 1.79061 1.94012 -67.23697 565.62703
|
|
6370.0000 -69.20966 -66.82225 2.38741 1.93337 -67.30070 564.10518
|
|
6375.0000 -70.12764 -67.68883 2.43881 1.94442 -67.19637 578.91182
|
|
6380.0000 -69.48942 -67.78208 1.70735 1.85945 -67.99841 503.05454
|
|
6385.0000 -70.00847 -68.18213 1.82634 1.89791 -67.63540 552.61698
|
|
6390.0000 -69.56821 -67.31161 2.25660 1.90020 -67.61380 555.91588
|
|
6395.0000 -69.66958 -67.80325 1.86633 1.88035 -67.80117 518.99491
|
|
6400.0000 -70.02713 -68.16978 1.85734 1.85262 -68.06285 488.71412
|
|
6405.0000 -69.44496 -67.70084 1.74411 1.84127 -68.17003 461.21466
|
|
6410.0000 -69.36483 -67.56035 1.80449 1.88333 -67.77301 502.60898
|
|
6415.0000 -69.71175 -67.91474 1.79701 1.87371 -67.86384 487.60359
|
|
6420.0000 -70.02492 -68.37716 1.64776 1.84779 -68.10846 473.32614
|
|
6425.0000 -70.32686 -68.28069 2.04617 1.86696 -67.92750 486.42918
|
|
6430.0000 -69.53613 -67.37115 2.16498 1.85921 -68.00069 482.05966
|
|
6435.0000 -69.29119 -67.38254 1.90865 1.90211 -67.59572 527.45301
|
|
6440.0000 -69.61522 -67.56658 2.04864 1.90002 -67.61546 524.53703
|
|
6445.0000 -69.52607 -67.29803 2.22804 1.93201 -67.31346 544.87510
|
|
6450.0000 -70.26726 -67.56124 2.70602 1.91602 -67.46446 536.99760
|
|
6455.0000 -69.73492 -67.97419 1.76073 1.86429 -67.95272 489.34147
|
|
6460.0000 -69.96589 -68.38685 1.57904 1.85838 -68.00849 439.75015
|
|
6465.0000 -69.74408 -68.17000 1.57408 1.82054 -68.36565 432.61370
|
|
6470.0000 -70.02984 -67.87802 2.15182 1.86082 -67.98547 470.12853
|
|
6475.0000 -69.44642 -67.73918 1.70724 1.88839 -67.72526 524.89970
|
|
6480.0000 -69.21867 -67.26287 1.95580 1.89425 -67.66993 528.71497
|
|
6485.0000 -68.84447 -66.87332 1.97115 1.96370 -67.01440 565.54232
|
|
6490.0000 -69.25792 -67.43441 1.82351 1.93335 -67.30086 532.72132
|
|
6495.0000 -69.94438 -68.14731 1.79707 1.88177 -67.78774 516.37705
|
|
6500.0000 -69.57225 -67.92596 1.64628 1.84745 -68.11167 478.13301
|
|
FREEZING PROCESS: loop number 27 T-loop= 497.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 497.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.27653 -0.75942 -0.17805
|
|
force_rgl> df(natom) 0.19065 1.38711 1.52325
|
|
6505.0000 -69.72168 -68.45968 1.26200 1.84600 -68.12534 455.74631
|
|
6510.0000 -69.90431 -67.70420 2.20011 1.88300 -67.77615 515.53610
|
|
6515.0000 -69.50794 -67.96425 1.54369 1.86665 -67.93043 497.23364
|
|
6520.0000 -69.58183 -67.88093 1.70089 1.86222 -67.97224 496.15160
|
|
6525.0000 -69.86472 -67.39054 2.47417 1.90832 -67.53707 543.31503
|
|
6530.0000 -69.99374 -67.86880 2.12493 1.87806 -67.82273 524.26456
|
|
6535.0000 -69.99754 -67.89724 2.10031 1.83102 -68.26680 468.44883
|
|
6540.0000 -70.42989 -67.91076 2.51913 1.85586 -68.03230 504.33343
|
|
6545.0000 -70.28913 -68.63909 1.65003 1.83558 -68.22370 485.28655
|
|
6550.0000 -70.29654 -68.76622 1.53033 1.79787 -68.57969 426.62660
|
|
6555.0000 -69.94496 -68.20839 1.73656 1.79988 -68.56070 431.78106
|
|
6560.0000 -70.32084 -68.33336 1.98748 1.84244 -68.15895 473.88319
|
|
6565.0000 -69.98013 -68.32097 1.65916 1.83517 -68.22759 465.34870
|
|
6570.0000 -69.78274 -67.81087 1.97187 1.87717 -67.83119 506.81487
|
|
6575.0000 -70.13098 -68.18714 1.94384 1.85693 -68.02221 476.59404
|
|
6580.0000 -69.97375 -68.37210 1.60165 1.82112 -68.36017 440.82394
|
|
6585.0000 -69.55465 -67.73346 1.82119 1.85266 -68.06249 461.07028
|
|
6590.0000 -69.41036 -67.39936 2.01099 1.91523 -67.47188 557.25157
|
|
6595.0000 -70.10119 -68.70043 1.40076 1.87876 -67.81617 471.00656
|
|
6600.0000 -70.30893 -68.68070 1.62824 1.79543 -68.60274 407.25002
|
|
6605.0000 -70.38156 -68.91199 1.46958 1.76726 -68.86863 384.13551
|
|
6610.0000 -70.16050 -67.86336 2.29714 1.84768 -68.10954 467.23531
|
|
6615.0000 -69.74127 -67.88163 1.85964 1.86891 -67.90913 503.91806
|
|
6620.0000 -69.57343 -67.50598 2.06745 1.88062 -67.79860 525.55392
|
|
6625.0000 -69.66366 -67.28479 2.37887 1.87445 -67.85681 502.09030
|
|
6630.0000 -70.16115 -68.41157 1.74958 1.86226 -67.97190 500.59814
|
|
6635.0000 -69.59228 -67.76995 1.82233 1.87369 -67.86400 479.77495
|
|
6640.0000 -69.64531 -68.12414 1.52118 1.87693 -67.83341 506.91561
|
|
6645.0000 -69.28294 -67.33071 1.95223 1.88611 -67.74675 502.30401
|
|
6650.0000 -69.68880 -67.37705 2.31175 1.90947 -67.52631 521.66107
|
|
6655.0000 -69.50914 -67.37192 2.13722 1.93437 -67.29124 573.72047
|
|
6660.0000 -69.93583 -67.65013 2.28570 1.91281 -67.49477 559.70481
|
|
6665.0000 -69.59325 -68.07416 1.51909 1.86555 -67.94088 499.04940
|
|
6670.0000 -69.73831 -67.59959 2.13872 1.86898 -67.90848 499.55619
|
|
6675.0000 -69.81243 -67.70469 2.10774 1.88119 -67.79323 501.19117
|
|
6680.0000 -69.16716 -67.38971 1.77745 1.89705 -67.64346 504.24624
|
|
6685.0000 -69.16656 -67.42039 1.74617 1.90390 -67.57884 536.13158
|
|
6690.0000 -69.21258 -67.63793 1.57466 1.89524 -67.66061 524.71817
|
|
6695.0000 -69.40368 -67.96879 1.43489 1.90801 -67.54001 514.23072
|
|
6700.0000 -69.95501 -67.80036 2.15465 1.86014 -67.99192 468.84954
|
|
6705.0000 -69.95248 -68.11262 1.83985 1.85152 -68.07322 491.94892
|
|
6710.0000 -69.50943 -67.74909 1.76035 1.85601 -68.03086 471.19346
|
|
6715.0000 -69.75893 -67.92845 1.83048 1.89255 -67.68596 496.51185
|
|
6720.0000 -69.71653 -67.79142 1.92511 1.86510 -67.94508 467.11477
|
|
6725.0000 -69.85278 -68.47412 1.37866 1.84741 -68.11201 457.54172
|
|
6730.0000 -70.10108 -68.27452 1.82656 1.82107 -68.36068 440.88608
|
|
6735.0000 -69.73652 -68.07736 1.65917 1.90641 -67.55510 526.93353
|
|
6740.0000 -69.58769 -67.98891 1.59877 1.84951 -68.09223 468.76635
|
|
6745.0000 -69.50584 -67.96769 1.53815 1.85505 -68.03997 447.48015
|
|
6750.0000 -69.32977 -67.99535 1.33441 1.86552 -67.94110 454.04201
|
|
FREEZING PROCESS: loop number 28 T-loop= 472.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 472.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.63483 -1.32924 0.79690
|
|
force_rgl> df(natom) -1.79968 -0.01810 -1.39680
|
|
6755.0000 -70.03117 -68.12972 1.90145 1.87081 -67.89121 457.18388
|
|
6760.0000 -69.78982 -68.08993 1.69989 1.82945 -68.28163 423.70157
|
|
6765.0000 -69.30179 -67.25393 2.04787 1.88336 -67.77269 504.95482
|
|
6770.0000 -69.34622 -67.42654 1.91968 1.91009 -67.52038 525.59567
|
|
6775.0000 -69.56566 -67.67237 1.89329 1.90483 -67.57007 525.96660
|
|
6780.0000 -69.49370 -67.64201 1.85169 1.89207 -67.69046 521.21338
|
|
6785.0000 -69.81238 -68.19119 1.62120 1.89981 -67.61744 523.67196
|
|
6790.0000 -70.58889 -69.07648 1.51241 1.81754 -68.39397 430.54816
|
|
6795.0000 -70.05694 -68.25436 1.80258 1.81315 -68.43541 427.60508
|
|
6800.0000 -69.42317 -67.75621 1.66696 1.85279 -68.06123 465.04438
|
|
6805.0000 -69.84981 -67.84008 2.00973 1.86320 -67.96299 502.06801
|
|
6810.0000 -69.96053 -68.28749 1.67304 1.90529 -67.56575 516.22434
|
|
6815.0000 -69.87034 -67.74890 2.12144 1.84046 -68.17762 441.23517
|
|
6820.0000 -69.93324 -67.64388 2.28936 1.87344 -67.86638 491.76388
|
|
6825.0000 -69.30587 -67.65979 1.64607 1.87885 -67.81532 501.54051
|
|
6830.0000 -69.40253 -67.41878 1.98375 1.90443 -67.57383 525.08236
|
|
6835.0000 -69.31464 -67.29235 2.02230 1.90480 -67.57031 536.24855
|
|
6840.0000 -69.50345 -67.63158 1.87188 1.92961 -67.33612 518.11224
|
|
6845.0000 -69.67711 -67.78862 1.88850 1.86825 -67.91538 491.78124
|
|
6850.0000 -70.10805 -68.67681 1.43124 1.83055 -68.27116 469.65209
|
|
6855.0000 -70.13821 -68.35049 1.78771 1.79088 -68.64562 393.11809
|
|
6860.0000 -70.41501 -68.89259 1.52243 1.76858 -68.85610 386.99068
|
|
6865.0000 -70.20848 -68.10824 2.10024 1.79144 -68.64035 412.46018
|
|
6870.0000 -69.51583 -68.20537 1.31046 1.84945 -68.09284 473.58825
|
|
6875.0000 -69.38230 -67.23550 2.14680 1.87082 -67.89112 474.94057
|
|
6880.0000 -70.51276 -68.18670 2.32606 1.90413 -67.57667 514.61586
|
|
6885.0000 -69.37870 -67.46967 1.90903 1.88449 -67.76203 493.68491
|
|
6890.0000 -70.03479 -68.10995 1.92484 1.86456 -67.95020 457.62825
|
|
6895.0000 -69.67906 -67.75577 1.92329 1.86885 -67.90964 481.50185
|
|
6900.0000 -69.49520 -67.48265 2.01255 1.92908 -67.34118 530.54613
|
|
6905.0000 -69.90460 -67.99485 1.90974 1.88588 -67.74893 491.95714
|
|
6910.0000 -69.75497 -68.29236 1.46261 1.85572 -68.03364 469.49906
|
|
6915.0000 -69.94177 -68.28124 1.66054 1.83592 -68.22052 441.08159
|
|
6920.0000 -69.77881 -67.73365 2.04516 1.88524 -67.75498 505.75826
|
|
6925.0000 -69.54669 -67.45305 2.09364 1.90649 -67.55443 505.47749
|
|
6930.0000 -70.08688 -68.30334 1.78354 1.86826 -67.91529 470.83563
|
|
6935.0000 -69.73131 -67.60104 2.13026 1.88052 -67.79954 493.18976
|
|
6940.0000 -69.98652 -68.34024 1.64628 1.87166 -67.88317 515.60191
|
|
6945.0000 -69.63844 -67.50571 2.13273 1.84643 -68.12130 454.60490
|
|
6950.0000 -69.21974 -67.47556 1.74417 1.87892 -67.81462 480.89098
|
|
6955.0000 -69.42099 -67.68145 1.73954 1.88793 -67.72962 487.81156
|
|
6960.0000 -70.10605 -68.11736 1.98868 1.90315 -67.58588 539.50334
|
|
6965.0000 -69.90342 -68.07720 1.82622 1.85164 -68.07216 482.93115
|
|
6970.0000 -70.59597 -69.07904 1.51693 1.78557 -68.69576 426.30831
|
|
6975.0000 -69.99019 -68.16482 1.82537 1.77557 -68.79019 410.81166
|
|
6980.0000 -69.85171 -67.92192 1.92979 1.80873 -68.47714 423.66709
|
|
6985.0000 -70.16747 -69.09136 1.07611 1.77665 -68.77993 392.12260
|
|
6990.0000 -69.97568 -68.33245 1.64323 1.79903 -68.56871 429.13576
|
|
6995.0000 -69.94825 -67.89340 2.05485 1.87629 -67.83946 498.73304
|
|
7000.0000 -69.67793 -68.35119 1.32674 1.84974 -68.09002 458.45368
|
|
FREEZING PROCESS: loop number 29 T-loop= 447.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 447.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.48345 -3.26904 0.91742
|
|
force_rgl> df(natom) 1.23425 -0.52603 0.31289
|
|
7005.0000 -70.25178 -69.02666 1.22512 1.81045 -68.46092 411.32311
|
|
7010.0000 -70.50901 -68.50364 2.00537 1.76673 -68.87359 382.44218
|
|
7015.0000 -70.22876 -68.76255 1.46620 1.79602 -68.59711 409.70422
|
|
7020.0000 -70.00738 -67.92749 2.07990 1.84557 -68.12939 474.01565
|
|
7025.0000 -70.10773 -68.05168 2.05605 1.83577 -68.22190 463.52502
|
|
7030.0000 -69.99085 -68.46850 1.52235 1.82666 -68.30794 456.20720
|
|
7035.0000 -70.38624 -69.04125 1.34499 1.77428 -68.80233 394.90355
|
|
7040.0000 -70.65611 -69.16498 1.49113 1.75014 -69.03017 371.73347
|
|
7045.0000 -70.21972 -68.95488 1.26484 1.75425 -68.99140 371.50898
|
|
7050.0000 -70.56964 -68.89495 1.67468 1.77956 -68.75250 412.26124
|
|
7055.0000 -70.28054 -69.02320 1.25735 1.75982 -68.93880 388.34666
|
|
7060.0000 -69.92457 -68.30183 1.62274 1.81641 -68.40463 441.88153
|
|
7065.0000 -69.72117 -67.80417 1.91700 1.84006 -68.18143 454.51585
|
|
7070.0000 -70.15542 -68.35784 1.79757 1.84107 -68.17194 483.34989
|
|
7075.0000 -70.03678 -68.17742 1.85936 1.84097 -68.17288 483.34349
|
|
7080.0000 -70.23389 -68.76423 1.46966 1.79665 -68.59119 427.14561
|
|
7085.0000 -70.14484 -68.34623 1.79861 1.81743 -68.39506 456.83789
|
|
7090.0000 -69.26185 -67.31403 1.94783 1.88183 -67.78714 531.09630
|
|
7095.0000 -69.96353 -68.17383 1.78970 1.90202 -67.59663 549.37490
|
|
7100.0000 -69.96319 -68.42708 1.53611 1.83746 -68.20601 481.76480
|
|
7105.0000 -70.36690 -68.71587 1.65103 1.80474 -68.51481 429.80948
|
|
7110.0000 -69.99301 -68.36098 1.63204 1.79479 -68.60877 408.31912
|
|
7115.0000 -70.52935 -69.24483 1.28452 1.76670 -68.87390 379.01599
|
|
7120.0000 -70.00288 -68.59193 1.41095 1.78756 -68.67701 408.98283
|
|
7125.0000 -70.07633 -68.28604 1.79030 1.78798 -68.67298 417.28113
|
|
7130.0000 -70.04663 -68.50387 1.54275 1.78223 -68.72731 406.26172
|
|
7135.0000 -70.06353 -68.10692 1.95661 1.81793 -68.39032 422.93899
|
|
7140.0000 -69.96014 -68.81216 1.14798 1.82465 -68.32692 449.14023
|
|
7145.0000 -70.25666 -68.74120 1.51546 1.75511 -68.98330 378.25449
|
|
7150.0000 -70.37902 -68.90643 1.47259 1.76473 -68.89251 389.41642
|
|
7155.0000 -70.16341 -68.38937 1.77404 1.80279 -68.53325 428.69720
|
|
7160.0000 -70.39802 -68.51689 1.88113 1.80083 -68.55171 441.64716
|
|
7165.0000 -70.10780 -68.37202 1.73579 1.76190 -68.91920 395.79356
|
|
7170.0000 -69.84223 -68.02931 1.81292 1.83607 -68.21913 469.69327
|
|
7175.0000 -70.09634 -68.58828 1.50806 1.84334 -68.15046 478.53258
|
|
7180.0000 -70.29900 -68.47769 1.82131 1.83374 -68.24108 481.66218
|
|
7185.0000 -69.50391 -67.85359 1.65032 1.83294 -68.24868 444.04726
|
|
7190.0000 -70.61970 -68.37089 2.24881 1.84494 -68.13538 453.73359
|
|
7195.0000 -69.96619 -68.30076 1.66543 1.82730 -68.30191 437.99587
|
|
7200.0000 -69.91003 -67.83811 2.07193 1.85444 -68.04568 472.38565
|
|
7205.0000 -69.89068 -68.39801 1.49267 1.81190 -68.44724 424.90679
|
|
7210.0000 -69.89969 -68.28149 1.61820 1.84752 -68.11100 475.76872
|
|
7215.0000 -69.88186 -68.47085 1.41101 1.79228 -68.63247 398.58889
|
|
7220.0000 -70.23625 -68.40938 1.82687 1.82404 -68.33265 437.37317
|
|
7225.0000 -70.05214 -68.53211 1.52003 1.83878 -68.19356 462.76591
|
|
7230.0000 -69.82914 -67.87744 1.95169 1.83064 -68.27039 471.98118
|
|
7235.0000 -70.06635 -67.79061 2.27574 1.86541 -67.94216 489.30431
|
|
7240.0000 -69.65575 -67.66683 1.98893 1.87922 -67.81176 497.20986
|
|
7245.0000 -70.16943 -68.78135 1.38807 1.81831 -68.38674 416.04709
|
|
7250.0000 -70.52738 -68.88188 1.64550 1.79003 -68.65363 406.56851
|
|
FREEZING PROCESS: loop number 30 T-loop= 422.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 422.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.00837 1.21431 1.18840
|
|
force_rgl> df(natom) -0.01407 -0.70547 -1.10949
|
|
7255.0000 -70.13130 -68.43260 1.69869 1.82263 -68.34595 448.15191
|
|
7260.0000 -69.93874 -68.43477 1.50397 1.81844 -68.38554 438.87139
|
|
7265.0000 -70.09042 -68.51906 1.57137 1.82544 -68.31946 412.77056
|
|
7270.0000 -70.13083 -68.79167 1.33916 1.79108 -68.64377 380.34542
|
|
7275.0000 -70.31365 -68.76041 1.55324 1.76818 -68.85992 370.54490
|
|
7280.0000 -70.23683 -69.01159 1.22524 1.77731 -68.77375 400.15244
|
|
7285.0000 -70.23524 -68.76567 1.46958 1.77304 -68.81403 400.62470
|
|
7290.0000 -70.48615 -68.46804 2.01811 1.79845 -68.57421 419.76063
|
|
7295.0000 -70.15376 -68.51971 1.63405 1.81573 -68.41107 424.23259
|
|
7300.0000 -70.28733 -68.71449 1.57284 1.80519 -68.51061 407.49501
|
|
7305.0000 -70.10482 -68.58259 1.52223 1.78964 -68.65731 393.83267
|
|
7310.0000 -69.67362 -68.45961 1.21401 1.81388 -68.42852 418.60427
|
|
7315.0000 -70.03845 -68.32608 1.71236 1.82550 -68.31891 444.54628
|
|
7320.0000 -70.04161 -68.64716 1.39445 1.79124 -68.64230 407.17903
|
|
7325.0000 -70.03860 -68.24893 1.78967 1.80280 -68.53312 396.64509
|
|
7330.0000 -70.19257 -69.02841 1.16416 1.79931 -68.56606 417.53405
|
|
7335.0000 -70.31566 -69.02832 1.28733 1.74857 -69.04500 348.56082
|
|
7340.0000 -70.34721 -69.10146 1.24574 1.72942 -69.22582 322.80281
|
|
7345.0000 -70.05216 -68.47735 1.57480 1.78261 -68.72372 389.88252
|
|
7350.0000 -70.42430 -69.00808 1.41622 1.79581 -68.59907 399.82347
|
|
7355.0000 -70.35211 -68.65866 1.69345 1.77860 -68.76161 396.88617
|
|
7360.0000 -70.30562 -68.53371 1.77191 1.80878 -68.47672 439.52738
|
|
7365.0000 -70.06380 -68.64976 1.41404 1.77224 -68.82157 379.66300
|
|
7370.0000 -70.41035 -69.11857 1.29179 1.78514 -68.69986 406.50731
|
|
7375.0000 -69.99813 -68.19135 1.80679 1.78228 -68.72684 417.52042
|
|
7380.0000 -70.51957 -68.71597 1.80359 1.80008 -68.55884 437.05874
|
|
7385.0000 -70.23284 -68.71964 1.51319 1.76036 -68.93377 385.56318
|
|
7390.0000 -70.08869 -68.51388 1.57480 1.79170 -68.63788 397.67286
|
|
7395.0000 -70.63711 -69.05942 1.57769 1.77868 -68.76085 405.27872
|
|
7400.0000 -70.31929 -68.53585 1.78345 1.76355 -68.90358 406.23186
|
|
7405.0000 -69.99239 -68.33802 1.65437 1.83770 -68.20372 478.66817
|
|
7410.0000 -70.52444 -68.86562 1.65882 1.80258 -68.53517 431.68012
|
|
7415.0000 -70.02530 -68.64900 1.37629 1.75327 -69.00064 383.42689
|
|
7420.0000 -69.79550 -68.44099 1.35451 1.77767 -68.77035 415.58430
|
|
7425.0000 -69.87448 -68.04663 1.82786 1.83394 -68.23917 475.23569
|
|
7430.0000 -69.74741 -68.46161 1.28580 1.84903 -68.09679 486.09980
|
|
7435.0000 -69.72552 -67.95210 1.77342 1.81712 -68.39792 430.50892
|
|
7440.0000 -70.18007 -68.49734 1.68273 1.83064 -68.27035 434.00999
|
|
7445.0000 -70.10649 -68.66931 1.43718 1.78945 -68.65911 419.86173
|
|
7450.0000 -70.49201 -68.78885 1.70317 1.83109 -68.26609 451.61824
|
|
7455.0000 -69.76372 -68.03835 1.72537 1.83082 -68.26861 432.05037
|
|
7460.0000 -69.97743 -68.04597 1.93146 1.84845 -68.10224 461.59013
|
|
7465.0000 -70.46894 -69.04496 1.42399 1.81178 -68.44841 417.02043
|
|
7470.0000 -70.10602 -68.60679 1.49923 1.77680 -68.77860 387.81169
|
|
7475.0000 -69.90082 -68.26262 1.63820 1.80354 -68.52611 409.81136
|
|
7480.0000 -70.41784 -68.54847 1.86937 1.79957 -68.56360 400.57567
|
|
7485.0000 -70.70969 -69.17179 1.53790 1.76367 -68.90251 384.88156
|
|
7490.0000 -70.02735 -68.30829 1.71907 1.75526 -68.98190 373.20336
|
|
7495.0000 -70.26942 -68.51101 1.75841 1.83120 -68.26502 460.64488
|
|
7500.0000 -70.25706 -68.89080 1.36626 1.79942 -68.56507 423.72786
|
|
FREEZING PROCESS: loop number 31 T-loop= 397.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 397.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.85070 -2.45201 0.02664
|
|
force_rgl> df(natom) -0.13451 2.39162 0.76054
|
|
7505.0000 -69.83713 -68.65536 1.18176 1.78555 -68.69598 390.53433
|
|
7510.0000 -70.17111 -68.85675 1.31436 1.77142 -68.82936 373.62043
|
|
7515.0000 -70.14907 -68.73286 1.41621 1.76189 -68.91934 378.63282
|
|
7520.0000 -70.14075 -68.95832 1.18243 1.77034 -68.83957 382.07124
|
|
7525.0000 -70.27545 -68.77306 1.50239 1.77991 -68.74924 385.11574
|
|
7530.0000 -70.29123 -69.25941 1.03181 1.76309 -68.90795 377.20283
|
|
7535.0000 -70.39221 -69.00467 1.38754 1.74839 -69.04672 337.29712
|
|
7540.0000 -70.37528 -69.21417 1.16112 1.73952 -69.13043 332.75867
|
|
7545.0000 -70.08735 -68.23238 1.85497 1.78931 -68.66050 413.52867
|
|
7550.0000 -70.05131 -68.70631 1.34500 1.79314 -68.62433 407.41503
|
|
7555.0000 -69.69348 -68.03991 1.65357 1.79230 -68.63220 414.47164
|
|
7560.0000 -70.02938 -68.20082 1.82856 1.85550 -68.03573 461.41155
|
|
7565.0000 -70.23949 -68.02783 2.21166 1.85845 -68.00783 462.41814
|
|
7570.0000 -70.12551 -68.54164 1.58387 1.79107 -68.64386 399.93080
|
|
7575.0000 -70.42657 -68.82084 1.60573 1.78027 -68.74583 417.84214
|
|
7580.0000 -70.33335 -69.22225 1.11110 1.74385 -69.08958 351.64538
|
|
7585.0000 -70.64325 -69.47805 1.16520 1.73081 -69.21270 343.04026
|
|
7590.0000 -70.60342 -68.71259 1.89083 1.74525 -69.07637 374.50993
|
|
7595.0000 -70.37517 -68.90423 1.47094 1.78398 -68.71078 401.43129
|
|
7600.0000 -70.43960 -68.70301 1.73660 1.77944 -68.75365 410.05344
|
|
7605.0000 -70.78020 -68.93809 1.84211 1.77784 -68.76877 409.00093
|
|
7610.0000 -70.04122 -68.40726 1.63396 1.77417 -68.80340 403.05534
|
|
7615.0000 -70.09743 -68.43199 1.66544 1.83440 -68.23485 477.05309
|
|
7620.0000 -70.19487 -68.20845 1.98642 1.81156 -68.45042 444.03268
|
|
7625.0000 -70.11539 -68.87927 1.23612 1.78145 -68.73467 388.91902
|
|
7630.0000 -70.36309 -68.86199 1.50109 1.76861 -68.85584 377.06269
|
|
7635.0000 -70.75708 -69.60933 1.14775 1.71178 -69.39226 310.57022
|
|
7640.0000 -70.11402 -68.62826 1.48577 1.73804 -69.14445 349.98991
|
|
7645.0000 -70.17478 -68.53874 1.63605 1.77611 -68.78503 384.47522
|
|
7650.0000 -70.14691 -68.55546 1.59145 1.75560 -68.97862 368.40321
|
|
7655.0000 -70.27965 -68.82058 1.45906 1.77947 -68.75335 418.48272
|
|
7660.0000 -69.81799 -68.15615 1.66184 1.82985 -68.27781 459.77334
|
|
7665.0000 -70.10137 -68.19478 1.90658 1.84728 -68.11324 432.35056
|
|
7670.0000 -70.31464 -68.93903 1.37561 1.75809 -68.95513 369.82646
|
|
7675.0000 -69.91674 -68.06437 1.85236 1.78788 -68.67392 399.44632
|
|
7680.0000 -69.90757 -68.06042 1.84715 1.83221 -68.25556 431.33014
|
|
7685.0000 -70.00494 -68.54014 1.46480 1.79792 -68.57915 369.33691
|
|
7690.0000 -70.03750 -68.44287 1.59463 1.82624 -68.31185 417.17185
|
|
7695.0000 -69.75850 -68.42809 1.33041 1.80342 -68.52729 394.38388
|
|
7700.0000 -69.65419 -68.62821 1.02598 1.81541 -68.41414 400.48776
|
|
7705.0000 -70.03172 -68.54546 1.48626 1.78676 -68.68452 361.93910
|
|
7710.0000 -70.23585 -68.77774 1.45810 1.79026 -68.65151 389.89135
|
|
7715.0000 -70.27234 -69.06650 1.20584 1.75860 -68.95032 367.49601
|
|
7720.0000 -70.07439 -68.24693 1.82745 1.77825 -68.76488 409.26776
|
|
7725.0000 -70.55074 -68.74150 1.80924 1.82823 -68.29314 465.33598
|
|
7730.0000 -70.10353 -68.84504 1.25849 1.75112 -69.02093 367.66790
|
|
7735.0000 -70.11383 -68.64775 1.46608 1.80081 -68.55194 399.40152
|
|
7740.0000 -70.06516 -68.78666 1.27850 1.76759 -68.86550 371.91302
|
|
7745.0000 -70.10662 -68.81898 1.28764 1.76568 -68.88350 373.19652
|
|
7750.0000 -70.36726 -68.77013 1.59713 1.77939 -68.75411 372.83413
|
|
FREEZING PROCESS: loop number 32 T-loop= 372.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 372.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.70604 0.50971 -1.91364
|
|
force_rgl> df(natom) -0.35496 1.31623 -0.97987
|
|
7755.0000 -69.90821 -68.57560 1.33261 1.76729 -68.86833 381.19223
|
|
7760.0000 -70.26539 -68.58966 1.67573 1.77787 -68.76846 375.71931
|
|
7765.0000 -70.47333 -68.89710 1.57624 1.77723 -68.77452 394.59793
|
|
7770.0000 -70.56256 -69.04975 1.51281 1.75012 -69.03041 385.19134
|
|
7775.0000 -70.44790 -69.15884 1.28906 1.74852 -69.04545 374.39192
|
|
7780.0000 -70.62023 -69.26590 1.35432 1.72036 -69.31133 347.18596
|
|
7785.0000 -70.57515 -69.12845 1.44669 1.72671 -69.25135 344.36148
|
|
7790.0000 -70.69296 -69.28818 1.40477 1.72447 -69.27255 350.14902
|
|
7795.0000 -70.71152 -69.47683 1.23469 1.69515 -69.54922 319.30242
|
|
7800.0000 -70.28407 -68.70355 1.58052 1.76949 -68.84754 395.11375
|
|
7805.0000 -70.33932 -68.78415 1.55516 1.78734 -68.67907 384.67277
|
|
7810.0000 -70.33530 -68.79123 1.54406 1.76908 -68.85143 377.41032
|
|
7815.0000 -70.53576 -69.22978 1.30598 1.77313 -68.81323 405.50528
|
|
7820.0000 -70.32646 -68.99982 1.32665 1.72511 -69.26649 345.69228
|
|
7825.0000 -70.73976 -69.18120 1.55856 1.74168 -69.11010 364.55384
|
|
7830.0000 -70.65951 -68.94604 1.71346 1.75066 -69.02533 399.03751
|
|
7835.0000 -70.43880 -69.18331 1.25549 1.73776 -69.14706 353.79780
|
|
7840.0000 -70.43080 -69.10267 1.32813 1.73241 -69.19755 339.94045
|
|
7845.0000 -70.59454 -69.02646 1.56808 1.73613 -69.16243 366.63794
|
|
7850.0000 -70.45660 -68.83094 1.62566 1.78930 -68.66061 422.72784
|
|
7855.0000 -70.68632 -69.04318 1.64314 1.76720 -68.86914 400.84192
|
|
7860.0000 -70.35818 -68.87066 1.48752 1.77858 -68.76174 407.95985
|
|
7865.0000 -70.42393 -69.07822 1.34571 1.76476 -68.89224 407.31123
|
|
7870.0000 -70.37816 -69.21039 1.16777 1.72071 -69.30800 347.15569
|
|
7875.0000 -70.74382 -69.34278 1.40104 1.73706 -69.15363 368.89342
|
|
7880.0000 -70.31955 -68.88101 1.43854 1.73627 -69.16110 362.27974
|
|
7885.0000 -70.46741 -69.03004 1.43738 1.75366 -68.99700 373.31419
|
|
7890.0000 -70.37213 -69.05319 1.31894 1.75588 -68.97600 385.51816
|
|
7895.0000 -70.66537 -69.44228 1.22309 1.73047 -69.21584 347.53657
|
|
7900.0000 -70.52395 -69.33952 1.18443 1.71942 -69.32015 353.24232
|
|
7905.0000 -70.79752 -69.47732 1.32020 1.70160 -69.48841 329.44914
|
|
7910.0000 -71.02705 -69.33902 1.68803 1.70823 -69.42579 341.96238
|
|
7915.0000 -70.54207 -68.91882 1.62325 1.73823 -69.14265 368.00052
|
|
7920.0000 -70.39692 -69.18411 1.21280 1.75910 -68.94559 397.74053
|
|
7925.0000 -70.30233 -69.29359 1.00874 1.73485 -69.17451 358.61190
|
|
7930.0000 -70.84438 -69.74337 1.10101 1.70157 -69.48869 320.67810
|
|
7935.0000 -70.88312 -69.29133 1.59179 1.71835 -69.33028 332.31766
|
|
7940.0000 -70.30187 -68.49947 1.80240 1.73419 -69.18074 361.90445
|
|
7945.0000 -70.53281 -69.31953 1.21328 1.77917 -68.75621 409.93985
|
|
7950.0000 -70.31982 -68.76442 1.55540 1.74821 -69.04838 378.54521
|
|
7955.0000 -70.36465 -69.22668 1.13797 1.76375 -68.90170 416.29844
|
|
7960.0000 -70.44037 -69.17195 1.26842 1.72849 -69.23452 356.21419
|
|
7965.0000 -70.79694 -69.64766 1.14928 1.69395 -69.56058 311.66144
|
|
7970.0000 -70.93210 -69.41096 1.52114 1.67099 -69.77728 283.54329
|
|
7975.0000 -70.58548 -69.00398 1.58150 1.73359 -69.18639 365.12865
|
|
7980.0000 -70.19238 -68.93324 1.25914 1.74813 -69.04914 383.39850
|
|
7985.0000 -70.68129 -69.55817 1.12312 1.73027 -69.21777 355.02287
|
|
7990.0000 -70.80164 -69.73806 1.06358 1.68659 -69.63006 315.90688
|
|
7995.0000 -70.49688 -69.18065 1.31623 1.70666 -69.44058 331.66482
|
|
8000.0000 -70.72193 -69.25527 1.46666 1.71060 -69.40343 335.84279
|
|
FREEZING PROCESS: loop number 33 T-loop= 347.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 347.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.58013 -1.77913 -1.66651
|
|
force_rgl> df(natom) -0.69333 -0.57837 1.58923
|
|
8005.0000 -70.67511 -69.17769 1.49742 1.73236 -69.19805 353.95557
|
|
8010.0000 -70.54351 -69.35242 1.19108 1.72322 -69.28435 353.88510
|
|
8015.0000 -70.81609 -69.52844 1.28765 1.70443 -69.46168 332.66899
|
|
8020.0000 -70.65269 -69.02030 1.63239 1.70190 -69.48553 332.52032
|
|
8025.0000 -70.40064 -68.92219 1.47845 1.77576 -68.78839 417.71760
|
|
8030.0000 -70.03922 -68.88501 1.15421 1.73638 -69.16004 362.17977
|
|
8035.0000 -70.26839 -68.70174 1.56665 1.77292 -68.81518 391.33574
|
|
8040.0000 -70.79212 -69.35950 1.43262 1.76536 -68.88650 379.87224
|
|
8045.0000 -70.54320 -69.04994 1.49326 1.74591 -69.07017 342.65501
|
|
8050.0000 -70.41681 -69.06328 1.35352 1.74305 -69.09714 377.45982
|
|
8055.0000 -70.43879 -68.84767 1.59112 1.77425 -68.80260 408.27518
|
|
8060.0000 -70.68018 -69.55499 1.12519 1.75274 -69.00565 384.51822
|
|
8065.0000 -70.63009 -69.45020 1.17989 1.73273 -69.19457 358.51675
|
|
8070.0000 -70.56503 -69.38520 1.17983 1.71263 -69.38427 348.09728
|
|
8075.0000 -70.82510 -69.37917 1.44592 1.70643 -69.44283 338.09288
|
|
8080.0000 -70.56851 -69.38133 1.18718 1.72514 -69.26617 356.85006
|
|
8085.0000 -70.53922 -69.42741 1.11181 1.70911 -69.41745 338.70447
|
|
8090.0000 -70.64210 -69.30046 1.34164 1.71764 -69.33701 345.23538
|
|
8095.0000 -70.27614 -69.11040 1.16574 1.73193 -69.20211 353.76637
|
|
8100.0000 -71.01383 -69.61252 1.40131 1.71704 -69.34268 342.31885
|
|
8105.0000 -70.25507 -68.91305 1.34202 1.73745 -69.15003 357.85416
|
|
8110.0000 -69.93481 -68.77604 1.15877 1.74532 -69.07567 367.06224
|
|
8115.0000 -70.31237 -69.11817 1.19420 1.77182 -68.82558 372.71797
|
|
8120.0000 -70.49590 -69.41922 1.07668 1.74248 -69.10246 332.57902
|
|
8125.0000 -70.76188 -68.93454 1.82734 1.74467 -69.08188 346.85567
|
|
8130.0000 -70.15377 -68.87472 1.27904 1.76234 -68.91503 387.35782
|
|
8135.0000 -69.88461 -68.85932 1.02529 1.78348 -68.71553 402.46387
|
|
8140.0000 -70.22461 -69.03940 1.18521 1.75898 -68.94676 361.41242
|
|
8145.0000 -70.37623 -69.21377 1.16246 1.73253 -69.19644 320.61073
|
|
8150.0000 -70.36716 -68.84517 1.52199 1.73075 -69.21324 331.16154
|
|
8155.0000 -70.65347 -69.27864 1.37483 1.73843 -69.14071 345.82161
|
|
8160.0000 -70.82388 -69.52099 1.30289 1.72408 -69.27621 341.23726
|
|
8165.0000 -70.56103 -69.43877 1.12226 1.71728 -69.34039 326.06100
|
|
8170.0000 -70.52088 -69.34386 1.17702 1.71242 -69.38620 320.68131
|
|
8175.0000 -70.68956 -69.32694 1.36262 1.70586 -69.44814 312.30919
|
|
8180.0000 -70.61383 -69.36158 1.25225 1.73275 -69.19437 337.97208
|
|
8185.0000 -70.97414 -69.65506 1.31908 1.68112 -69.68173 294.77325
|
|
8190.0000 -70.44150 -69.37657 1.06493 1.70787 -69.42917 322.24694
|
|
8195.0000 -70.75681 -69.27929 1.47752 1.72588 -69.25919 351.55480
|
|
8200.0000 -70.53946 -69.35188 1.18758 1.72267 -69.28947 349.84249
|
|
8205.0000 -70.44593 -69.43028 1.01565 1.71546 -69.35753 330.28617
|
|
8210.0000 -70.68280 -69.33165 1.35115 1.72007 -69.31404 345.17412
|
|
8215.0000 -70.90105 -69.70176 1.19929 1.72495 -69.26798 359.83764
|
|
8220.0000 -70.50587 -69.50487 1.00100 1.68267 -69.66706 302.26874
|
|
8225.0000 -70.67242 -69.54892 1.12350 1.71963 -69.31822 348.36486
|
|
8230.0000 -70.64361 -69.44715 1.19645 1.70912 -69.41741 335.95019
|
|
8235.0000 -70.58352 -69.26455 1.31897 1.71631 -69.34956 346.98650
|
|
8240.0000 -70.92942 -69.64191 1.28751 1.70369 -69.46869 324.89019
|
|
8245.0000 -70.89979 -69.77938 1.12040 1.67965 -69.69555 298.89068
|
|
8250.0000 -70.92036 -69.90116 1.01920 1.68116 -69.68134 295.69580
|
|
FREEZING PROCESS: loop number 34 T-loop= 322.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 322.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.16029 0.23059 0.98271
|
|
force_rgl> df(natom) -0.23496 -0.28160 0.88582
|
|
8255.0000 -70.71274 -69.56074 1.15200 1.69007 -69.59720 314.68066
|
|
8260.0000 -70.89334 -69.74444 1.14890 1.69355 -69.56431 309.56564
|
|
8265.0000 -70.96332 -69.61878 1.34454 1.69561 -69.54496 318.33426
|
|
8270.0000 -70.64020 -69.68921 0.95099 1.68657 -69.63021 303.75391
|
|
8275.0000 -70.68360 -69.61452 1.06908 1.68940 -69.60357 306.56098
|
|
8280.0000 -71.00163 -69.47846 1.52316 1.69825 -69.51997 320.87690
|
|
8285.0000 -71.05882 -69.92826 1.13057 1.69973 -69.50602 323.12640
|
|
8290.0000 -70.61005 -69.42978 1.18027 1.67554 -69.73433 296.21879
|
|
8295.0000 -70.84929 -69.51090 1.33840 1.70733 -69.43426 335.95554
|
|
8300.0000 -70.97377 -70.14485 0.82892 1.66377 -69.84550 279.03625
|
|
8305.0000 -70.74780 -69.49915 1.24865 1.66775 -69.80784 288.40509
|
|
8310.0000 -70.78228 -69.57716 1.20512 1.69351 -69.56472 318.06626
|
|
8315.0000 -70.45083 -69.17595 1.27488 1.70636 -69.44340 334.83523
|
|
8320.0000 -70.55890 -69.56313 0.99577 1.71495 -69.36240 340.67670
|
|
8325.0000 -70.69162 -69.57717 1.11445 1.71713 -69.34180 322.19779
|
|
8330.0000 -70.75077 -69.54562 1.20515 1.69609 -69.54039 302.10750
|
|
8335.0000 -70.61545 -69.43348 1.18198 1.71833 -69.33050 319.39214
|
|
8340.0000 -70.37786 -68.91788 1.45998 1.73360 -69.18629 331.93262
|
|
8345.0000 -70.16990 -68.87656 1.29334 1.75376 -68.99607 363.82355
|
|
8350.0000 -70.69205 -69.47775 1.21429 1.72737 -69.24512 332.70587
|
|
8355.0000 -70.38822 -69.29313 1.09510 1.70835 -69.42468 316.56665
|
|
8360.0000 -70.64831 -69.15777 1.49054 1.73475 -69.17551 333.71287
|
|
8365.0000 -70.63044 -69.63808 0.99236 1.72118 -69.30354 307.61647
|
|
8370.0000 -70.55696 -69.36155 1.19541 1.69960 -69.50725 293.89511
|
|
8375.0000 -70.71945 -69.35520 1.36425 1.70740 -69.43366 313.20684
|
|
8380.0000 -70.39251 -69.32809 1.06442 1.70098 -69.49425 302.75399
|
|
8385.0000 -70.56388 -69.54350 1.02038 1.72230 -69.29300 332.20704
|
|
8390.0000 -70.60680 -69.38379 1.22301 1.68596 -69.63604 284.18205
|
|
8395.0000 -70.60876 -69.50381 1.10495 1.72229 -69.29306 319.15270
|
|
8400.0000 -70.63473 -69.66763 0.96710 1.70258 -69.47915 304.94156
|
|
8405.0000 -70.71488 -69.68589 1.02899 1.69555 -69.54549 293.60439
|
|
8410.0000 -70.56111 -69.24505 1.31606 1.71584 -69.35393 315.54195
|
|
8415.0000 -70.38901 -69.10609 1.28291 1.73242 -69.19743 333.60118
|
|
8420.0000 -70.78473 -69.59977 1.18496 1.71828 -69.33092 308.04056
|
|
8425.0000 -70.56872 -69.54331 1.02540 1.68913 -69.60607 283.65825
|
|
8430.0000 -70.60331 -69.45991 1.14340 1.69317 -69.56792 304.18429
|
|
8435.0000 -70.73167 -69.72303 1.00864 1.67757 -69.71517 294.98608
|
|
8440.0000 -70.88754 -69.53217 1.35536 1.69231 -69.57610 318.44260
|
|
8445.0000 -71.11348 -69.90823 1.20525 1.67806 -69.71056 294.63526
|
|
8450.0000 -70.74593 -69.56588 1.18004 1.68237 -69.66988 304.44614
|
|
8455.0000 -70.59208 -69.34872 1.24336 1.70703 -69.43712 320.38336
|
|
8460.0000 -70.61895 -69.38227 1.23668 1.72654 -69.25294 355.60807
|
|
8465.0000 -70.37713 -69.10688 1.27025 1.73755 -69.14903 363.52970
|
|
8470.0000 -70.50448 -69.39943 1.10505 1.71477 -69.36404 338.17485
|
|
8475.0000 -70.54320 -69.57671 0.96648 1.68429 -69.65174 304.66883
|
|
8480.0000 -71.13279 -69.84466 1.28813 1.67528 -69.73685 290.95034
|
|
8485.0000 -70.73674 -69.60078 1.13596 1.66756 -69.80969 284.29292
|
|
8490.0000 -70.56381 -69.81708 0.74673 1.67837 -69.70768 290.85448
|
|
8495.0000 -71.00325 -69.95326 1.04998 1.65441 -69.93379 270.11572
|
|
8500.0000 -70.86462 -69.61248 1.25214 1.66766 -69.80877 283.68993
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 4 [min], 27.0197203 [s].
|
|
main_MD> Deallocating global variables
|