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_39.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 = 39 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: 39 3900
|
|
main_MD> Size of nv and nvoiz: 39 3900
|
|
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 = 39
|
|
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> -1.8654262265989256E-002 -4.0937866785814875E-002 -8.5983939859792854E-003 initial drift of cluster / NP1 for coalescence
|
|
init> 0.32410599883613972 0.31642251710354607 0.29680981695958625 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 3.6693068756654479E-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) -1.76227 -1.06066 -3.14547
|
|
force_rgl> df(natom) -3.11097 2.61927 -2.67288
|
|
preparo> THERMALIZATION PROCESS AT 1176.1687027123442
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -84.866197122611055 4.3035846751535534 -89.169781797764614 5.7624388156706874E-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= 1143.0000000000000
|
|
main_MD> interactions number 1 at Temperature= 1143.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.32066 -2.91060 -3.88407
|
|
force_rgl> df(natom) 0.67049 1.82162 -0.27846
|
|
5.0000 -89.23506 -83.52330 5.71176 2.67124 -84.32994 1104.81233
|
|
10.0000 -88.29313 -83.78420 4.50893 2.68162 -84.21050 1102.71212
|
|
15.0000 -89.70964 -85.07034 4.63930 2.63914 -84.69900 1066.70012
|
|
20.0000 -90.71266 -84.96934 5.74333 2.64408 -84.64224 1083.17817
|
|
25.0000 -88.52387 -83.28524 5.23863 2.69024 -84.11145 1125.91111
|
|
30.0000 -86.91242 -80.40472 6.50770 2.87798 -81.95232 1293.50110
|
|
35.0000 -89.03980 -83.42291 5.61690 2.90438 -81.64876 1340.43965
|
|
40.0000 -90.73558 -84.79847 5.93711 2.66625 -84.38727 1115.23377
|
|
45.0000 -89.93322 -85.24596 4.68725 2.70877 -83.89830 1160.87114
|
|
50.0000 -89.27862 -84.14881 5.12981 2.70630 -83.92666 1146.30821
|
|
55.0000 -89.54698 -83.11980 6.42718 2.75695 -83.34420 1148.20980
|
|
60.0000 -89.76036 -84.86190 4.89845 2.64313 -84.65319 1042.63615
|
|
65.0000 -91.03734 -82.95294 8.08440 2.72837 -83.67292 1172.57924
|
|
70.0000 -89.29121 -82.69368 6.59753 2.80695 -82.76920 1231.32089
|
|
75.0000 -89.44971 -84.49558 4.95413 2.80012 -82.84778 1239.66156
|
|
80.0000 -91.37203 -86.22797 5.14406 2.62391 -84.87425 1035.90185
|
|
85.0000 -88.91304 -83.89595 5.01709 2.61401 -84.98808 1085.76473
|
|
90.0000 -90.01705 -84.71507 5.30198 2.66820 -84.36487 1101.06010
|
|
95.0000 -90.98668 -83.95316 7.03352 2.71608 -83.81426 1190.96190
|
|
100.0000 -88.97584 -83.55740 5.41844 2.69418 -84.06605 1147.13036
|
|
105.0000 -90.04676 -83.62766 6.41910 2.74388 -83.49456 1146.02956
|
|
110.0000 -88.85412 -83.26427 5.58985 2.78235 -83.05215 1177.53044
|
|
115.0000 -89.67443 -83.34142 6.33300 2.72635 -83.69607 1172.91374
|
|
120.0000 -89.82343 -82.73736 7.08607 2.78406 -83.03240 1155.48657
|
|
125.0000 -89.14044 -82.50191 6.63852 2.84268 -82.35828 1269.35236
|
|
130.0000 -90.59579 -83.43149 7.16430 2.84284 -82.35647 1249.69702
|
|
135.0000 -89.26299 -83.28886 5.97413 2.78060 -83.07227 1191.82545
|
|
140.0000 -89.79935 -84.40258 5.39676 2.70702 -83.91847 1161.13533
|
|
145.0000 -89.32335 -83.02189 6.30146 2.73655 -83.57885 1187.69392
|
|
150.0000 -87.41743 -81.84921 5.56822 2.84148 -82.37210 1240.62147
|
|
155.0000 -88.98422 -83.00575 5.97847 2.80120 -82.83537 1213.41399
|
|
160.0000 -89.04389 -83.44014 5.60375 2.84077 -82.38020 1212.49592
|
|
165.0000 -88.82485 -83.45132 5.37353 2.76926 -83.20260 1165.85204
|
|
170.0000 -90.77239 -85.47772 5.29467 2.71060 -83.87725 1159.24980
|
|
175.0000 -90.23397 -83.33384 6.90013 2.64285 -84.65634 1071.05721
|
|
180.0000 -89.70823 -84.71164 4.99659 2.68344 -84.18956 1104.08477
|
|
185.0000 -89.83213 -84.05652 5.77561 2.58738 -85.29436 1071.83157
|
|
190.0000 -87.52576 -81.27807 6.24769 2.85856 -82.17570 1225.18770
|
|
195.0000 -90.19687 -84.15506 6.04181 2.77490 -83.13780 1163.34420
|
|
200.0000 -89.81599 -84.01959 5.79640 2.73096 -83.64315 1089.97925
|
|
205.0000 -91.00281 -85.00596 5.99684 2.64738 -84.60427 1095.97770
|
|
210.0000 -89.48324 -84.30919 5.17405 2.64873 -84.58871 1062.09440
|
|
215.0000 -91.35100 -84.21775 7.13326 2.63316 -84.76783 1042.50640
|
|
220.0000 -90.36371 -84.09962 6.26409 2.64114 -84.67610 1055.65953
|
|
225.0000 -89.69890 -84.27109 5.42782 2.60773 -85.06027 1042.21019
|
|
230.0000 -89.18029 -83.49562 5.68467 2.76463 -83.25590 1152.49680
|
|
235.0000 -89.08265 -81.62169 7.46096 2.76064 -83.30174 1217.79991
|
|
240.0000 -87.33588 -81.43757 5.89831 2.96462 -80.95590 1377.60817
|
|
245.0000 -88.23854 -82.91153 5.32701 2.82679 -82.54103 1163.33548
|
|
250.0000 -87.13504 -80.14628 6.98876 2.83215 -82.47935 1304.45055
|
|
FREEZING PROCESS: loop number 2 T-loop= 1118.0000000000000
|
|
main_MD> interactions number 2 at Temperature= 1118.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.41579 -0.10486 -3.22352
|
|
force_rgl> df(natom) -2.48509 1.27407 -6.64177
|
|
255.0000 -87.98972 -81.05372 6.93600 2.97338 -80.85514 1362.48917
|
|
260.0000 -89.77488 -83.49396 6.28092 2.83353 -82.46347 1210.14857
|
|
265.0000 -90.50946 -84.81491 5.69455 2.66178 -84.43864 1041.10536
|
|
270.0000 -90.37255 -83.82377 6.54879 2.72176 -83.74890 1179.91254
|
|
275.0000 -88.97846 -83.96580 5.01265 2.68921 -84.12328 1101.22327
|
|
280.0000 -90.80940 -84.97016 5.83924 2.68652 -84.15422 1123.08930
|
|
285.0000 -89.47978 -84.10129 5.37848 2.56655 -85.53389 1062.51047
|
|
290.0000 -89.40156 -83.02431 6.37725 2.72170 -83.74956 1101.80353
|
|
295.0000 -89.84158 -82.34099 7.50060 2.85507 -82.21577 1254.05430
|
|
300.0000 -91.36843 -85.87919 5.48924 2.65649 -84.49947 1097.39180
|
|
305.0000 -90.87887 -85.93608 4.94279 2.55322 -85.68718 1002.89443
|
|
310.0000 -90.00305 -85.12939 4.87365 2.62344 -84.87960 1073.51892
|
|
315.0000 -90.85955 -85.35671 5.50285 2.65414 -84.52654 1105.30535
|
|
320.0000 -90.55275 -84.32514 6.22761 2.63709 -84.72265 1038.71726
|
|
325.0000 -89.53403 -83.66007 5.87396 2.73190 -83.63231 1154.13224
|
|
330.0000 -89.88481 -82.86552 7.01928 2.73581 -83.58736 1178.29583
|
|
335.0000 -89.82597 -84.05043 5.77554 2.78052 -83.07309 1199.51400
|
|
340.0000 -90.52057 -84.92560 5.59496 2.61880 -84.93298 1031.54734
|
|
345.0000 -89.67001 -84.10130 5.56870 2.66195 -84.43670 1118.06941
|
|
350.0000 -88.80018 -83.57538 5.22479 2.71820 -83.78979 1109.88418
|
|
355.0000 -89.33041 -83.44315 5.88726 2.74569 -83.47372 1163.10640
|
|
360.0000 -90.22422 -83.72582 6.49839 2.74448 -83.48759 1237.34964
|
|
365.0000 -89.36311 -84.53408 4.82903 2.74664 -83.46281 1188.39067
|
|
370.0000 -90.13530 -85.65598 4.47932 2.56478 -85.55424 1055.38477
|
|
375.0000 -89.85748 -85.22474 4.63275 2.53643 -85.88028 969.23472
|
|
380.0000 -89.70836 -83.61997 6.08839 2.64868 -84.58936 1086.81501
|
|
385.0000 -91.27020 -85.56576 5.70444 2.63942 -84.69580 1113.67629
|
|
390.0000 -90.49801 -85.19889 5.29912 2.54256 -85.80972 1055.78576
|
|
395.0000 -90.66590 -85.50441 5.16149 2.63742 -84.71887 1120.88338
|
|
400.0000 -90.25517 -84.60541 5.64976 2.68193 -84.20700 1083.31137
|
|
405.0000 -88.91091 -83.92611 4.98479 2.70104 -83.98716 1147.98313
|
|
410.0000 -88.41459 -84.14887 4.26572 2.68591 -84.16120 1110.49832
|
|
415.0000 -90.57138 -85.23951 5.33187 2.64473 -84.63477 1111.49863
|
|
420.0000 -88.96285 -81.80993 7.15292 2.72739 -83.68412 1151.88290
|
|
425.0000 -89.87289 -82.72719 7.14569 2.81111 -82.72136 1213.44759
|
|
430.0000 -89.22404 -82.83693 6.38711 2.88022 -81.92654 1328.91059
|
|
435.0000 -89.11456 -84.48058 4.63397 2.75066 -83.41655 1168.75460
|
|
440.0000 -89.71391 -84.62197 5.09194 2.64444 -84.63806 1065.70374
|
|
445.0000 -90.56021 -86.03212 4.52809 2.58451 -85.32735 997.49797
|
|
450.0000 -89.65442 -85.28438 4.37004 2.60129 -85.13440 1020.63650
|
|
455.0000 -91.08007 -84.92529 6.15478 2.60079 -85.14015 1004.29732
|
|
460.0000 -89.78065 -84.04039 5.74026 2.64591 -84.62126 1049.11719
|
|
465.0000 -90.32460 -84.50309 5.82152 2.61086 -85.02427 1077.02914
|
|
470.0000 -90.55906 -86.14848 4.41058 2.55944 -85.61560 1021.16308
|
|
475.0000 -89.86968 -84.34539 5.52430 2.65055 -84.56779 1123.63846
|
|
480.0000 -90.11077 -86.09523 4.01554 2.61196 -85.01163 1069.71727
|
|
485.0000 -89.08840 -83.99369 5.09472 2.51241 -86.15648 944.99129
|
|
490.0000 -88.33768 -82.26642 6.07126 2.75777 -83.33482 1171.56839
|
|
495.0000 -86.90637 -79.98342 6.92295 2.92750 -81.38286 1331.54850
|
|
500.0000 -90.46721 -84.49820 5.96901 2.83500 -82.44666 1287.12149
|
|
FREEZING PROCESS: loop number 3 T-loop= 1093.0000000000000
|
|
main_MD> interactions number 3 at Temperature= 1093.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.25742 -1.21169 -1.81858
|
|
force_rgl> df(natom) 1.66719 3.09615 -1.96583
|
|
505.0000 -91.74473 -86.04681 5.69792 2.54811 -85.74591 1076.37369
|
|
510.0000 -90.58104 -85.34988 5.23116 2.50262 -86.26913 999.58077
|
|
515.0000 -89.86620 -84.36867 5.49753 2.64567 -84.62393 1098.36831
|
|
520.0000 -90.56714 -84.89746 5.66968 2.63186 -84.78281 1105.40661
|
|
525.0000 -91.14561 -84.93577 6.20984 2.60357 -85.10808 1042.84815
|
|
530.0000 -90.32194 -84.60373 5.71821 2.60899 -85.04581 1040.42505
|
|
535.0000 -89.97418 -85.16226 4.81192 2.58937 -85.27144 1029.35211
|
|
540.0000 -90.77278 -85.24099 5.53179 2.67615 -84.27339 1071.03734
|
|
545.0000 -90.65361 -84.50159 6.15202 2.63967 -84.69297 1078.44353
|
|
550.0000 -89.87340 -85.05220 4.82119 2.62013 -84.91764 1094.91155
|
|
555.0000 -90.36034 -85.23999 5.12035 2.58794 -85.28788 1025.68215
|
|
560.0000 -89.41494 -85.28931 4.12563 2.62818 -84.82516 1020.34519
|
|
565.0000 -90.36414 -85.52240 4.84173 2.61419 -84.98598 1018.53812
|
|
570.0000 -90.75624 -85.19597 5.56026 2.59127 -85.24962 1029.67812
|
|
575.0000 -89.84728 -83.21371 6.63357 2.58698 -85.29891 1031.51225
|
|
580.0000 -91.59288 -85.86961 5.72327 2.57690 -85.41481 1061.27295
|
|
585.0000 -90.54848 -83.80420 6.74429 2.55654 -85.64899 1010.03419
|
|
590.0000 -90.15465 -84.16428 5.99037 2.57516 -85.43480 1045.14954
|
|
595.0000 -90.32494 -85.43193 4.89301 2.67824 -84.24938 1162.21436
|
|
600.0000 -90.75374 -85.70102 5.05272 2.54894 -85.73640 1009.55339
|
|
605.0000 -90.23884 -85.41243 4.82641 2.62130 -84.90424 1044.85155
|
|
610.0000 -90.06851 -84.49196 5.57655 2.62576 -84.85292 1081.25259
|
|
615.0000 -90.39876 -83.28623 7.11253 2.72180 -83.74844 1138.15146
|
|
620.0000 -90.46275 -85.43350 5.02926 2.70618 -83.92805 1116.56996
|
|
625.0000 -90.36858 -84.51749 5.85108 2.58745 -85.29347 1009.22246
|
|
630.0000 -91.63035 -86.89163 4.73872 2.59471 -85.21004 1015.28242
|
|
635.0000 -91.76782 -86.96405 4.80377 2.45901 -86.77067 945.32053
|
|
640.0000 -90.45663 -85.20615 5.25049 2.52118 -86.05565 998.00221
|
|
645.0000 -89.34835 -84.81689 4.53146 2.63487 -84.74822 1031.66627
|
|
650.0000 -92.25170 -85.92027 6.33143 2.62308 -84.88377 1096.77388
|
|
655.0000 -90.89888 -84.70241 6.19647 2.59735 -85.17970 1057.32905
|
|
660.0000 -88.56099 -84.01230 4.54869 2.66798 -84.36737 1092.91566
|
|
665.0000 -89.88689 -84.97053 4.91636 2.66479 -84.40403 1053.11058
|
|
670.0000 -90.59140 -84.83297 5.75843 2.55627 -85.65211 982.15304
|
|
675.0000 -89.38317 -83.83589 5.54728 2.63590 -84.73629 1098.07971
|
|
680.0000 -91.51107 -86.01344 5.49763 2.59955 -85.15439 1055.73225
|
|
685.0000 -90.44348 -85.04800 5.39548 2.51183 -86.16319 968.01940
|
|
690.0000 -88.76375 -84.00374 4.76001 2.71769 -83.79569 1125.19942
|
|
695.0000 -91.51495 -86.18228 5.33268 2.67614 -84.27357 1118.76232
|
|
700.0000 -90.58114 -84.78275 5.79838 2.53134 -85.93883 991.34208
|
|
705.0000 -89.67155 -83.79379 5.87776 2.65932 -84.46704 1136.26062
|
|
710.0000 -89.75443 -84.61615 5.13828 2.68239 -84.20164 1087.36651
|
|
715.0000 -90.60896 -85.56354 5.04542 2.58377 -85.33581 1042.79978
|
|
720.0000 -91.47599 -86.24749 5.22850 2.56159 -85.59094 1007.51652
|
|
725.0000 -90.35474 -85.06541 5.28933 2.54312 -85.80333 1012.94094
|
|
730.0000 -89.55403 -85.57123 3.98280 2.59847 -85.16680 1011.50481
|
|
735.0000 -90.28843 -85.35633 4.93210 2.63265 -84.77372 1068.53109
|
|
740.0000 -91.28954 -85.70842 5.58112 2.57620 -85.42283 1020.08902
|
|
745.0000 -90.73743 -84.58026 6.15718 2.60468 -85.09534 1046.92040
|
|
750.0000 -91.25942 -85.06857 6.19085 2.61384 -84.99004 1071.74191
|
|
FREEZING PROCESS: loop number 4 T-loop= 1068.0000000000000
|
|
main_MD> interactions number 4 at Temperature= 1068.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.81847 0.29420 0.93966
|
|
force_rgl> df(natom) -1.25685 -0.89169 2.63246
|
|
755.0000 -91.42741 -85.65455 5.77286 2.58620 -85.30789 1082.24772
|
|
760.0000 -91.38585 -86.15896 5.22688 2.52896 -85.96612 1031.97183
|
|
765.0000 -90.48068 -86.94756 3.53312 2.45954 -86.76449 937.46959
|
|
770.0000 -91.23302 -85.67136 5.56166 2.43787 -87.01372 888.04594
|
|
775.0000 -89.79445 -83.64581 6.14863 2.63359 -84.76289 1068.37180
|
|
780.0000 -90.85290 -85.00148 5.85141 2.63749 -84.71802 1087.75631
|
|
785.0000 -91.20474 -85.70902 5.49572 2.59265 -85.23366 1053.09577
|
|
790.0000 -90.14653 -85.90420 4.24233 2.55754 -85.63744 997.92588
|
|
795.0000 -90.69324 -85.13713 5.55611 2.55254 -85.69498 983.99432
|
|
800.0000 -90.28922 -85.52907 4.76014 2.59509 -85.20564 1040.82357
|
|
805.0000 -89.46072 -83.52772 5.93299 2.70495 -83.94219 1145.51351
|
|
810.0000 -89.89031 -84.86987 5.02043 2.63846 -84.70685 1093.22119
|
|
815.0000 -90.42151 -85.27703 5.14448 2.68381 -84.18539 1124.23208
|
|
820.0000 -90.50410 -84.24524 6.25887 2.56320 -85.57239 976.58923
|
|
825.0000 -90.52472 -85.51805 5.00667 2.63741 -84.71900 1074.35573
|
|
830.0000 -89.88593 -84.84958 5.03636 2.60101 -85.13754 1019.71703
|
|
835.0000 -89.63341 -82.77305 6.86036 2.70821 -83.90477 1141.22674
|
|
840.0000 -89.30967 -84.08264 5.22704 2.81218 -82.70910 1249.29488
|
|
845.0000 -89.88696 -85.13655 4.75041 2.62610 -84.84901 1104.55691
|
|
850.0000 -89.90157 -83.61287 6.28870 2.65333 -84.53586 1048.97401
|
|
855.0000 -88.70887 -84.42668 4.28219 2.72657 -83.69355 1195.71037
|
|
860.0000 -91.15277 -83.74277 7.41000 2.68828 -84.13395 1104.33942
|
|
865.0000 -90.12331 -84.51373 5.60958 2.73087 -83.64413 1186.03701
|
|
870.0000 -89.75645 -84.28579 5.47066 2.67647 -84.26970 1117.49026
|
|
875.0000 -89.08986 -84.29471 4.79516 2.70583 -83.93214 1147.34851
|
|
880.0000 -89.00478 -83.17376 5.83102 2.70076 -83.99042 1120.01095
|
|
885.0000 -89.45765 -84.03492 5.42273 2.69296 -84.08013 1091.04654
|
|
890.0000 -90.38145 -84.50128 5.88017 2.66493 -84.40241 1134.57014
|
|
895.0000 -88.42460 -83.77799 4.64661 2.70811 -83.90593 1088.88948
|
|
900.0000 -90.95571 -84.92833 6.02738 2.59442 -85.21334 1050.48476
|
|
905.0000 -91.25405 -84.06283 7.19122 2.61261 -85.00419 1082.74099
|
|
910.0000 -89.56840 -84.09510 5.47331 2.67957 -84.23407 1089.55628
|
|
915.0000 -90.41508 -83.78201 6.63306 2.72868 -83.66935 1175.11852
|
|
920.0000 -89.45078 -84.51536 4.93543 2.71006 -83.88348 1151.10635
|
|
925.0000 -91.52759 -85.97294 5.55465 2.58560 -85.31478 1033.22201
|
|
930.0000 -89.98360 -85.28048 4.70312 2.54346 -85.79944 1016.16245
|
|
935.0000 -90.09989 -83.84515 6.25474 2.67307 -84.30884 1091.26383
|
|
940.0000 -88.89625 -83.98691 4.90934 2.67253 -84.31508 1100.23812
|
|
945.0000 -89.20263 -84.22692 4.97570 2.66677 -84.38130 1084.38388
|
|
950.0000 -89.49533 -83.90251 5.59282 2.69456 -84.06172 1113.40533
|
|
955.0000 -89.49595 -82.76446 6.73149 2.70417 -83.95121 1176.04876
|
|
960.0000 -87.25923 -81.66205 5.59717 2.80498 -82.79190 1199.81932
|
|
965.0000 -89.77185 -85.16423 4.60762 2.75691 -83.34465 1131.32015
|
|
970.0000 -89.73050 -85.17768 4.55282 2.58950 -85.26992 1006.65093
|
|
975.0000 -90.68839 -86.01770 4.67069 2.53473 -85.89977 982.23588
|
|
980.0000 -89.85681 -84.83352 5.02329 2.63526 -84.74372 1076.43980
|
|
985.0000 -91.11945 -84.68646 6.43299 2.64707 -84.60789 1061.46519
|
|
990.0000 -89.63275 -84.65304 4.97971 2.59020 -85.26184 1042.09336
|
|
995.0000 -90.46256 -84.41225 6.05031 2.69186 -84.09280 1137.57869
|
|
1000.0000 -89.91437 -84.47131 5.44306 2.63605 -84.73457 1078.71937
|
|
FREEZING PROCESS: loop number 5 T-loop= 1043.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1043.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.20121 -4.72710 3.07233
|
|
force_rgl> df(natom) -1.74800 0.19903 0.17005
|
|
1005.0000 -90.13390 -83.97499 6.15890 2.67876 -84.24339 1133.13036
|
|
1010.0000 -90.35254 -84.82305 5.52950 2.58217 -85.35428 1030.94835
|
|
1015.0000 -91.17551 -85.82445 5.35106 2.60721 -85.06621 1091.44569
|
|
1020.0000 -90.93664 -86.60590 4.33075 2.44583 -86.92223 909.20280
|
|
1025.0000 -90.22892 -85.65828 4.57064 2.52020 -86.06693 1064.79557
|
|
1030.0000 -90.90613 -86.46703 4.43910 2.53520 -85.89436 1053.27097
|
|
1035.0000 -90.62188 -85.63516 4.98672 2.47804 -86.55171 915.01591
|
|
1040.0000 -90.65647 -85.33298 5.32349 2.58423 -85.33049 1038.56965
|
|
1045.0000 -92.21219 -86.20768 6.00451 2.54175 -85.81909 1032.04173
|
|
1050.0000 -92.35780 -87.45270 4.90511 2.44707 -86.90795 921.54373
|
|
1055.0000 -91.28126 -86.74983 4.53143 2.51797 -86.09255 968.82622
|
|
1060.0000 -91.23263 -85.24627 5.98636 2.60699 -85.06878 1080.16384
|
|
1065.0000 -90.12596 -86.08609 4.03987 2.56781 -85.51933 1013.36947
|
|
1070.0000 -91.59515 -86.29226 5.30289 2.51929 -86.07742 958.53493
|
|
1075.0000 -90.05542 -85.16357 4.89185 2.59242 -85.23638 1027.55970
|
|
1080.0000 -91.37654 -86.95611 4.42044 2.52231 -86.04263 964.13687
|
|
1085.0000 -91.64706 -87.31872 4.32835 2.39392 -87.51917 850.91966
|
|
1090.0000 -91.77040 -86.50428 5.26612 2.49384 -86.37004 956.28070
|
|
1095.0000 -90.85197 -84.37066 6.48131 2.55743 -85.63876 1030.53736
|
|
1100.0000 -91.18833 -86.60396 4.58437 2.57639 -85.42069 1018.28557
|
|
1105.0000 -90.18120 -85.10369 5.07750 2.58134 -85.36376 990.43142
|
|
1110.0000 -90.61943 -86.32763 4.29180 2.52849 -85.97155 1020.84245
|
|
1115.0000 -89.98901 -85.86834 4.12067 2.47030 -86.64079 938.97880
|
|
1120.0000 -90.18484 -84.87815 5.30669 2.56054 -85.60294 1035.26573
|
|
1125.0000 -90.72548 -85.53805 5.18743 2.59193 -85.24200 1049.85738
|
|
1130.0000 -90.97912 -85.65339 5.32573 2.53967 -85.84296 1015.01524
|
|
1135.0000 -90.19263 -85.10864 5.08400 2.59115 -85.25098 1040.05306
|
|
1140.0000 -90.00402 -84.34418 5.65985 2.65932 -84.46693 1077.42939
|
|
1145.0000 -91.02486 -85.47235 5.55251 2.65562 -84.50953 1116.84987
|
|
1150.0000 -91.17253 -85.70969 5.46284 2.53254 -85.92498 969.09826
|
|
1155.0000 -89.58137 -85.61929 3.96208 2.54567 -85.77399 978.23727
|
|
1160.0000 -90.81870 -85.91104 4.90766 2.60534 -85.08780 1015.27729
|
|
1165.0000 -90.00585 -83.74593 6.25993 2.60536 -85.08757 1027.68851
|
|
1170.0000 -89.78742 -84.31729 5.47013 2.70701 -83.91858 1153.83229
|
|
1175.0000 -90.48531 -84.86212 5.62319 2.54200 -85.81615 972.04923
|
|
1180.0000 -90.16521 -85.62753 4.53768 2.57635 -85.42113 1035.67173
|
|
1185.0000 -90.90740 -85.76849 5.13891 2.54585 -85.77193 1023.87584
|
|
1190.0000 -90.20803 -85.66106 4.54697 2.60391 -85.10417 1092.87584
|
|
1195.0000 -89.94010 -84.00410 5.93600 2.66712 -84.37727 1134.08914
|
|
1200.0000 -90.60747 -83.94741 6.66006 2.75649 -83.34953 1214.35447
|
|
1205.0000 -90.44459 -87.01427 3.43032 2.58139 -85.36324 1008.67539
|
|
1210.0000 -91.10455 -86.45936 4.64520 2.53670 -85.87717 1025.81334
|
|
1215.0000 -90.84584 -85.38814 5.45770 2.57192 -85.47215 1024.17367
|
|
1220.0000 -90.85833 -85.33826 5.52007 2.62409 -84.87212 998.38809
|
|
1225.0000 -91.14169 -86.67638 4.46531 2.56743 -85.52373 989.51887
|
|
1230.0000 -91.29981 -86.49046 4.80935 2.46627 -86.68708 898.96619
|
|
1235.0000 -89.15666 -83.88219 5.27447 2.54045 -85.83407 1004.07520
|
|
1240.0000 -90.03401 -84.29381 5.74020 2.64253 -84.66006 1087.78308
|
|
1245.0000 -90.00339 -84.48139 5.52199 2.66303 -84.42432 1098.23084
|
|
1250.0000 -90.10659 -84.57631 5.53028 2.74220 -83.51386 1149.26183
|
|
FREEZING PROCESS: loop number 6 T-loop= 1018.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1018.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.08089 2.59207 0.25175
|
|
force_rgl> df(natom) 0.44186 5.16579 0.18770
|
|
1255.0000 -90.98799 -86.13904 4.84895 2.58765 -85.29125 1062.00788
|
|
1260.0000 -90.73370 -86.05685 4.67686 2.52930 -85.96221 967.25840
|
|
1265.0000 -90.66014 -86.22818 4.43195 2.50430 -86.24975 984.79301
|
|
1270.0000 -90.79645 -85.30028 5.49617 2.53716 -85.87186 977.40967
|
|
1275.0000 -91.61505 -86.60744 5.00761 2.52372 -86.02639 947.95104
|
|
1280.0000 -90.55009 -83.95777 6.59233 2.58564 -85.31433 1047.58330
|
|
1285.0000 -91.29377 -85.27941 6.01435 2.68142 -84.21277 1051.60332
|
|
1290.0000 -90.41377 -83.82171 6.59207 2.63934 -84.69680 1072.43935
|
|
1295.0000 -91.66864 -86.95352 4.71512 2.61216 -85.00937 1090.62881
|
|
1300.0000 -90.79810 -85.88552 4.91258 2.47805 -86.55165 944.42288
|
|
1305.0000 -90.77470 -84.91225 5.86245 2.62984 -84.80600 1058.22001
|
|
1310.0000 -90.39875 -84.98905 5.40970 2.72771 -83.68050 1139.45395
|
|
1315.0000 -91.28147 -85.53242 5.74906 2.55295 -85.69021 1010.02671
|
|
1320.0000 -90.40779 -85.41679 4.99100 2.58844 -85.28210 1016.04116
|
|
1325.0000 -91.03651 -85.23780 5.79872 2.59639 -85.19075 1009.84491
|
|
1330.0000 -89.35569 -84.27541 5.08028 2.61492 -84.97755 1018.92004
|
|
1335.0000 -91.12486 -85.55440 5.57047 2.67371 -84.30146 1090.10050
|
|
1340.0000 -91.08767 -84.53245 6.55522 2.62713 -84.83723 1127.01754
|
|
1345.0000 -89.00016 -83.61218 5.38798 2.67399 -84.29828 1070.20324
|
|
1350.0000 -90.70695 -84.82734 5.87961 2.74055 -83.53286 1152.94070
|
|
1355.0000 -91.05803 -86.78330 4.27473 2.54533 -85.77785 1006.56780
|
|
1360.0000 -90.79490 -85.42218 5.37273 2.53644 -85.88016 1001.33570
|
|
1365.0000 -89.61700 -83.23191 6.38509 2.58404 -85.33268 1035.41581
|
|
1370.0000 -89.12498 -83.70341 5.42158 2.78208 -83.05524 1164.35683
|
|
1375.0000 -89.14218 -84.73288 4.40930 2.71380 -83.84041 1102.41800
|
|
1380.0000 -89.68269 -85.25816 4.42453 2.63840 -84.70760 1028.48372
|
|
1385.0000 -89.92104 -84.50690 5.41413 2.61065 -85.02671 994.39290
|
|
1390.0000 -90.79660 -85.31135 5.48525 2.58720 -85.29643 1065.48605
|
|
1395.0000 -91.26659 -85.86821 5.39837 2.55513 -85.66519 1056.63960
|
|
1400.0000 -90.38337 -85.35598 5.02739 2.50532 -86.23807 981.10520
|
|
1405.0000 -89.50885 -84.48543 5.02341 2.63237 -84.77688 1101.14058
|
|
1410.0000 -90.02683 -83.76407 6.26276 2.68188 -84.20749 1141.83960
|
|
1415.0000 -89.42450 -84.13817 5.28633 2.67067 -84.33644 1116.06260
|
|
1420.0000 -90.90822 -84.17511 6.73311 2.64488 -84.63301 1056.50926
|
|
1425.0000 -90.52154 -84.58531 5.93623 2.72686 -83.69025 1156.83257
|
|
1430.0000 -90.99468 -85.29684 5.69784 2.63634 -84.73125 1074.43712
|
|
1435.0000 -92.44398 -87.25245 5.19152 2.47254 -86.61507 919.56717
|
|
1440.0000 -92.15716 -87.56864 4.58851 2.41112 -87.32139 878.66885
|
|
1445.0000 -91.27129 -87.12668 4.14461 2.44839 -86.89277 936.37997
|
|
1450.0000 -91.34775 -86.44019 4.90757 2.43906 -87.00006 929.22667
|
|
1455.0000 -91.36425 -86.83012 4.53412 2.55169 -85.70475 1018.15120
|
|
1460.0000 -90.46866 -85.02585 5.44280 2.54757 -85.75211 982.07354
|
|
1465.0000 -89.47867 -83.18185 6.29682 2.74277 -83.50726 1139.06401
|
|
1470.0000 -91.14379 -83.74157 7.40221 2.78997 -82.96444 1215.72263
|
|
1475.0000 -89.95436 -83.97310 5.98127 2.74635 -83.46616 1185.10417
|
|
1480.0000 -90.34977 -85.85097 4.49881 2.61260 -85.00430 1087.92985
|
|
1485.0000 -89.54901 -84.47447 5.07454 2.62058 -84.91252 1082.80027
|
|
1490.0000 -90.95719 -85.00559 5.95160 2.64311 -84.65341 1028.48085
|
|
1495.0000 -91.05591 -86.83714 4.21877 2.52919 -85.96348 988.04540
|
|
1500.0000 -90.31444 -86.29731 4.01713 2.44566 -86.92411 919.72316
|
|
FREEZING PROCESS: loop number 7 T-loop= 993.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 993.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.76349 2.62565 2.93653
|
|
force_rgl> df(natom) -0.67641 0.19100 1.51737
|
|
1505.0000 -90.16951 -85.18139 4.98812 2.58649 -85.30452 1010.42659
|
|
1510.0000 -91.35735 -86.58320 4.77416 2.59003 -85.26382 1022.09707
|
|
1515.0000 -91.88973 -87.76872 4.12102 2.43534 -87.04284 910.12386
|
|
1520.0000 -91.39125 -86.37094 5.02031 2.47694 -86.56440 937.63605
|
|
1525.0000 -91.18863 -85.81531 5.37333 2.48360 -86.48785 943.60228
|
|
1530.0000 -90.29491 -85.21096 5.08395 2.50490 -86.24288 958.27040
|
|
1535.0000 -90.70288 -85.72131 4.98158 2.56511 -85.55047 1033.79641
|
|
1540.0000 -89.35158 -83.56616 5.78542 2.70069 -83.99126 1162.07361
|
|
1545.0000 -90.02568 -84.29080 5.73488 2.66979 -84.34658 1126.70990
|
|
1550.0000 -90.94812 -84.48945 6.45867 2.67602 -84.27488 1109.39378
|
|
1555.0000 -90.97398 -85.84382 5.13015 2.59862 -85.16501 1018.70252
|
|
1560.0000 -90.20375 -86.21584 3.98791 2.51562 -86.11956 923.15662
|
|
1565.0000 -90.42466 -85.91496 4.50970 2.55206 -85.70051 1004.25430
|
|
1570.0000 -91.73686 -87.25639 4.48047 2.49757 -86.32715 999.09160
|
|
1575.0000 -91.55345 -86.94220 4.61125 2.48408 -86.48232 958.02236
|
|
1580.0000 -91.68755 -86.63082 5.05674 2.44871 -86.88906 899.04000
|
|
1585.0000 -92.13287 -86.71696 5.41591 2.45755 -86.78737 901.44408
|
|
1590.0000 -92.95112 -87.73119 5.21993 2.42026 -87.21621 965.25711
|
|
1595.0000 -92.47405 -87.85953 4.61452 2.37379 -87.75072 870.37345
|
|
1600.0000 -90.80508 -86.55354 4.25155 2.40089 -87.43903 885.47566
|
|
1605.0000 -90.93227 -86.51775 4.41452 2.49027 -86.41105 972.41678
|
|
1610.0000 -91.24899 -86.42631 4.82269 2.46885 -86.65750 941.57623
|
|
1615.0000 -92.02913 -86.11007 5.91906 2.49478 -86.35922 1029.26223
|
|
1620.0000 -90.40766 -86.51910 3.88855 2.45282 -86.84184 945.72773
|
|
1625.0000 -91.94174 -86.24973 5.69201 2.56713 -85.52714 994.40568
|
|
1630.0000 -90.91739 -85.98652 4.93087 2.58885 -85.27743 1029.70412
|
|
1635.0000 -91.30217 -84.87707 6.42510 2.54372 -85.79643 983.18063
|
|
1640.0000 -89.86212 -85.27535 4.58677 2.66136 -84.44351 1045.62397
|
|
1645.0000 -90.99067 -85.58652 5.40414 2.52607 -85.99940 971.25047
|
|
1650.0000 -92.44239 -87.73587 4.70652 2.46782 -86.66925 963.62868
|
|
1655.0000 -90.23777 -85.87739 4.36038 2.50871 -86.19910 955.60191
|
|
1660.0000 -90.96219 -86.57307 4.38913 2.48449 -86.47753 925.34662
|
|
1665.0000 -91.72557 -86.43974 5.28583 2.41601 -87.26508 896.80010
|
|
1670.0000 -89.68982 -84.61212 5.07769 2.53518 -85.89468 1020.19338
|
|
1675.0000 -89.74778 -83.92323 5.82455 2.67996 -84.22957 1136.27708
|
|
1680.0000 -90.22241 -84.69865 5.52376 2.68498 -84.17188 1159.58278
|
|
1685.0000 -90.70858 -85.07525 5.63333 2.57657 -85.41860 1004.20173
|
|
1690.0000 -88.84384 -83.26478 5.57907 2.66315 -84.42288 1115.04647
|
|
1695.0000 -90.18719 -84.48448 5.70271 2.81684 -82.65546 1235.98225
|
|
1700.0000 -91.24497 -85.97204 5.27293 2.56613 -85.53869 966.69727
|
|
1705.0000 -91.87238 -85.71737 6.15501 2.50262 -86.26903 971.04269
|
|
1710.0000 -90.37269 -84.98199 5.39070 2.60749 -85.06304 1029.85880
|
|
1715.0000 -90.15459 -84.06945 6.08515 2.60097 -85.13800 1028.11401
|
|
1720.0000 -90.92570 -85.29479 5.63091 2.69610 -84.04399 1117.90603
|
|
1725.0000 -89.34212 -84.32419 5.01793 2.64630 -84.61669 1086.88117
|
|
1730.0000 -92.37531 -86.12363 6.25168 2.68065 -84.22163 1093.09103
|
|
1735.0000 -91.67401 -87.08725 4.58675 2.52682 -85.99078 1003.04409
|
|
1740.0000 -91.94008 -87.51573 4.42435 2.45251 -86.84536 931.33951
|
|
1745.0000 -90.66869 -85.76361 4.90509 2.44296 -86.95517 937.79861
|
|
1750.0000 -91.40677 -87.47014 3.93664 2.57122 -85.48018 1038.04484
|
|
FREEZING PROCESS: loop number 8 T-loop= 968.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 968.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.53768 0.61600 2.80204
|
|
force_rgl> df(natom) -3.29621 -2.04676 -1.18338
|
|
1755.0000 -91.74579 -86.65732 5.08847 2.44858 -86.89051 908.84874
|
|
1760.0000 -90.98554 -85.65077 5.33477 2.53788 -85.86353 1003.42376
|
|
1765.0000 -92.84834 -88.06188 4.78645 2.39459 -87.51142 903.64317
|
|
1770.0000 -91.00633 -86.36703 4.63930 2.37922 -87.68820 905.31151
|
|
1775.0000 -90.30740 -85.92619 4.38121 2.48107 -86.51695 923.68923
|
|
1780.0000 -91.36382 -86.37287 4.99094 2.50542 -86.23682 948.47297
|
|
1785.0000 -90.61176 -85.40485 5.20691 2.54292 -85.80557 1018.75662
|
|
1790.0000 -90.62264 -85.90738 4.71526 2.54021 -85.83679 1021.28759
|
|
1795.0000 -90.92012 -84.73729 6.18283 2.57185 -85.47295 1035.11284
|
|
1800.0000 -90.05628 -86.05423 4.00205 2.59613 -85.19369 1026.26450
|
|
1805.0000 -89.79053 -85.82590 3.96462 2.54067 -85.83146 1011.64921
|
|
1810.0000 -91.09619 -86.92761 4.16858 2.54565 -85.77422 971.86607
|
|
1815.0000 -91.05074 -87.01256 4.03818 2.42085 -87.20941 890.68246
|
|
1820.0000 -90.56437 -85.65630 4.90808 2.46916 -86.65384 892.23657
|
|
1825.0000 -91.08249 -86.13618 4.94631 2.57928 -85.38744 1026.57871
|
|
1830.0000 -92.31751 -85.83204 6.48546 2.53727 -85.87064 966.77846
|
|
1835.0000 -91.02948 -86.46583 4.56366 2.46760 -86.67184 948.89322
|
|
1840.0000 -90.75606 -87.32961 3.42645 2.45441 -86.82354 929.56512
|
|
1845.0000 -90.74380 -85.59462 5.14918 2.48441 -86.47852 943.51165
|
|
1850.0000 -89.90293 -85.95959 3.94334 2.54193 -85.81697 989.56410
|
|
1855.0000 -91.13583 -86.35374 4.78209 2.53439 -85.90376 997.35805
|
|
1860.0000 -93.15399 -87.30080 5.85319 2.40882 -87.34785 912.06925
|
|
1865.0000 -90.26958 -85.62224 4.64734 2.47162 -86.62556 918.15269
|
|
1870.0000 -90.62448 -85.78857 4.83591 2.61440 -84.98357 1049.77823
|
|
1875.0000 -90.63550 -87.23574 3.39975 2.52853 -85.97109 965.46771
|
|
1880.0000 -90.81643 -85.85983 4.95660 2.47790 -86.55337 948.36989
|
|
1885.0000 -91.67740 -86.10243 5.57498 2.52980 -85.95652 1008.36806
|
|
1890.0000 -91.14044 -86.23900 4.90144 2.53085 -85.94437 1014.17958
|
|
1895.0000 -90.51066 -84.97744 5.53322 2.53926 -85.84773 998.03125
|
|
1900.0000 -90.63444 -85.05223 5.58221 2.61091 -85.02373 1020.23702
|
|
1905.0000 -89.66131 -84.64406 5.01726 2.62678 -84.84124 1026.81722
|
|
1910.0000 -90.01041 -85.48188 4.52853 2.61445 -84.98299 1040.59983
|
|
1915.0000 -90.68182 -84.77332 5.90850 2.64257 -84.65966 1085.22849
|
|
1920.0000 -90.95216 -86.67939 4.27278 2.55950 -85.61494 1003.87666
|
|
1925.0000 -92.32110 -86.59984 5.72125 2.45899 -86.77078 903.29839
|
|
1930.0000 -91.27608 -87.66252 3.61356 2.44915 -86.88400 921.43798
|
|
1935.0000 -91.90908 -87.35915 4.54993 2.35998 -87.90943 863.77468
|
|
1940.0000 -92.22438 -86.79512 5.42926 2.44493 -86.93255 920.92866
|
|
1945.0000 -91.23755 -86.99590 4.24165 2.53107 -85.94193 978.03629
|
|
1950.0000 -91.57521 -86.71944 4.85576 2.48093 -86.51847 956.18581
|
|
1955.0000 -90.53685 -86.29867 4.23819 2.44360 -86.94778 941.00518
|
|
1960.0000 -92.09852 -87.08983 5.00869 2.41365 -87.29227 921.52022
|
|
1965.0000 -90.83273 -85.86157 4.97116 2.47725 -86.56089 967.55465
|
|
1970.0000 -90.84693 -85.23688 5.61005 2.58386 -85.33477 1060.54401
|
|
1975.0000 -91.58817 -86.94476 4.64341 2.46070 -86.75119 942.60494
|
|
1980.0000 -89.95653 -84.57295 5.38358 2.53876 -85.85344 1007.39004
|
|
1985.0000 -89.85247 -84.32573 5.52674 2.66321 -84.42229 1062.38007
|
|
1990.0000 -89.59072 -84.81587 4.77485 2.67149 -84.32707 1066.02012
|
|
1995.0000 -89.51256 -84.74234 4.77022 2.62737 -84.83443 1011.10246
|
|
2000.0000 -90.35651 -85.11975 5.23676 2.67326 -84.30666 1093.37427
|
|
FREEZING PROCESS: loop number 9 T-loop= 943.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 943.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.92967 -2.54973 1.17487
|
|
force_rgl> df(natom) -1.46361 -1.80376 -0.16014
|
|
2005.0000 -89.16906 -84.37534 4.79372 2.67564 -84.27928 1113.38599
|
|
2010.0000 -91.55896 -85.67338 5.88558 2.55739 -85.63923 1011.45356
|
|
2015.0000 -90.81988 -86.25336 4.56652 2.49272 -86.38292 969.93147
|
|
2020.0000 -91.27680 -87.19863 4.07817 2.48673 -86.45177 950.25944
|
|
2025.0000 -91.59880 -86.99221 4.60659 2.48735 -86.44470 975.19933
|
|
2030.0000 -92.46568 -87.47230 4.99337 2.41632 -87.26154 919.34734
|
|
2035.0000 -91.33526 -87.03160 4.30366 2.40784 -87.35912 866.69703
|
|
2040.0000 -91.69226 -86.48851 5.20375 2.47572 -86.57848 958.04214
|
|
2045.0000 -91.12038 -85.28449 5.83588 2.53299 -85.91984 958.63534
|
|
2050.0000 -89.42376 -85.25860 4.16515 2.60623 -85.07750 1053.99214
|
|
2055.0000 -90.41620 -87.02814 3.38806 2.52418 -86.02108 987.49430
|
|
2060.0000 -92.26654 -87.62253 4.64400 2.37933 -87.68699 857.09632
|
|
2065.0000 -91.67568 -87.78400 3.89168 2.30763 -88.51154 810.14934
|
|
2070.0000 -92.97070 -88.38785 4.58285 2.30066 -88.59169 796.00847
|
|
2075.0000 -93.18027 -88.48656 4.69372 2.28665 -88.75282 783.75062
|
|
2080.0000 -92.16900 -87.78880 4.38020 2.37237 -87.76700 853.85939
|
|
2085.0000 -91.36673 -87.09223 4.27450 2.35026 -88.02132 812.12121
|
|
2090.0000 -90.40480 -86.36623 4.03857 2.44544 -86.92670 935.23434
|
|
2095.0000 -91.66229 -86.73468 4.92762 2.46262 -86.72906 943.12606
|
|
2100.0000 -91.22509 -86.09731 5.12778 2.50850 -86.20145 998.75480
|
|
2105.0000 -90.80782 -85.24126 5.56656 2.53622 -85.88268 979.35907
|
|
2110.0000 -89.92314 -85.50381 4.41933 2.59536 -85.20253 1028.36503
|
|
2115.0000 -89.03346 -84.51996 4.51350 2.58099 -85.36778 1037.32533
|
|
2120.0000 -92.42574 -87.50808 4.91766 2.47823 -86.54960 949.14361
|
|
2125.0000 -92.03283 -87.56984 4.46299 2.45860 -86.77536 993.11238
|
|
2130.0000 -91.68681 -87.73113 3.95568 2.35439 -87.97382 892.24989
|
|
2135.0000 -91.53317 -86.89609 4.63708 2.39623 -87.49260 873.07818
|
|
2140.0000 -92.57111 -87.85752 4.71359 2.40251 -87.42034 904.07103
|
|
2145.0000 -91.19706 -86.81115 4.38591 2.47870 -86.54419 956.69455
|
|
2150.0000 -91.38813 -86.45489 4.93324 2.53488 -85.89813 1011.76685
|
|
2155.0000 -91.12489 -87.31114 3.81375 2.43977 -86.99193 912.46990
|
|
2160.0000 -92.09721 -88.02604 4.07117 2.40008 -87.44833 844.66106
|
|
2165.0000 -92.49510 -88.61261 3.88249 2.31466 -88.43073 820.89916
|
|
2170.0000 -91.44801 -87.93691 3.51110 2.34127 -88.12461 825.57209
|
|
2175.0000 -92.19295 -87.64222 4.55073 2.41875 -87.23366 923.96117
|
|
2180.0000 -93.06644 -88.30622 4.76022 2.33252 -88.22527 822.15907
|
|
2185.0000 -92.72131 -88.38844 4.33288 2.38115 -87.66604 894.67010
|
|
2190.0000 -91.49796 -87.29697 4.20099 2.37477 -87.73942 871.59893
|
|
2195.0000 -90.70389 -86.42779 4.27609 2.50444 -86.24819 935.98646
|
|
2200.0000 -90.88329 -86.54346 4.33983 2.46461 -86.70622 901.18621
|
|
2205.0000 -91.50258 -86.28237 5.22022 2.45829 -86.77889 928.25044
|
|
2210.0000 -91.93648 -88.17292 3.76355 2.42863 -87.12002 901.06601
|
|
2215.0000 -93.77816 -89.41846 4.35970 2.28673 -88.75185 783.46359
|
|
2220.0000 -93.16381 -88.58824 4.57557 2.27265 -88.91379 791.13200
|
|
2225.0000 -92.60102 -87.75501 4.84601 2.31916 -88.37888 825.64408
|
|
2230.0000 -90.48056 -86.87320 3.60737 2.44546 -86.92640 936.05933
|
|
2235.0000 -91.02564 -87.00209 4.02355 2.50347 -86.25936 947.96972
|
|
2240.0000 -92.79316 -87.48237 5.31079 2.42139 -87.20327 906.41311
|
|
2245.0000 -91.60407 -85.69554 5.90852 2.49164 -86.39540 988.27955
|
|
2250.0000 -91.03437 -86.85393 4.18043 2.52000 -86.06921 1030.27977
|
|
FREEZING PROCESS: loop number 10 T-loop= 918.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 918.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.99555 -0.29336 0.58660
|
|
force_rgl> df(natom) -1.43873 -1.49548 -1.12368
|
|
2255.0000 -92.96868 -88.06533 4.90335 2.41619 -87.26305 901.24846
|
|
2260.0000 -90.98550 -86.85635 4.12914 2.40927 -87.34260 879.03095
|
|
2265.0000 -92.28925 -86.99513 5.29413 2.49493 -86.35750 997.17742
|
|
2270.0000 -90.84415 -85.37308 5.47108 2.48361 -86.48776 984.74744
|
|
2275.0000 -90.68933 -85.37414 5.31519 2.56791 -85.51828 1032.31114
|
|
2280.0000 -91.21928 -87.04815 4.17113 2.46390 -86.71438 965.42810
|
|
2285.0000 -91.71088 -87.41533 4.29555 2.39534 -87.50278 890.55899
|
|
2290.0000 -91.21955 -86.10982 5.10973 2.42862 -87.12009 930.15077
|
|
2295.0000 -90.25961 -85.37402 4.88559 2.56759 -85.52185 995.77000
|
|
2300.0000 -92.47561 -88.73073 3.74488 2.44211 -86.96502 881.57187
|
|
2305.0000 -92.70703 -86.66502 6.04201 2.41691 -87.25476 899.43012
|
|
2310.0000 -91.10017 -87.76161 3.33855 2.45294 -86.84044 915.32767
|
|
2315.0000 -92.38003 -86.86706 5.51298 2.43289 -87.07102 925.35964
|
|
2320.0000 -91.85378 -87.52932 4.32446 2.41454 -87.28203 905.52631
|
|
2325.0000 -91.88019 -88.00304 3.87714 2.33149 -88.23713 856.32293
|
|
2330.0000 -91.37919 -86.37223 5.00696 2.41665 -87.25781 891.43094
|
|
2335.0000 -91.19171 -85.85244 5.33928 2.50287 -86.26624 981.95951
|
|
2340.0000 -91.32913 -86.49415 4.83497 2.53498 -85.89691 992.57619
|
|
2345.0000 -91.05581 -86.56326 4.49255 2.50997 -86.18455 976.47207
|
|
2350.0000 -92.23993 -86.92980 5.31012 2.48449 -86.47761 932.18591
|
|
2355.0000 -92.45161 -87.52942 4.92219 2.44517 -86.92976 912.97257
|
|
2360.0000 -91.54377 -86.50966 5.03411 2.47328 -86.60649 978.85334
|
|
2365.0000 -91.06676 -86.76673 4.30003 2.49658 -86.33852 960.60238
|
|
2370.0000 -91.38228 -85.89321 5.48907 2.49252 -86.38528 966.31630
|
|
2375.0000 -91.25588 -85.60649 5.64938 2.51823 -86.08951 980.74708
|
|
2380.0000 -91.10974 -85.71913 5.39061 2.55381 -85.68041 993.98507
|
|
2385.0000 -90.61640 -85.44335 5.17305 2.56030 -85.60578 1015.87699
|
|
2390.0000 -90.86975 -86.33234 4.53741 2.47675 -86.56660 986.87011
|
|
2395.0000 -92.87446 -87.23949 5.63497 2.52679 -85.99107 1029.16906
|
|
2400.0000 -92.07233 -88.57987 3.49246 2.35842 -87.92740 850.98440
|
|
2405.0000 -92.85752 -88.62328 4.23424 2.33906 -88.15008 841.45225
|
|
2410.0000 -92.13206 -87.64406 4.48800 2.33272 -88.22296 842.63312
|
|
2415.0000 -92.93966 -88.25662 4.68304 2.34249 -88.11059 843.44818
|
|
2420.0000 -91.69776 -87.83892 3.85884 2.35761 -87.93675 869.12371
|
|
2425.0000 -91.52578 -86.05749 5.46828 2.43358 -87.06307 943.99259
|
|
2430.0000 -90.95552 -86.62091 4.33460 2.51321 -86.14724 961.21090
|
|
2435.0000 -91.84681 -86.88603 4.96078 2.41998 -87.21949 880.63778
|
|
2440.0000 -92.12437 -87.09166 5.03270 2.37474 -87.73978 855.50179
|
|
2445.0000 -90.48914 -85.11586 5.37328 2.51720 -86.10136 970.94938
|
|
2450.0000 -89.76589 -84.01964 5.74625 2.68681 -84.15089 1075.97467
|
|
2455.0000 -91.20898 -84.75550 6.45348 2.69665 -84.03763 1098.55690
|
|
2460.0000 -90.38739 -85.36658 5.02081 2.60392 -85.10413 1063.94693
|
|
2465.0000 -89.88817 -85.61952 4.26865 2.50907 -86.19492 985.89280
|
|
2470.0000 -90.79748 -86.49272 4.30476 2.53037 -85.94998 964.58186
|
|
2475.0000 -91.24620 -86.89858 4.34762 2.46245 -86.73105 956.05266
|
|
2480.0000 -91.37342 -86.46699 4.90643 2.45931 -86.76711 917.51816
|
|
2485.0000 -91.89272 -86.88404 5.00868 2.47042 -86.63943 906.51894
|
|
2490.0000 -90.24214 -86.70413 3.53801 2.44109 -86.97672 855.96303
|
|
2495.0000 -90.80822 -86.38386 4.42435 2.45376 -86.83097 944.96845
|
|
2500.0000 -91.35133 -86.79514 4.55619 2.46569 -86.69374 911.42062
|
|
FREEZING PROCESS: loop number 11 T-loop= 893.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 893.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.04150 1.31634 0.30315
|
|
force_rgl> df(natom) -0.27639 0.49890 1.91923
|
|
2505.0000 -92.12792 -87.33184 4.79608 2.42262 -87.18911 927.23999
|
|
2510.0000 -91.22764 -88.25288 2.97476 2.36115 -87.89608 849.70152
|
|
2515.0000 -92.90850 -89.17953 3.72896 2.33476 -88.19949 858.71512
|
|
2520.0000 -92.48218 -88.11005 4.37213 2.31061 -88.47730 808.17122
|
|
2525.0000 -91.08970 -85.88121 5.20849 2.43285 -87.07146 907.35841
|
|
2530.0000 -91.79474 -86.55548 5.23926 2.49764 -86.32635 956.57831
|
|
2535.0000 -92.78458 -88.44158 4.34300 2.41364 -87.29238 921.22265
|
|
2540.0000 -92.03799 -87.64144 4.39655 2.34903 -88.03540 866.67023
|
|
2545.0000 -92.31398 -89.30726 3.00672 2.35693 -87.94457 867.21679
|
|
2550.0000 -92.15606 -87.97196 4.18410 2.33410 -88.20710 819.29952
|
|
2555.0000 -92.12172 -86.87673 5.24499 2.34183 -88.11824 834.29612
|
|
2560.0000 -91.69525 -86.54074 5.15452 2.48114 -86.51607 974.14806
|
|
2565.0000 -93.29647 -89.55879 3.73768 2.32609 -88.29924 834.88690
|
|
2570.0000 -92.97566 -89.13652 3.83914 2.25650 -89.09949 790.90732
|
|
2575.0000 -91.68941 -87.50347 4.18593 2.28490 -88.77290 806.79925
|
|
2580.0000 -91.29954 -86.46081 4.83873 2.40573 -87.38336 893.49561
|
|
2585.0000 -92.41268 -88.33981 4.07288 2.37494 -87.73747 855.82580
|
|
2590.0000 -92.52710 -88.47374 4.05336 2.35715 -87.94204 847.35741
|
|
2595.0000 -92.42277 -88.61217 3.81060 2.35364 -87.98241 810.88706
|
|
2600.0000 -92.30146 -88.50782 3.79364 2.28448 -88.77775 808.54927
|
|
2605.0000 -92.70543 -88.05009 4.65534 2.41009 -87.33320 887.73699
|
|
2610.0000 -93.22017 -88.74476 4.47541 2.33753 -88.16762 848.96345
|
|
2615.0000 -92.29119 -88.25893 4.03226 2.27073 -88.93592 833.47797
|
|
2620.0000 -91.84536 -87.56700 4.27837 2.37218 -87.76913 856.32912
|
|
2625.0000 -91.25077 -88.28214 2.96863 2.42738 -87.13437 889.73094
|
|
2630.0000 -93.32196 -89.20826 4.11370 2.29716 -88.63194 791.88840
|
|
2635.0000 -92.73675 -88.90716 3.82959 2.23990 -89.29049 750.01852
|
|
2640.0000 -93.65651 -89.12877 4.52774 2.22584 -89.45215 754.96986
|
|
2645.0000 -92.53001 -87.98036 4.54965 2.35226 -87.99826 893.63308
|
|
2650.0000 -92.17001 -87.78843 4.38158 2.47125 -86.62983 950.43288
|
|
2655.0000 -92.83802 -86.94526 5.89276 2.43449 -87.05260 943.55397
|
|
2660.0000 -92.04038 -87.26379 4.77659 2.46241 -86.73149 951.13151
|
|
2665.0000 -93.15759 -89.19730 3.96028 2.38607 -87.60939 889.11317
|
|
2670.0000 -91.77322 -87.32420 4.44903 2.32388 -88.32470 808.61317
|
|
2675.0000 -93.03224 -88.58381 4.44843 2.35389 -87.97957 858.00994
|
|
2680.0000 -91.34317 -85.26355 6.07962 2.44781 -86.89941 960.05487
|
|
2685.0000 -90.64384 -86.51636 4.12748 2.60027 -85.14604 1029.77237
|
|
2690.0000 -90.11433 -85.71575 4.39858 2.53353 -85.91362 911.26370
|
|
2695.0000 -90.28384 -85.53354 4.75031 2.57961 -85.38366 991.19111
|
|
2700.0000 -90.45904 -86.23068 4.22836 2.52834 -85.97324 947.89538
|
|
2705.0000 -92.28505 -88.09516 4.18989 2.37944 -87.68570 860.54826
|
|
2710.0000 -91.27693 -86.78715 4.48978 2.41336 -87.29556 907.52993
|
|
2715.0000 -92.02505 -87.95498 4.07007 2.41791 -87.24331 914.24182
|
|
2720.0000 -92.16998 -88.80817 3.36181 2.26712 -88.97736 791.27912
|
|
2725.0000 -91.59413 -87.44674 4.14739 2.28147 -88.81237 777.82717
|
|
2730.0000 -91.61010 -87.18037 4.42973 2.45812 -86.78088 943.20928
|
|
2735.0000 -93.05160 -87.61442 5.43718 2.37081 -87.78492 861.64948
|
|
2740.0000 -92.57201 -89.41898 3.15303 2.24792 -89.19823 762.51820
|
|
2745.0000 -92.94303 -88.52709 4.41594 2.30205 -88.57569 767.13202
|
|
2750.0000 -91.64788 -87.25689 4.39100 2.36144 -87.89267 913.65853
|
|
FREEZING PROCESS: loop number 12 T-loop= 868.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 868.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.91655 -1.24098 -0.82234
|
|
force_rgl> df(natom) -0.19756 -1.39416 0.06515
|
|
2755.0000 -93.20761 -89.26757 3.94004 2.29313 -88.67827 846.26087
|
|
2760.0000 -92.97516 -89.34451 3.63066 2.26192 -89.03720 819.08273
|
|
2765.0000 -92.40981 -88.69794 3.71186 2.28248 -88.80078 784.49309
|
|
2770.0000 -92.55085 -87.77782 4.77303 2.30875 -88.49870 818.81640
|
|
2775.0000 -92.63806 -87.88362 4.75444 2.34937 -88.03148 818.95205
|
|
2780.0000 -93.00872 -88.87556 4.13315 2.32027 -88.36613 836.21026
|
|
2785.0000 -92.46237 -88.51708 3.94530 2.24341 -89.25010 745.62840
|
|
2790.0000 -92.69637 -88.54637 4.15000 2.29464 -88.66097 851.37712
|
|
2795.0000 -91.99298 -88.31906 3.67392 2.28498 -88.77199 817.63460
|
|
2800.0000 -93.03271 -88.27307 4.75964 2.34288 -88.10616 840.63381
|
|
2805.0000 -91.72396 -87.90487 3.81909 2.34612 -88.06884 806.56326
|
|
2810.0000 -93.63379 -88.82804 4.80575 2.32947 -88.26036 837.87042
|
|
2815.0000 -93.18022 -89.53356 3.64665 2.20337 -89.71055 740.45336
|
|
2820.0000 -92.86261 -88.24438 4.61823 2.30641 -88.52561 815.48164
|
|
2825.0000 -92.42890 -88.50855 3.92034 2.33779 -88.16469 838.98755
|
|
2830.0000 -92.23862 -88.81489 3.42373 2.29749 -88.62816 800.26815
|
|
2835.0000 -93.66030 -89.59320 4.06710 2.24027 -89.28616 730.18805
|
|
2840.0000 -93.70857 -90.02755 3.68102 2.23069 -89.39633 751.01086
|
|
2845.0000 -93.21555 -89.41589 3.79966 2.25441 -89.12358 757.17484
|
|
2850.0000 -93.09563 -89.63339 3.46225 2.25119 -89.16059 799.44034
|
|
2855.0000 -91.89480 -87.20138 4.69342 2.35560 -87.95983 876.04748
|
|
2860.0000 -93.32844 -88.34625 4.98220 2.34596 -88.07070 855.81726
|
|
2865.0000 -91.73504 -87.28425 4.45079 2.37952 -87.68480 848.59514
|
|
2870.0000 -92.38620 -87.97021 4.41599 2.40342 -87.40991 872.44418
|
|
2875.0000 -91.34460 -86.80009 4.54451 2.32506 -88.31107 790.72895
|
|
2880.0000 -91.62721 -86.70315 4.92406 2.42620 -87.14795 892.26359
|
|
2885.0000 -91.85772 -87.95879 3.89893 2.40583 -87.38225 911.26233
|
|
2890.0000 -91.00807 -87.36028 3.64779 2.36775 -87.82015 863.60908
|
|
2895.0000 -92.00183 -87.64858 4.35325 2.34767 -88.05102 865.03931
|
|
2900.0000 -91.58747 -87.06542 4.52205 2.38567 -87.61409 839.40866
|
|
2905.0000 -91.41585 -86.83511 4.58074 2.41103 -87.32244 854.61051
|
|
2910.0000 -90.83705 -86.29264 4.54441 2.49414 -86.36662 932.60318
|
|
2915.0000 -91.24449 -87.60278 3.64171 2.40546 -87.38640 828.24492
|
|
2920.0000 -92.74112 -88.77254 3.96858 2.30589 -88.53149 817.25322
|
|
2925.0000 -92.12087 -88.14735 3.97351 2.34241 -88.11153 864.47186
|
|
2930.0000 -92.43926 -87.90038 4.53888 2.32594 -88.30098 830.41439
|
|
2935.0000 -93.11175 -88.73726 4.37449 2.33743 -88.16877 832.07311
|
|
2940.0000 -93.36767 -89.77394 3.59373 2.22301 -89.48463 721.47533
|
|
2945.0000 -92.02207 -87.77966 4.24241 2.33365 -88.21233 847.86641
|
|
2950.0000 -91.74742 -86.98399 4.76343 2.42895 -87.11629 906.88023
|
|
2955.0000 -92.07605 -87.78616 4.28988 2.45053 -86.86810 933.05042
|
|
2960.0000 -90.74380 -85.85480 4.88900 2.42647 -87.14482 908.19247
|
|
2965.0000 -91.59431 -87.12299 4.47132 2.49598 -86.34545 953.47629
|
|
2970.0000 -90.52485 -85.74069 4.78416 2.48321 -86.49231 901.51073
|
|
2975.0000 -92.08523 -87.26843 4.81680 2.48260 -86.49933 953.31366
|
|
2980.0000 -91.29735 -86.79350 4.50384 2.43651 -87.02939 896.41268
|
|
2985.0000 -91.90802 -87.69327 4.21475 2.43182 -87.08326 934.28879
|
|
2990.0000 -91.73150 -87.46725 4.26424 2.37545 -87.73159 889.71399
|
|
2995.0000 -91.86239 -87.20920 4.65318 2.39515 -87.50499 882.82937
|
|
3000.0000 -92.24668 -88.70161 3.54507 2.34143 -88.12282 850.96300
|
|
FREEZING PROCESS: loop number 13 T-loop= 843.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 843.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.62231 2.13391 6.07090
|
|
force_rgl> df(natom) -3.49347 1.16905 -0.58032
|
|
3005.0000 -92.22909 -88.55305 3.67604 2.32172 -88.34953 812.55929
|
|
3010.0000 -91.18122 -86.47699 4.70422 2.43421 -87.05578 896.48189
|
|
3015.0000 -91.07723 -86.99356 4.08367 2.40573 -87.38331 896.81985
|
|
3020.0000 -91.50111 -86.71525 4.78586 2.38250 -87.65053 882.99259
|
|
3025.0000 -90.86509 -86.36077 4.50431 2.45746 -86.78847 891.35623
|
|
3030.0000 -92.04295 -87.16700 4.87595 2.39673 -87.48687 840.07341
|
|
3035.0000 -92.75790 -88.22071 4.53719 2.33405 -88.20772 828.07653
|
|
3040.0000 -92.49330 -88.12824 4.36506 2.29698 -88.63397 812.10760
|
|
3045.0000 -92.40885 -87.79068 4.61817 2.38046 -87.67400 859.36191
|
|
3050.0000 -93.15232 -89.23989 3.91244 2.35022 -88.02170 832.57275
|
|
3055.0000 -92.67519 -87.50161 5.17358 2.34779 -88.04970 848.32338
|
|
3060.0000 -92.00502 -88.15968 3.84533 2.34916 -88.03390 836.74266
|
|
3065.0000 -92.63487 -88.83995 3.79492 2.33847 -88.15683 843.32527
|
|
3070.0000 -92.67728 -87.90705 4.77023 2.31904 -88.38030 819.18152
|
|
3075.0000 -92.59921 -88.31189 4.28733 2.37552 -87.73079 884.36778
|
|
3080.0000 -92.52901 -87.51925 5.00976 2.36062 -87.90209 875.20785
|
|
3085.0000 -91.56059 -87.16164 4.39895 2.37481 -87.73892 873.63982
|
|
3090.0000 -93.13148 -88.57492 4.55656 2.33542 -88.19188 809.21440
|
|
3095.0000 -93.78867 -89.45451 4.33416 2.29516 -88.65499 809.97744
|
|
3100.0000 -91.96484 -88.14889 3.81595 2.31429 -88.43492 803.55744
|
|
3105.0000 -92.56527 -88.44314 4.12213 2.31750 -88.39804 846.50247
|
|
3110.0000 -92.21786 -87.87075 4.34711 2.31736 -88.39968 838.11212
|
|
3115.0000 -91.88100 -87.96424 3.91676 2.38555 -87.61540 864.90711
|
|
3120.0000 -92.18531 -87.87353 4.31178 2.36172 -87.88950 867.65503
|
|
3125.0000 -93.15749 -89.60715 3.55034 2.37738 -87.70943 899.43668
|
|
3130.0000 -92.98007 -89.17525 3.80482 2.23959 -89.29400 749.92380
|
|
3135.0000 -92.42165 -88.58151 3.84014 2.29210 -88.69015 835.00290
|
|
3140.0000 -91.20075 -86.64197 4.55878 2.41623 -87.26259 900.65504
|
|
3145.0000 -91.73610 -86.42966 5.30644 2.51621 -86.11284 969.35242
|
|
3150.0000 -92.71437 -87.34976 5.36460 2.40584 -87.38212 860.54843
|
|
3155.0000 -92.12277 -87.23135 4.89142 2.42498 -87.16193 911.16721
|
|
3160.0000 -91.12377 -86.81067 4.31310 2.46583 -86.69219 981.00591
|
|
3165.0000 -92.26680 -87.45234 4.81445 2.44443 -86.93827 899.98619
|
|
3170.0000 -91.41066 -87.25182 4.15884 2.39438 -87.51388 842.49648
|
|
3175.0000 -92.29673 -88.10622 4.19051 2.43133 -87.08892 912.15024
|
|
3180.0000 -91.85772 -87.67725 4.18047 2.30923 -88.49314 809.50528
|
|
3185.0000 -93.11746 -89.41693 3.70052 2.28373 -88.78636 798.75857
|
|
3190.0000 -92.47954 -87.92679 4.55275 2.33336 -88.21561 841.87377
|
|
3195.0000 -93.16532 -89.08565 4.07967 2.29938 -88.60644 815.45436
|
|
3200.0000 -93.25840 -89.60528 3.65311 2.24045 -89.28417 749.83845
|
|
3205.0000 -92.27629 -88.70731 3.56898 2.31012 -88.48293 802.91685
|
|
3210.0000 -93.76822 -90.12757 3.64065 2.23255 -89.37496 745.23228
|
|
3215.0000 -93.15683 -89.90223 3.25459 2.19064 -89.85701 749.75516
|
|
3220.0000 -92.88206 -89.14745 3.73461 2.21775 -89.54516 759.64498
|
|
3225.0000 -92.22489 -87.86216 4.36272 2.32776 -88.28008 812.58771
|
|
3230.0000 -91.92796 -87.45146 4.47650 2.40435 -87.39926 908.57892
|
|
3235.0000 -91.44648 -86.62900 4.81748 2.35953 -87.91461 842.68421
|
|
3240.0000 -92.16050 -87.82685 4.33365 2.42517 -87.15980 864.50185
|
|
3245.0000 -92.60444 -88.63541 3.96904 2.33706 -88.17304 832.98561
|
|
3250.0000 -93.20240 -88.83971 4.36269 2.27648 -88.86978 779.21511
|
|
FREEZING PROCESS: loop number 14 T-loop= 818.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 818.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.94685 1.90204 0.41103
|
|
force_rgl> df(natom) -0.75190 -1.04101 2.07555
|
|
3255.0000 -92.40723 -89.11235 3.29488 2.26073 -89.05088 761.47108
|
|
3260.0000 -93.02686 -88.94195 4.08491 2.24839 -89.19281 757.29697
|
|
3265.0000 -91.63891 -88.25548 3.38343 2.32386 -88.32493 820.51499
|
|
3270.0000 -92.14611 -87.07645 5.06966 2.39863 -87.46495 897.61449
|
|
3275.0000 -91.81480 -87.41461 4.40018 2.41568 -87.26893 881.51990
|
|
3280.0000 -92.32097 -87.01366 5.30731 2.39240 -87.53662 904.32087
|
|
3285.0000 -92.65458 -87.86188 4.79270 2.38102 -87.66753 856.59350
|
|
3290.0000 -91.71746 -87.90021 3.81725 2.35082 -88.01487 861.83311
|
|
3295.0000 -92.99623 -88.21732 4.77891 2.33060 -88.24740 797.29981
|
|
3300.0000 -92.65240 -87.97186 4.68054 2.34518 -88.07973 854.45016
|
|
3305.0000 -92.06750 -88.21122 3.85629 2.31086 -88.47443 832.54658
|
|
3310.0000 -92.80251 -88.70773 4.09479 2.24883 -89.18776 757.57145
|
|
3315.0000 -92.01223 -87.99943 4.01280 2.31080 -88.47506 772.52290
|
|
3320.0000 -92.39298 -88.38000 4.01298 2.33911 -88.14949 833.06530
|
|
3325.0000 -93.34986 -89.99716 3.35270 2.19926 -89.75786 742.24403
|
|
3330.0000 -92.67705 -88.13280 4.54425 2.22880 -89.41809 744.21192
|
|
3335.0000 -91.98899 -87.22113 4.76787 2.39131 -87.54922 889.15594
|
|
3340.0000 -92.36851 -89.12456 3.24395 2.30616 -88.52839 772.29807
|
|
3345.0000 -91.96365 -87.86124 4.10241 2.27153 -88.92663 776.62082
|
|
3350.0000 -92.33658 -88.48106 3.85552 2.37685 -87.71549 845.54088
|
|
3355.0000 -92.96774 -88.16556 4.80218 2.28551 -88.76588 808.25861
|
|
3360.0000 -92.10661 -88.36477 3.74184 2.37490 -87.73792 861.28624
|
|
3365.0000 -91.65488 -88.25787 3.39701 2.26197 -89.03663 756.30684
|
|
3370.0000 -91.50443 -87.48681 4.01762 2.35316 -87.98788 776.40276
|
|
3375.0000 -92.16953 -88.32779 3.84174 2.37394 -87.74894 834.56490
|
|
3380.0000 -92.61582 -88.03387 4.58194 2.35057 -88.01775 809.91365
|
|
3385.0000 -93.13377 -88.50996 4.62381 2.35762 -87.93668 872.07937
|
|
3390.0000 -92.89733 -87.32440 5.57294 2.28337 -88.79052 842.83900
|
|
3395.0000 -92.96201 -88.36578 4.59623 2.39053 -87.55820 872.46749
|
|
3400.0000 -92.03153 -88.00299 4.02854 2.35234 -87.99732 859.31706
|
|
3405.0000 -92.64899 -89.33568 3.31330 2.31356 -88.44329 803.58710
|
|
3410.0000 -91.83815 -87.48348 4.35467 2.29334 -88.67587 777.23849
|
|
3415.0000 -92.72568 -88.18219 4.54349 2.38528 -87.61854 851.02840
|
|
3420.0000 -91.06174 -87.21344 3.84830 2.37362 -87.75262 855.31230
|
|
3425.0000 -92.66525 -88.22758 4.43768 2.35348 -87.98419 886.57083
|
|
3430.0000 -92.68444 -88.21140 4.47305 2.28068 -88.82149 826.18938
|
|
3435.0000 -93.16892 -88.65901 4.50991 2.32833 -88.27346 821.62419
|
|
3440.0000 -92.80340 -88.36522 4.43817 2.31251 -88.45535 834.08088
|
|
3445.0000 -91.93215 -88.11472 3.81742 2.29764 -88.62640 820.31517
|
|
3450.0000 -91.83198 -87.15743 4.67456 2.42844 -87.12222 892.01566
|
|
3455.0000 -91.84675 -86.42255 5.42420 2.42178 -87.19879 922.16134
|
|
3460.0000 -90.76299 -86.23784 4.52515 2.50153 -86.28163 964.72806
|
|
3465.0000 -92.99516 -89.06498 3.93019 2.41196 -87.31171 894.62898
|
|
3470.0000 -92.81059 -88.88400 3.92659 2.27177 -88.92395 790.68225
|
|
3475.0000 -91.90138 -87.63649 4.26489 2.32679 -88.29113 842.64753
|
|
3480.0000 -91.55755 -87.50988 4.04768 2.34926 -88.03282 859.01124
|
|
3485.0000 -93.23744 -89.74683 3.49061 2.25387 -89.12984 778.44945
|
|
3490.0000 -93.50752 -89.56727 3.94024 2.19280 -89.83206 725.73040
|
|
3495.0000 -92.17806 -87.68949 4.48857 2.22597 -89.45068 757.99627
|
|
3500.0000 -92.96114 -88.89796 4.06318 2.33606 -88.18457 783.27807
|
|
FREEZING PROCESS: loop number 15 T-loop= 793.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 793.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.50695 -0.55081 0.66360
|
|
force_rgl> df(natom) -1.42633 1.19011 0.46632
|
|
3505.0000 -92.41814 -88.06343 4.35471 2.30010 -88.59813 852.97733
|
|
3510.0000 -92.15799 -88.55872 3.59927 2.32187 -88.34774 813.63569
|
|
3515.0000 -93.51710 -89.20840 4.30871 2.26771 -88.97062 781.19154
|
|
3520.0000 -91.58193 -87.37973 4.20220 2.37750 -87.70799 900.23642
|
|
3525.0000 -92.74789 -89.09443 3.65346 2.33330 -88.21634 828.32346
|
|
3530.0000 -92.93010 -88.60686 4.32324 2.28943 -88.72083 795.23825
|
|
3535.0000 -93.14408 -88.98745 4.15663 2.25026 -89.17126 768.71619
|
|
3540.0000 -92.61278 -88.70908 3.90370 2.25466 -89.12074 759.27922
|
|
3545.0000 -92.45608 -87.52654 4.92954 2.34697 -88.05909 824.59809
|
|
3550.0000 -92.66905 -89.10395 3.56510 2.36286 -87.87639 822.83153
|
|
3555.0000 -91.99972 -87.74281 4.25691 2.30882 -88.49782 794.11179
|
|
3560.0000 -91.87825 -87.53924 4.33900 2.37761 -87.70673 906.42123
|
|
3565.0000 -91.84664 -87.93631 3.91033 2.41934 -87.22681 881.83712
|
|
3570.0000 -93.02780 -88.75770 4.27010 2.31456 -88.43183 812.91577
|
|
3575.0000 -93.51510 -89.50099 4.01411 2.22790 -89.42841 758.53668
|
|
3580.0000 -93.13245 -89.73231 3.40014 2.23688 -89.32516 770.00757
|
|
3585.0000 -93.42599 -89.20633 4.21966 2.22093 -89.50860 714.96365
|
|
3590.0000 -92.91391 -89.13556 3.77835 2.29511 -88.65548 795.70612
|
|
3595.0000 -92.69712 -89.01715 3.67997 2.25177 -89.15389 773.76740
|
|
3600.0000 -93.75184 -89.93897 3.81288 2.15678 -90.24636 689.17269
|
|
3605.0000 -92.87467 -88.66260 4.21207 2.22463 -89.46610 775.21143
|
|
3610.0000 -93.30455 -90.22000 3.08455 2.25131 -89.15923 774.90607
|
|
3615.0000 -94.50610 -90.88445 3.62165 2.16235 -90.18225 694.20813
|
|
3620.0000 -93.58185 -89.98919 3.59266 2.13292 -90.52080 663.90012
|
|
3625.0000 -92.90527 -88.53160 4.37367 2.25843 -89.07738 782.77136
|
|
3630.0000 -92.44253 -88.11170 4.33083 2.34213 -88.11475 821.98053
|
|
3635.0000 -92.77222 -87.34680 5.42542 2.41549 -87.27114 894.83846
|
|
3640.0000 -92.77825 -89.12791 3.65034 2.32257 -88.33970 825.88654
|
|
3645.0000 -93.19712 -89.36125 3.83588 2.27739 -88.85931 801.61198
|
|
3650.0000 -91.86458 -87.68586 4.17873 2.32087 -88.35926 823.21764
|
|
3655.0000 -92.33662 -88.56659 3.77003 2.28628 -88.75707 803.98103
|
|
3660.0000 -93.10407 -89.14926 3.95481 2.26836 -88.96317 790.04420
|
|
3665.0000 -93.37360 -90.16190 3.21171 2.18234 -89.95244 734.93872
|
|
3670.0000 -92.70904 -89.02941 3.67963 2.22690 -89.43990 748.86235
|
|
3675.0000 -92.80485 -89.18333 3.62152 2.25909 -89.06971 809.32056
|
|
3680.0000 -92.69839 -88.56668 4.13170 2.31690 -88.40497 799.57874
|
|
3685.0000 -92.93074 -89.00580 3.92495 2.29361 -88.67274 802.93652
|
|
3690.0000 -92.74840 -88.86285 3.88556 2.28112 -88.81642 793.89659
|
|
3695.0000 -93.38329 -89.34856 4.03474 2.27523 -88.88410 791.18045
|
|
3700.0000 -91.45004 -87.77475 3.67529 2.30534 -88.53785 802.71159
|
|
3705.0000 -92.43325 -88.24997 4.18328 2.32060 -88.36235 837.12421
|
|
3710.0000 -93.03598 -88.60337 4.43261 2.28278 -88.79736 786.23676
|
|
3715.0000 -93.00072 -89.91597 3.08475 2.28854 -88.73104 820.67605
|
|
3720.0000 -93.36714 -89.41930 3.94784 2.20597 -89.68067 729.05712
|
|
3725.0000 -92.62773 -88.84676 3.78097 2.25197 -89.15168 761.17435
|
|
3730.0000 -93.00572 -89.14739 3.85833 2.29569 -88.64886 794.33784
|
|
3735.0000 -92.91783 -88.64699 4.27084 2.26033 -89.05552 778.96675
|
|
3740.0000 -92.85785 -88.60984 4.24801 2.33066 -88.24662 810.19877
|
|
3745.0000 -93.95562 -89.35808 4.59755 2.28593 -88.76105 819.49087
|
|
3750.0000 -92.67165 -88.97742 3.69423 2.29013 -88.71284 795.91518
|
|
FREEZING PROCESS: loop number 16 T-loop= 768.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 768.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.28788 3.28332 -0.95291
|
|
force_rgl> df(natom) -1.81244 4.40535 0.99809
|
|
3755.0000 -93.33146 -89.84181 3.48966 2.21095 -89.62338 729.88539
|
|
3760.0000 -94.04586 -90.18750 3.85836 2.19735 -89.77979 730.38046
|
|
3765.0000 -94.21943 -90.13711 4.08232 2.19048 -89.85874 712.91701
|
|
3770.0000 -92.32334 -88.75636 3.56699 2.17096 -90.08323 673.60646
|
|
3775.0000 -93.05651 -89.42088 3.63563 2.27601 -88.87521 792.32929
|
|
3780.0000 -93.56737 -90.00209 3.56528 2.17705 -90.01322 709.67270
|
|
3785.0000 -93.00905 -89.16031 3.84874 2.19524 -89.80407 749.89957
|
|
3790.0000 -92.46140 -88.75669 3.70471 2.29891 -88.61181 808.76124
|
|
3795.0000 -92.97989 -88.71687 4.26302 2.30957 -88.48918 836.22514
|
|
3800.0000 -92.78485 -88.17490 4.60995 2.30616 -88.52848 796.14323
|
|
3805.0000 -92.62438 -88.18523 4.43915 2.33112 -88.24136 820.26172
|
|
3810.0000 -92.76563 -87.96198 4.80365 2.38592 -87.61119 865.20177
|
|
3815.0000 -92.67197 -88.41403 4.25794 2.34060 -88.13232 844.66095
|
|
3820.0000 -93.91506 -89.81593 4.09913 2.24153 -89.27174 750.69649
|
|
3825.0000 -92.60669 -89.03123 3.57546 2.19227 -89.83826 746.65894
|
|
3830.0000 -93.16973 -89.00826 4.16147 2.29262 -88.68417 821.81216
|
|
3835.0000 -93.72543 -89.39447 4.33096 2.28969 -88.71779 832.46031
|
|
3840.0000 -94.05325 -90.06266 3.99060 2.25846 -89.07705 788.99449
|
|
3845.0000 -93.95253 -90.68243 3.27009 2.15922 -90.21825 714.14059
|
|
3850.0000 -92.69052 -88.33767 4.35285 2.22464 -89.46591 736.83334
|
|
3855.0000 -93.36115 -89.34768 4.01347 2.25634 -89.10133 758.02375
|
|
3860.0000 -92.98461 -88.25940 4.72521 2.25469 -89.12039 756.66364
|
|
3865.0000 -92.18967 -87.85516 4.33451 2.31613 -88.41372 832.49512
|
|
3870.0000 -91.93085 -87.89401 4.03684 2.37173 -87.77440 836.74665
|
|
3875.0000 -92.12015 -87.39086 4.72929 2.39790 -87.47340 902.53703
|
|
3880.0000 -92.96368 -89.29605 3.66763 2.33412 -88.20686 828.99916
|
|
3885.0000 -93.09408 -88.56575 4.52833 2.27243 -88.91631 800.54253
|
|
3890.0000 -91.59192 -87.65913 3.93280 2.34693 -88.05956 816.74338
|
|
3895.0000 -93.66718 -89.04263 4.62455 2.32325 -88.33192 780.67523
|
|
3900.0000 -93.48870 -89.69222 3.79648 2.22958 -89.40914 757.27511
|
|
3905.0000 -92.64516 -89.33228 3.31288 2.21102 -89.62253 732.94629
|
|
3910.0000 -93.29625 -89.21543 4.08082 2.22890 -89.41696 718.83226
|
|
3915.0000 -92.30729 -88.46784 3.83945 2.24870 -89.18919 757.40892
|
|
3920.0000 -91.71766 -88.03338 3.68429 2.30749 -88.51315 786.92805
|
|
3925.0000 -92.52022 -87.97552 4.54470 2.36459 -87.85648 885.47161
|
|
3930.0000 -93.28573 -89.85154 3.43419 2.29603 -88.64493 789.45488
|
|
3935.0000 -94.29969 -90.86952 3.43017 2.14510 -90.38068 695.58786
|
|
3940.0000 -92.82312 -89.01531 3.80781 2.17786 -90.00391 717.67517
|
|
3945.0000 -91.22497 -87.96019 3.26479 2.34915 -88.03406 846.43440
|
|
3950.0000 -92.32737 -88.23575 4.09162 2.38739 -87.59424 873.31738
|
|
3955.0000 -93.39973 -89.80026 3.59948 2.24951 -89.17987 752.38400
|
|
3960.0000 -93.69012 -90.03696 3.65317 2.21058 -89.62768 726.15603
|
|
3965.0000 -93.19032 -89.54489 3.64543 2.22330 -89.48139 744.32002
|
|
3970.0000 -93.72511 -90.13224 3.59287 2.16675 -90.13165 711.81851
|
|
3975.0000 -93.16145 -89.09035 4.07110 2.15758 -90.23710 678.08709
|
|
3980.0000 -93.93170 -90.12383 3.80787 2.24527 -89.22868 764.42188
|
|
3985.0000 -92.83490 -88.93463 3.90027 2.23671 -89.32712 774.50283
|
|
3990.0000 -92.60560 -88.97713 3.62847 2.27749 -88.85810 789.49696
|
|
3995.0000 -93.28401 -89.68101 3.60300 2.24214 -89.26471 773.46369
|
|
4000.0000 -92.52021 -89.05437 3.46583 2.23531 -89.34319 786.06913
|
|
FREEZING PROCESS: loop number 17 T-loop= 743.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 743.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.55125 -0.46529 -0.29361
|
|
force_rgl> df(natom) 4.21465 -2.61208 -0.18013
|
|
4005.0000 -93.96234 -90.10498 3.85736 2.18712 -89.89737 719.47955
|
|
4010.0000 -93.66355 -90.52380 3.13975 2.16200 -90.18631 679.87576
|
|
4015.0000 -94.01288 -89.97803 4.03485 2.21216 -89.60947 773.62143
|
|
4020.0000 -93.86303 -89.83903 4.02400 2.18049 -89.97364 746.79190
|
|
4025.0000 -93.64570 -89.44988 4.19581 2.19431 -89.81473 705.00508
|
|
4030.0000 -93.46131 -90.28583 3.17548 2.21532 -89.57317 747.44362
|
|
4035.0000 -93.84879 -89.65440 4.19440 2.23534 -89.34289 755.69835
|
|
4040.0000 -93.55999 -88.59772 4.96226 2.26391 -89.01435 813.95941
|
|
4045.0000 -93.28986 -90.36054 2.92933 2.21120 -89.62049 769.28432
|
|
4050.0000 -94.30961 -91.13527 3.17434 2.13179 -90.53376 674.79234
|
|
4055.0000 -93.88030 -90.36450 3.51580 2.12602 -90.60009 663.10000
|
|
4060.0000 -93.32268 -89.40428 3.91839 2.18655 -89.90397 726.31298
|
|
4065.0000 -93.52935 -89.71315 3.81620 2.22359 -89.47796 734.06494
|
|
4070.0000 -93.17268 -88.97108 4.20160 2.26885 -88.95746 779.78993
|
|
4075.0000 -93.11502 -88.57139 4.54363 2.30647 -88.52483 843.99373
|
|
4080.0000 -92.26416 -88.89259 3.37157 2.28126 -88.81483 759.13334
|
|
4085.0000 -94.23176 -90.86935 3.36241 2.19290 -89.83100 668.79817
|
|
4090.0000 -93.75486 -90.31726 3.43760 2.09418 -90.96625 630.55310
|
|
4095.0000 -93.92482 -90.24086 3.68396 2.16270 -90.17827 648.20307
|
|
4100.0000 -92.94498 -90.40955 2.53542 2.16967 -90.09809 706.44936
|
|
4105.0000 -93.15019 -89.08074 4.06945 2.16099 -90.19790 695.96809
|
|
4110.0000 -92.63582 -89.33234 3.30348 2.27082 -88.93482 759.53342
|
|
4115.0000 -92.10544 -87.65829 4.44715 2.33891 -88.15184 857.97289
|
|
4120.0000 -92.58629 -89.74691 2.83938 2.27050 -88.93854 778.22680
|
|
4125.0000 -93.15734 -89.37812 3.77921 2.16029 -90.20602 688.41604
|
|
4130.0000 -93.64744 -89.59418 4.05326 2.27052 -88.93827 769.18180
|
|
4135.0000 -92.45438 -88.73296 3.72142 2.27727 -88.86067 811.96277
|
|
4140.0000 -94.13747 -89.88910 4.24837 2.23191 -89.38235 751.84761
|
|
4145.0000 -92.85126 -90.17274 2.67853 2.22789 -89.42854 743.53169
|
|
4150.0000 -93.39559 -89.23167 4.16392 2.19521 -89.80444 700.64461
|
|
4155.0000 -92.68460 -89.62397 3.06062 2.19296 -89.83029 700.11333
|
|
4160.0000 -94.26455 -90.70703 3.55753 2.16534 -90.14792 684.14737
|
|
4165.0000 -93.86295 -90.21648 3.64647 2.11008 -90.78341 661.98999
|
|
4170.0000 -94.23212 -89.22570 5.00642 2.19525 -89.80391 746.35438
|
|
4175.0000 -94.07573 -90.23178 3.84395 2.25176 -89.15403 801.55184
|
|
4180.0000 -93.81797 -90.21589 3.60208 2.14543 -90.37690 694.66962
|
|
4185.0000 -93.02396 -89.33581 3.68814 2.23899 -89.30089 793.69782
|
|
4190.0000 -92.16457 -88.02673 4.13784 2.27750 -88.85803 781.35395
|
|
4195.0000 -93.57177 -89.07371 4.49806 2.29544 -88.65175 798.34680
|
|
4200.0000 -93.60747 -90.62555 2.98192 2.23221 -89.37887 738.33508
|
|
4205.0000 -92.91088 -89.71571 3.19517 2.11892 -90.68179 675.62574
|
|
4210.0000 -93.39469 -89.55127 3.84342 2.18112 -89.96640 687.32478
|
|
4215.0000 -91.66874 -88.07926 3.58948 2.30146 -88.58245 806.01039
|
|
4220.0000 -92.73239 -88.91174 3.82065 2.27616 -88.87348 772.85196
|
|
4225.0000 -93.39882 -89.20890 4.18992 2.23906 -89.30009 764.83705
|
|
4230.0000 -93.06017 -89.40349 3.65668 2.23920 -89.29845 713.84057
|
|
4235.0000 -93.16709 -89.32568 3.84141 2.21790 -89.54343 698.27039
|
|
4240.0000 -93.55467 -89.65882 3.89584 2.24452 -89.23734 775.31446
|
|
4245.0000 -93.70113 -89.75264 3.94848 2.21702 -89.55356 720.19403
|
|
4250.0000 -93.25652 -89.42328 3.83325 2.16023 -90.20666 706.37286
|
|
FREEZING PROCESS: loop number 18 T-loop= 718.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 718.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.61725 0.27147 -0.79911
|
|
force_rgl> df(natom) 0.20100 0.00390 0.50133
|
|
4255.0000 -93.62129 -90.00301 3.61828 2.15223 -90.29870 662.18430
|
|
4260.0000 -94.64723 -91.04205 3.60519 2.12578 -90.60281 671.44494
|
|
4265.0000 -93.84765 -90.48207 3.36558 2.09960 -90.90392 663.37929
|
|
4270.0000 -93.92357 -90.74683 3.17674 2.08696 -91.04928 656.57205
|
|
4275.0000 -93.42932 -90.50092 2.92840 2.12499 -90.61195 671.94478
|
|
4280.0000 -92.81546 -89.06976 3.74570 2.25663 -89.09807 795.33973
|
|
4285.0000 -92.74198 -89.03581 3.70617 2.31807 -88.39145 798.41462
|
|
4290.0000 -93.19007 -88.66298 4.52710 2.26220 -89.03397 746.39982
|
|
4295.0000 -92.16729 -87.80888 4.35841 2.34091 -88.12878 843.43058
|
|
4300.0000 -93.06118 -88.91329 4.14789 2.31764 -88.39641 826.53288
|
|
4305.0000 -93.32410 -90.04265 3.28145 2.27481 -88.88894 765.74116
|
|
4310.0000 -93.74854 -90.03119 3.71735 2.16225 -90.18343 667.50666
|
|
4315.0000 -93.21984 -89.83358 3.38626 2.14676 -90.36163 688.17043
|
|
4320.0000 -93.68887 -90.04974 3.63913 2.18127 -89.96466 716.00857
|
|
4325.0000 -92.91082 -89.80378 3.10704 2.18271 -89.94812 700.04670
|
|
4330.0000 -93.19423 -89.56916 3.62507 2.21102 -89.62255 725.77298
|
|
4335.0000 -93.87279 -90.12634 3.74645 2.17843 -89.99733 697.62236
|
|
4340.0000 -93.59186 -89.70620 3.88567 2.14711 -90.35755 674.83617
|
|
4345.0000 -93.24312 -89.43688 3.80623 2.20142 -89.73295 698.52715
|
|
4350.0000 -93.14682 -89.20105 3.94577 2.19516 -89.80492 687.94830
|
|
4355.0000 -92.49227 -88.74671 3.74557 2.28076 -88.82054 745.45847
|
|
4360.0000 -93.35299 -89.06546 4.28753 2.25603 -89.10489 751.57643
|
|
4365.0000 -92.81489 -89.82081 2.99409 2.19476 -89.80956 713.39696
|
|
4370.0000 -93.21538 -90.14199 3.07340 2.18974 -89.86732 687.67718
|
|
4375.0000 -93.48926 -90.55845 2.93081 2.13677 -90.47642 656.90192
|
|
4380.0000 -93.38556 -90.20310 3.18246 2.17576 -90.02803 678.91674
|
|
4385.0000 -93.91184 -90.19126 3.72058 2.16088 -90.19919 712.46818
|
|
4390.0000 -93.73837 -90.18157 3.55679 2.17002 -90.09409 702.25003
|
|
4395.0000 -94.13249 -90.75962 3.37287 2.10477 -90.84443 645.87441
|
|
4400.0000 -94.07228 -89.96506 4.10722 2.13588 -90.48669 700.96728
|
|
4405.0000 -93.60321 -89.73699 3.86623 2.19623 -89.79261 711.42656
|
|
4410.0000 -93.20575 -88.61698 4.58878 2.27950 -88.83500 798.03660
|
|
4415.0000 -93.06681 -88.83662 4.23019 2.30816 -88.50539 801.73778
|
|
4420.0000 -92.86735 -87.98541 4.88194 2.29427 -88.66516 777.84902
|
|
4425.0000 -92.76175 -88.91305 3.84870 2.24410 -89.24217 738.47341
|
|
4430.0000 -93.00064 -89.33367 3.66697 2.24415 -89.24153 756.51629
|
|
4435.0000 -92.64176 -89.51278 3.12899 2.23365 -89.36236 792.79423
|
|
4440.0000 -92.28855 -88.51255 3.77601 2.24461 -89.23628 745.73822
|
|
4445.0000 -92.78714 -89.09610 3.69104 2.28037 -88.82503 776.42769
|
|
4450.0000 -94.06074 -90.44773 3.61301 2.23696 -89.32431 767.66170
|
|
4455.0000 -93.70812 -90.23183 3.47628 2.13696 -90.47425 691.77568
|
|
4460.0000 -94.66832 -91.52825 3.14007 2.08540 -91.06724 614.45863
|
|
4465.0000 -94.09126 -90.75282 3.33844 2.11281 -90.75197 649.34642
|
|
4470.0000 -94.47273 -91.23301 3.23972 2.14374 -90.39636 704.55093
|
|
4475.0000 -94.41524 -91.24985 3.16539 2.04746 -91.50358 628.30965
|
|
4480.0000 -93.76227 -90.49275 3.26952 2.12920 -90.56348 655.53949
|
|
4485.0000 -93.84564 -89.74444 4.10121 2.22592 -89.45124 757.35273
|
|
4490.0000 -93.11308 -89.79088 3.32219 2.18690 -89.89996 731.01165
|
|
4495.0000 -93.83010 -90.28346 3.54664 2.16333 -90.17099 681.25363
|
|
4500.0000 -93.19673 -90.48458 2.71214 2.15784 -90.23420 689.04021
|
|
FREEZING PROCESS: loop number 19 T-loop= 693.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 693.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.73640 0.12459 -1.55354
|
|
force_rgl> df(natom) -0.00793 -1.31271 0.81803
|
|
4505.0000 -93.34927 -89.84138 3.50789 2.19858 -89.76559 743.36960
|
|
4510.0000 -92.23150 -88.02133 4.21017 2.19634 -89.79143 701.36835
|
|
4515.0000 -92.29937 -88.56053 3.73884 2.31863 -88.38499 788.76677
|
|
4520.0000 -92.95382 -89.46269 3.49114 2.27428 -88.89509 800.63304
|
|
4525.0000 -93.78221 -89.72648 4.05573 2.20047 -89.74387 710.56188
|
|
4530.0000 -93.31812 -89.68708 3.63104 2.23633 -89.33150 766.44112
|
|
4535.0000 -92.54688 -89.49105 3.05583 2.19723 -89.78119 690.71915
|
|
4540.0000 -93.05294 -89.57546 3.47748 2.21987 -89.52074 714.09628
|
|
4545.0000 -94.11490 -90.08629 4.02860 2.19083 -89.85481 722.16014
|
|
4550.0000 -91.17563 -87.92595 3.24968 2.27911 -88.83953 773.24107
|
|
4555.0000 -92.18361 -87.82697 4.35664 2.37220 -87.76895 847.79945
|
|
4560.0000 -92.73326 -89.12893 3.60433 2.32510 -88.31061 847.59263
|
|
4565.0000 -94.40126 -90.39390 4.00736 2.19298 -89.83004 714.72790
|
|
4570.0000 -93.82652 -90.51141 3.31511 2.12248 -90.64083 679.10413
|
|
4575.0000 -93.82357 -90.33758 3.48600 2.16059 -90.20254 696.99552
|
|
4580.0000 -94.11733 -90.41511 3.70222 2.16755 -90.12247 686.96166
|
|
4585.0000 -93.41178 -89.96716 3.44462 2.12645 -90.59513 678.63186
|
|
4590.0000 -94.02483 -90.58841 3.43643 2.12430 -90.61987 680.26583
|
|
4595.0000 -93.99994 -90.68418 3.31576 2.11088 -90.77418 663.92546
|
|
4600.0000 -93.66759 -90.55071 3.11688 2.12208 -90.64537 626.41861
|
|
4605.0000 -93.98994 -89.87335 4.11659 2.14789 -90.34857 662.54867
|
|
4610.0000 -93.21236 -88.68059 4.53177 2.24985 -89.17599 768.85581
|
|
4615.0000 -93.98350 -89.20779 4.77571 2.26158 -89.04107 773.73041
|
|
4620.0000 -92.54262 -88.94011 3.60251 2.25135 -89.15871 785.44766
|
|
4625.0000 -93.80901 -90.23093 3.57807 2.20043 -89.74435 721.65978
|
|
4630.0000 -93.94273 -90.43493 3.50781 2.13640 -90.48076 664.54784
|
|
4635.0000 -93.37453 -89.86097 3.51356 2.14018 -90.43730 672.57839
|
|
4640.0000 -92.92560 -88.94209 3.98351 2.22661 -89.44327 727.17875
|
|
4645.0000 -93.06973 -89.94952 3.12021 2.24462 -89.23617 752.05829
|
|
4650.0000 -93.28306 -89.96261 3.32044 2.21746 -89.54851 747.27325
|
|
4655.0000 -93.59672 -90.23059 3.36612 2.17151 -90.07699 695.17625
|
|
4660.0000 -93.83406 -89.61813 4.21593 2.16435 -90.15930 689.58199
|
|
4665.0000 -94.51831 -91.70570 2.81261 2.15042 -90.31949 661.56773
|
|
4670.0000 -93.90397 -90.62655 3.27742 2.06932 -91.25222 592.05284
|
|
4675.0000 -93.96202 -91.21177 2.75024 2.15380 -90.28067 676.62737
|
|
4680.0000 -93.98512 -90.39189 3.59322 2.09716 -90.93197 620.53844
|
|
4685.0000 -92.77190 -89.39423 3.37767 2.19974 -89.75235 696.29649
|
|
4690.0000 -94.44162 -90.57118 3.87044 2.15138 -90.30841 677.58839
|
|
4695.0000 -94.05054 -90.78943 3.26111 2.11095 -90.77336 637.66752
|
|
4700.0000 -93.69971 -90.24878 3.45092 2.14632 -90.36670 680.99243
|
|
4705.0000 -92.39519 -88.83954 3.55565 2.21689 -89.55507 739.50630
|
|
4710.0000 -93.72786 -89.54707 4.18079 2.23468 -89.35048 729.90473
|
|
4715.0000 -92.31679 -89.19692 3.11987 2.25228 -89.14808 753.83849
|
|
4720.0000 -93.45166 -89.08803 4.36363 2.25724 -89.09097 749.75970
|
|
4725.0000 -92.59574 -89.00149 3.59425 2.24996 -89.17478 736.81829
|
|
4730.0000 -92.91802 -89.28027 3.63775 2.19875 -89.76369 734.31121
|
|
4735.0000 -93.15490 -89.65795 3.49695 2.20532 -89.68811 748.13911
|
|
4740.0000 -94.14917 -91.92713 2.22204 2.12783 -90.57927 653.96194
|
|
4745.0000 -93.50997 -90.31330 3.19666 2.09085 -91.00453 622.76034
|
|
4750.0000 -93.58620 -90.44758 3.13862 2.14076 -90.43058 667.76588
|
|
FREEZING PROCESS: loop number 20 T-loop= 668.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 668.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.16487 0.48335 1.43314
|
|
force_rgl> df(natom) -3.06691 -1.37122 0.12521
|
|
4755.0000 -93.10738 -90.29174 2.81564 2.16887 -90.10731 678.89257
|
|
4760.0000 -93.43031 -89.64654 3.78377 2.18050 -89.97352 701.47866
|
|
4765.0000 -92.96601 -89.69065 3.27535 2.20806 -89.65665 766.37515
|
|
4770.0000 -93.69529 -90.67046 3.02483 2.18403 -89.93299 709.57581
|
|
4775.0000 -93.91936 -91.17313 2.74622 2.07665 -91.16787 620.14683
|
|
4780.0000 -94.14949 -91.06595 3.08354 2.06715 -91.27712 626.96382
|
|
4785.0000 -94.11130 -90.42827 3.68303 2.12608 -90.59937 674.99871
|
|
4790.0000 -93.45231 -89.24298 4.20933 2.21379 -89.59076 725.38400
|
|
4795.0000 -92.52683 -89.88338 2.64345 2.22864 -89.41999 712.64497
|
|
4800.0000 -93.54470 -90.78102 2.76368 2.16976 -90.09713 681.06519
|
|
4805.0000 -94.73149 -91.98900 2.74249 2.07093 -91.23367 626.04736
|
|
4810.0000 -94.58322 -91.07433 3.50889 2.08807 -91.03652 656.38385
|
|
4815.0000 -94.37118 -90.93883 3.43236 2.09334 -90.97588 633.38475
|
|
4820.0000 -93.19108 -89.60358 3.58750 2.16932 -90.10214 712.09367
|
|
4825.0000 -94.05625 -90.67725 3.37900 2.18532 -89.91810 728.19176
|
|
4830.0000 -93.43644 -90.55315 2.88329 2.16738 -90.12449 703.80940
|
|
4835.0000 -94.24421 -90.94464 3.29958 2.12009 -90.66833 681.48627
|
|
4840.0000 -93.53292 -89.46419 4.06873 2.14289 -90.40608 694.70310
|
|
4845.0000 -93.17392 -90.37917 2.79475 2.16909 -90.10473 704.36880
|
|
4850.0000 -93.96782 -90.74907 3.21875 2.11433 -90.73453 651.35130
|
|
4855.0000 -93.86996 -89.98101 3.88895 2.16376 -90.16612 705.65292
|
|
4860.0000 -94.24417 -91.09753 3.14664 2.09978 -90.90181 679.35206
|
|
4865.0000 -93.12564 -89.80311 3.32253 2.14281 -90.40702 716.26750
|
|
4870.0000 -94.20708 -90.78225 3.42482 2.14160 -90.42093 664.92929
|
|
4875.0000 -94.10432 -91.30806 2.79625 2.05633 -91.40152 581.16620
|
|
4880.0000 -93.39136 -90.80753 2.58383 2.04991 -91.47545 578.38678
|
|
4885.0000 -92.92649 -89.26162 3.66487 2.16852 -90.11137 699.26139
|
|
4890.0000 -93.26640 -89.78405 3.48234 2.23786 -89.31394 716.60798
|
|
4895.0000 -94.14239 -90.32484 3.81755 2.18166 -89.96020 693.98760
|
|
4900.0000 -94.15263 -90.95135 3.20128 2.11264 -90.75395 654.21999
|
|
4905.0000 -94.35256 -91.08428 3.26827 2.10404 -90.85286 656.03340
|
|
4910.0000 -94.34381 -90.90190 3.44191 2.06917 -91.25389 636.22685
|
|
4915.0000 -94.48773 -91.25569 3.23205 2.10138 -90.88352 676.23508
|
|
4920.0000 -93.98974 -91.11575 2.87399 2.07565 -91.17941 631.93386
|
|
4925.0000 -94.19001 -90.65629 3.53372 2.07197 -91.22168 630.63973
|
|
4930.0000 -94.22355 -90.93457 3.28898 2.11309 -90.74876 673.09192
|
|
4935.0000 -93.58403 -90.80816 2.77586 2.10888 -90.79726 619.47377
|
|
4940.0000 -93.16965 -89.31458 3.85507 2.15452 -90.27229 652.01410
|
|
4945.0000 -93.77292 -90.42602 3.34690 2.21371 -89.59166 711.42151
|
|
4950.0000 -94.86220 -91.02239 3.83981 2.08466 -91.07574 623.19849
|
|
4955.0000 -93.76004 -90.66206 3.09799 2.07967 -91.13316 662.03045
|
|
4960.0000 -94.18567 -90.86758 3.31810 2.10944 -90.79078 655.22780
|
|
4965.0000 -94.69750 -91.25744 3.44006 2.04161 -91.57086 587.32319
|
|
4970.0000 -93.93839 -91.00662 2.93176 2.10227 -90.87327 648.74797
|
|
4975.0000 -94.42250 -90.71346 3.70904 2.09877 -90.91348 656.35786
|
|
4980.0000 -94.04993 -91.02909 3.02085 2.08797 -91.03763 612.33939
|
|
4985.0000 -93.90113 -90.10538 3.79575 2.11343 -90.74484 622.69466
|
|
4990.0000 -94.05347 -90.10368 3.94979 2.20601 -89.68021 708.74614
|
|
4995.0000 -93.61694 -89.33341 4.28353 2.17012 -90.09298 706.19324
|
|
5000.0000 -92.68357 -88.69920 3.98437 2.28539 -88.76725 798.12503
|
|
FREEZING PROCESS: loop number 21 T-loop= 643.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 643.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.40202 -0.24253 0.99514
|
|
force_rgl> df(natom) 0.41062 -1.67329 -2.47680
|
|
5005.0000 -92.88240 -88.75445 4.12795 2.25761 -89.08678 756.17026
|
|
5010.0000 -93.91623 -89.29149 4.62474 2.28113 -88.81633 793.63395
|
|
5015.0000 -93.80961 -90.04460 3.76501 2.21757 -89.54729 757.73391
|
|
5020.0000 -94.63487 -91.16002 3.47485 2.10244 -90.87128 643.78429
|
|
5025.0000 -93.53797 -90.14288 3.39509 2.14915 -90.33407 650.06650
|
|
5030.0000 -93.99707 -89.87343 4.12364 2.16065 -90.20190 691.43167
|
|
5035.0000 -94.15915 -90.90399 3.25516 2.10911 -90.79456 644.80825
|
|
5040.0000 -94.24855 -90.49305 3.75550 2.10244 -90.87126 646.32265
|
|
5045.0000 -94.68318 -91.50342 3.17976 2.07427 -91.19523 638.15386
|
|
5050.0000 -94.19058 -91.29848 2.89210 2.04973 -91.47746 657.69021
|
|
5055.0000 -94.70860 -91.64410 3.06450 2.05612 -91.40399 585.71349
|
|
5060.0000 -94.37594 -91.10927 3.26668 2.07143 -91.22792 643.32328
|
|
5065.0000 -95.19112 -92.29347 2.89766 2.02502 -91.76169 579.74887
|
|
5070.0000 -95.23542 -92.59717 2.63825 1.97948 -92.28538 552.90159
|
|
5075.0000 -94.86256 -91.72180 3.14076 2.00853 -91.95126 586.33861
|
|
5080.0000 -93.00756 -89.12333 3.88423 2.12216 -90.64454 660.45835
|
|
5085.0000 -93.27285 -89.68119 3.59166 2.24720 -89.20645 761.89949
|
|
5090.0000 -93.82282 -90.75923 3.06359 2.19172 -89.84451 689.96905
|
|
5095.0000 -93.18524 -89.73169 3.45355 2.18478 -89.92440 707.66397
|
|
5100.0000 -94.16451 -90.41141 3.75310 2.16595 -90.14088 707.73751
|
|
5105.0000 -94.47640 -91.50030 2.97610 2.10470 -90.84531 648.04995
|
|
5110.0000 -93.94836 -91.37660 2.57175 2.03483 -91.64877 591.05600
|
|
5115.0000 -93.71227 -90.53719 3.17508 2.12479 -90.61425 665.07695
|
|
5120.0000 -94.52880 -91.76356 2.76524 2.07807 -91.15154 620.44748
|
|
5125.0000 -94.35918 -91.69050 2.66868 2.02900 -91.71586 588.28455
|
|
5130.0000 -94.22227 -90.98425 3.23802 2.06007 -91.35854 629.50629
|
|
5135.0000 -94.55552 -90.18958 4.36594 2.11835 -90.68828 689.16253
|
|
5140.0000 -93.88796 -91.06468 2.82328 2.13853 -90.45618 691.58911
|
|
5145.0000 -93.72017 -90.06098 3.65918 2.13510 -90.49564 659.11525
|
|
5150.0000 -93.24476 -89.50921 3.73554 2.16955 -90.09944 726.12022
|
|
5155.0000 -94.22030 -90.93140 3.28890 2.16608 -90.13935 692.65983
|
|
5160.0000 -93.10900 -90.46982 2.63918 2.12168 -90.65006 632.08213
|
|
5165.0000 -94.54824 -90.78981 3.75843 2.09383 -90.97034 596.60961
|
|
5170.0000 -95.00447 -91.83398 3.17049 2.06025 -91.35647 641.26363
|
|
5175.0000 -93.85783 -90.75189 3.10594 2.05977 -91.36195 608.81760
|
|
5180.0000 -93.64630 -90.54083 3.10547 2.05846 -91.37711 614.12110
|
|
5185.0000 -93.77712 -91.05218 2.72494 2.08401 -91.08326 636.46315
|
|
5190.0000 -94.00915 -90.78092 3.22823 2.11886 -90.68245 660.38703
|
|
5195.0000 -93.50387 -91.13447 2.36940 2.12657 -90.59381 635.19848
|
|
5200.0000 -94.97973 -91.89822 3.08152 2.06187 -91.33785 602.89266
|
|
5205.0000 -95.22733 -92.34035 2.88698 1.99321 -92.12746 552.52865
|
|
5210.0000 -94.59344 -91.31282 3.28062 2.00034 -92.04550 576.90138
|
|
5215.0000 -94.59481 -90.96196 3.63285 2.05830 -91.37885 628.66643
|
|
5220.0000 -94.11175 -91.11996 2.99179 2.04746 -91.50353 613.83371
|
|
5225.0000 -94.09776 -90.53987 3.55789 2.11948 -90.67528 683.88928
|
|
5230.0000 -93.45374 -90.61046 2.84327 2.13841 -90.45756 665.66113
|
|
5235.0000 -94.35708 -91.35698 3.00010 2.09263 -90.98412 638.10617
|
|
5240.0000 -93.51702 -89.95229 3.56473 2.09590 -90.94653 617.40896
|
|
5245.0000 -93.57059 -90.37334 3.19725 2.13941 -90.44612 676.68996
|
|
5250.0000 -94.59120 -91.38378 3.20742 2.09404 -90.96790 672.07609
|
|
FREEZING PROCESS: loop number 22 T-loop= 618.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 618.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.11565 0.57289 0.24995
|
|
force_rgl> df(natom) -0.47673 3.37378 1.95519
|
|
5255.0000 -93.59237 -90.49121 3.10115 2.09671 -90.93722 671.40336
|
|
5260.0000 -93.93203 -90.37661 3.55543 2.10622 -90.82783 644.97703
|
|
5265.0000 -93.74896 -90.58383 3.16513 2.12294 -90.63558 650.82441
|
|
5270.0000 -94.69683 -91.74842 2.94841 2.06609 -91.28930 571.07932
|
|
5275.0000 -94.96152 -91.64516 3.31637 2.05115 -91.46113 584.90728
|
|
5280.0000 -94.29174 -91.66914 2.62260 2.02329 -91.78154 565.48955
|
|
5285.0000 -95.39720 -92.77263 2.62457 1.99160 -92.14593 564.12580
|
|
5290.0000 -94.22623 -91.61303 2.61321 1.96943 -92.40092 544.94990
|
|
5295.0000 -94.85061 -92.17425 2.67635 2.04464 -91.53597 579.34824
|
|
5300.0000 -95.18866 -91.66669 3.52196 2.04237 -91.56214 598.70773
|
|
5305.0000 -93.86873 -90.59670 3.27203 2.07088 -91.23422 606.57384
|
|
5310.0000 -93.46734 -90.25110 3.21624 2.14453 -90.38725 636.93605
|
|
5315.0000 -93.84807 -90.74956 3.09851 2.12912 -90.56440 613.29539
|
|
5320.0000 -93.80685 -89.81193 3.99492 2.10571 -90.83365 616.96532
|
|
5325.0000 -94.05728 -91.17254 2.88474 2.13634 -90.48146 653.39813
|
|
5330.0000 -94.57155 -91.62989 2.94167 2.09333 -90.97609 658.30697
|
|
5335.0000 -94.64551 -91.32218 3.32334 2.05108 -91.46196 625.96064
|
|
5340.0000 -94.84632 -92.18106 2.66526 2.04452 -91.53738 601.14379
|
|
5345.0000 -94.00801 -91.16662 2.84139 2.01796 -91.84283 580.76652
|
|
5350.0000 -94.37774 -91.29118 3.08656 2.04503 -91.53149 596.96332
|
|
5355.0000 -95.39049 -92.71705 2.67344 2.00337 -92.01066 574.22204
|
|
5360.0000 -94.60194 -91.79827 2.80368 1.98224 -92.25367 559.25763
|
|
5365.0000 -94.85073 -90.91427 3.93645 2.04829 -91.49398 604.54990
|
|
5370.0000 -94.81415 -90.83977 3.97438 2.13555 -90.49051 698.53157
|
|
5375.0000 -94.56268 -91.80286 2.75982 2.09591 -90.94638 654.71100
|
|
5380.0000 -93.81189 -90.70841 3.10348 2.07512 -91.18550 628.62782
|
|
5385.0000 -94.23181 -90.65618 3.57563 2.11113 -90.77134 647.80375
|
|
5390.0000 -93.73799 -90.20576 3.53223 2.12539 -90.60739 640.52623
|
|
5395.0000 -93.89483 -90.94439 2.95044 2.13544 -90.49181 675.83883
|
|
5400.0000 -94.52311 -91.83472 2.68839 2.08508 -91.07090 616.78261
|
|
5405.0000 -94.35607 -91.16256 3.19351 2.03227 -91.67829 580.98537
|
|
5410.0000 -95.42990 -92.38137 3.04853 2.06557 -91.29531 640.15800
|
|
5415.0000 -94.42210 -92.08267 2.33943 1.99859 -92.06554 579.93718
|
|
5420.0000 -95.22399 -92.28674 2.93725 1.95696 -92.54435 536.11944
|
|
5425.0000 -94.71717 -92.43939 2.27779 2.00485 -91.99363 564.10485
|
|
5430.0000 -94.63454 -91.83338 2.80116 2.00863 -91.95007 563.14090
|
|
5435.0000 -94.69675 -91.70375 2.99300 1.97939 -92.28635 557.16249
|
|
5440.0000 -94.19884 -90.92037 3.27847 2.06364 -91.31749 645.85215
|
|
5445.0000 -94.74411 -91.12563 3.61849 2.05899 -91.37091 632.10917
|
|
5450.0000 -94.50669 -91.70520 2.80149 2.04591 -91.52142 592.14495
|
|
5455.0000 -94.78197 -91.81090 2.97106 2.06979 -91.24679 629.30822
|
|
5460.0000 -94.87847 -91.59116 3.28731 2.02783 -91.72936 598.47984
|
|
5465.0000 -94.87185 -91.95681 2.91503 2.00744 -91.96386 563.43633
|
|
5470.0000 -94.98304 -91.15905 3.82399 2.00044 -92.04433 569.86590
|
|
5475.0000 -95.20272 -91.89170 3.31102 2.03714 -91.62230 625.06757
|
|
5480.0000 -95.23243 -92.92519 2.30724 1.95645 -92.55023 545.70755
|
|
5485.0000 -95.27800 -92.28366 2.99434 1.94228 -92.71318 528.20612
|
|
5490.0000 -93.90523 -90.54507 3.36016 2.05929 -91.36746 607.47825
|
|
5495.0000 -94.14614 -90.93743 3.20871 2.11110 -90.77164 645.62759
|
|
5500.0000 -93.97772 -90.58899 3.38873 2.09150 -90.99706 655.51700
|
|
FREEZING PROCESS: loop number 23 T-loop= 593.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 593.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.77719 -0.13035 0.42536
|
|
force_rgl> df(natom) 2.13057 -1.48135 1.82923
|
|
5505.0000 -94.39578 -91.76221 2.63357 2.01772 -91.84558 583.36636
|
|
5510.0000 -94.36858 -91.52038 2.84820 2.04010 -91.58818 592.27007
|
|
5515.0000 -94.73260 -91.05432 3.67828 2.04353 -91.54874 619.55611
|
|
5520.0000 -94.57448 -91.83028 2.74420 2.04518 -91.52983 604.23972
|
|
5525.0000 -94.92872 -91.98451 2.94420 2.00144 -92.03284 558.06974
|
|
5530.0000 -94.91102 -92.25531 2.65571 2.00923 -91.94318 580.15850
|
|
5535.0000 -95.56175 -92.70395 2.85780 1.99398 -92.11865 557.99993
|
|
5540.0000 -95.11601 -91.96102 3.15499 2.00586 -91.98197 571.64142
|
|
5545.0000 -94.21801 -91.31175 2.90626 2.03478 -91.64935 587.65477
|
|
5550.0000 -94.63883 -91.33419 3.30464 2.06808 -91.26637 610.13922
|
|
5555.0000 -94.48599 -91.53471 2.95128 2.04431 -91.53984 590.09972
|
|
5560.0000 -95.11892 -91.83475 3.28417 2.03615 -91.63360 627.72780
|
|
5565.0000 -94.28316 -90.71326 3.56989 2.07652 -91.16934 631.40841
|
|
5570.0000 -94.88380 -91.45503 3.42877 2.08252 -91.10041 606.15788
|
|
5575.0000 -94.76397 -92.03159 2.73238 2.03700 -91.62380 581.53821
|
|
5580.0000 -93.48230 -91.01303 2.46927 2.07634 -91.17149 637.54447
|
|
5585.0000 -94.49005 -91.41927 3.07078 2.06728 -91.27561 600.59745
|
|
5590.0000 -94.56438 -91.07333 3.49105 2.08930 -91.02235 649.88922
|
|
5595.0000 -94.52305 -91.50203 3.02102 2.10259 -90.86954 639.68881
|
|
5600.0000 -95.22721 -91.38951 3.83769 2.06744 -91.27375 621.11944
|
|
5605.0000 -93.98929 -91.16282 2.82646 2.06477 -91.30450 621.95475
|
|
5610.0000 -94.30594 -91.19725 3.10869 2.03678 -91.62635 554.13137
|
|
5615.0000 -94.32228 -90.84311 3.47916 2.11049 -90.77876 647.41167
|
|
5620.0000 -93.73930 -90.62394 3.11537 2.10941 -90.79112 648.35255
|
|
5625.0000 -94.27691 -91.15890 3.11802 2.09588 -90.94667 616.22851
|
|
5630.0000 -93.55306 -90.70151 2.85154 2.11301 -90.74973 647.30910
|
|
5635.0000 -93.65309 -90.61695 3.03615 2.11334 -90.74587 630.01387
|
|
5640.0000 -93.88462 -90.90090 2.98372 2.11357 -90.74332 623.75332
|
|
5645.0000 -95.26862 -91.93811 3.33051 2.08251 -91.10047 643.54617
|
|
5650.0000 -94.15539 -91.26080 2.89459 2.03356 -91.66340 586.97902
|
|
5655.0000 -95.34786 -92.31575 3.03211 2.01409 -91.88731 571.42622
|
|
5660.0000 -94.52658 -91.46398 3.06260 2.02356 -91.77845 566.52024
|
|
5665.0000 -93.94733 -90.86173 3.08560 2.09929 -90.90747 638.49473
|
|
5670.0000 -94.57870 -91.69849 2.88021 2.09601 -90.94526 640.70337
|
|
5675.0000 -94.61101 -91.46134 3.14967 2.00126 -92.03485 556.77128
|
|
5680.0000 -95.37555 -92.34523 3.03032 2.00364 -92.00755 574.47191
|
|
5685.0000 -95.25768 -92.43514 2.82254 1.97878 -92.29344 568.43389
|
|
5690.0000 -95.53213 -92.72622 2.80591 1.97943 -92.28594 589.58552
|
|
5695.0000 -94.33170 -91.71880 2.61289 2.01417 -91.88644 574.91494
|
|
5700.0000 -94.37939 -91.57604 2.80335 2.06057 -91.35282 611.79340
|
|
5705.0000 -94.95066 -92.00321 2.94745 2.01023 -91.93172 547.87429
|
|
5710.0000 -94.38574 -90.50630 3.87944 2.05101 -91.46271 616.42483
|
|
5715.0000 -94.83498 -91.37926 3.45572 2.08595 -91.06089 636.86404
|
|
5720.0000 -94.49372 -91.60154 2.89218 2.08960 -91.01890 636.22980
|
|
5725.0000 -94.70108 -91.74106 2.96001 2.01322 -91.89739 575.23143
|
|
5730.0000 -94.73596 -91.85030 2.88566 2.00869 -91.94939 556.03138
|
|
5735.0000 -94.77722 -91.43900 3.33822 2.03125 -91.68997 591.82908
|
|
5740.0000 -94.94582 -92.08969 2.85613 2.01693 -91.85462 565.25100
|
|
5745.0000 -94.53398 -91.91775 2.61623 1.98252 -92.25038 539.48776
|
|
5750.0000 -95.09304 -92.20703 2.88600 2.02890 -91.71699 574.15420
|
|
FREEZING PROCESS: loop number 24 T-loop= 568.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 568.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.41031 0.73940 -0.00092
|
|
force_rgl> df(natom) -0.93236 -1.97283 -0.57578
|
|
5755.0000 -95.28493 -92.53966 2.74526 1.99671 -92.08720 562.89054
|
|
5760.0000 -95.15044 -92.59863 2.55181 1.99021 -92.16193 544.16068
|
|
5765.0000 -94.77431 -92.01956 2.75475 1.97278 -92.36237 534.36989
|
|
5770.0000 -93.53291 -90.82636 2.70656 2.05596 -91.40579 622.05176
|
|
5775.0000 -94.03320 -91.44842 2.58478 2.09004 -91.01385 645.32371
|
|
5780.0000 -94.72732 -92.13473 2.59259 2.04104 -91.57738 579.34042
|
|
5785.0000 -94.61839 -91.97273 2.64566 2.00664 -91.97303 552.89220
|
|
5790.0000 -94.70606 -91.67439 3.03167 2.03077 -91.69545 587.42272
|
|
5795.0000 -95.81072 -93.09426 2.71647 1.95897 -92.52120 556.17061
|
|
5800.0000 -94.81906 -92.40715 2.41191 1.94447 -92.68798 506.87177
|
|
5805.0000 -94.78058 -92.09105 2.68953 1.98678 -92.20145 550.18551
|
|
5810.0000 -94.36427 -91.58788 2.77639 2.03885 -91.60261 598.52330
|
|
5815.0000 -94.37171 -91.44767 2.92403 2.03019 -91.70214 583.16635
|
|
5820.0000 -94.29066 -91.14248 3.14818 2.04532 -91.52819 572.73014
|
|
5825.0000 -94.34501 -91.12541 3.21960 2.07842 -91.14757 631.96767
|
|
5830.0000 -94.39905 -91.43323 2.96582 2.08076 -91.12060 631.32084
|
|
5835.0000 -94.34921 -91.88013 2.46908 2.09767 -90.92613 631.48064
|
|
5840.0000 -94.20493 -91.74949 2.45545 1.99517 -92.10494 524.92359
|
|
5845.0000 -95.08915 -91.90750 3.18165 2.05561 -91.40989 609.28084
|
|
5850.0000 -95.67201 -92.74964 2.92237 1.95958 -92.51422 535.01734
|
|
5855.0000 -95.18422 -91.88785 3.29637 1.97125 -92.37999 551.41925
|
|
5860.0000 -94.38287 -91.59799 2.78488 2.02259 -91.78961 570.27979
|
|
5865.0000 -95.20748 -92.19345 3.01404 2.02490 -91.76298 573.45364
|
|
5870.0000 -95.78681 -92.56053 3.22627 1.98320 -92.24262 580.21998
|
|
5875.0000 -94.29709 -91.38896 2.90812 2.04991 -91.47540 648.35119
|
|
5880.0000 -94.60434 -92.33891 2.26543 1.98664 -92.20300 571.30794
|
|
5885.0000 -95.05914 -92.44257 2.61657 1.98219 -92.25424 540.78517
|
|
5890.0000 -95.45882 -92.79516 2.66366 1.95006 -92.62367 500.18476
|
|
5895.0000 -95.44941 -92.85717 2.59223 1.88420 -93.38110 472.53992
|
|
5900.0000 -95.60158 -92.55777 3.04381 1.96917 -92.40396 548.92751
|
|
5905.0000 -95.23678 -92.56945 2.66733 1.95244 -92.59628 527.65473
|
|
5910.0000 -95.14234 -92.57455 2.56779 1.94902 -92.63565 534.90040
|
|
5915.0000 -95.16859 -92.50061 2.66798 1.98636 -92.20624 552.54750
|
|
5920.0000 -95.36519 -92.24666 3.11852 2.00966 -91.93828 580.60845
|
|
5925.0000 -94.85337 -91.29658 3.55680 1.99439 -92.11391 517.39529
|
|
5930.0000 -95.10334 -92.48531 2.61803 2.02076 -91.81066 581.01520
|
|
5935.0000 -94.43025 -90.52656 3.90369 2.05396 -91.42878 604.29812
|
|
5940.0000 -93.12083 -90.16110 2.95972 2.12301 -90.63472 650.67959
|
|
5945.0000 -93.90999 -90.61948 3.29051 2.13408 -90.50739 677.46482
|
|
5950.0000 -94.62955 -91.17010 3.45946 2.08538 -91.06744 639.03634
|
|
5955.0000 -95.30632 -91.70642 3.59991 2.02530 -91.75839 591.37916
|
|
5960.0000 -95.27747 -92.19409 3.08338 2.02943 -91.71088 603.69420
|
|
5965.0000 -94.94348 -92.00535 2.93813 2.01934 -91.82694 576.48773
|
|
5970.0000 -94.37255 -91.72474 2.64781 2.00341 -92.01015 545.32366
|
|
5975.0000 -94.39722 -91.31045 3.08676 2.03539 -91.64237 572.10943
|
|
5980.0000 -94.44147 -91.71747 2.72400 2.05188 -91.45272 593.95968
|
|
5985.0000 -94.10091 -91.06483 3.03608 2.05773 -91.38544 618.93718
|
|
5990.0000 -94.76006 -91.77938 2.98068 2.04170 -91.56981 593.57236
|
|
5995.0000 -94.31831 -91.63937 2.67894 1.99586 -92.09693 542.97884
|
|
6000.0000 -94.48576 -90.89049 3.59527 2.08736 -91.04465 630.81445
|
|
FREEZING PROCESS: loop number 25 T-loop= 543.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 543.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 6.27762 -3.21155 -0.10364
|
|
force_rgl> df(natom) -0.91082 3.92126 2.57940
|
|
6005.0000 -94.87367 -92.24821 2.62547 2.00215 -92.02461 549.50247
|
|
6010.0000 -95.12393 -92.92338 2.20055 1.91316 -93.04811 492.37237
|
|
6015.0000 -95.16741 -91.97582 3.19159 1.97834 -92.29842 548.21384
|
|
6020.0000 -94.80902 -91.79751 3.01151 2.02229 -91.79306 590.81511
|
|
6025.0000 -95.47989 -92.64213 2.83776 1.98225 -92.25352 553.45510
|
|
6030.0000 -94.83881 -91.86810 2.97071 1.97279 -92.36228 548.49741
|
|
6035.0000 -94.94369 -92.44734 2.49636 1.95405 -92.57778 525.91411
|
|
6040.0000 -95.10239 -92.56710 2.53529 1.96445 -92.45817 526.90966
|
|
6045.0000 -95.30841 -93.21427 2.09414 1.92798 -92.87765 498.61186
|
|
6050.0000 -95.53895 -93.54733 1.99161 1.91370 -93.04187 500.90304
|
|
6055.0000 -94.83332 -92.43284 2.40048 1.87681 -93.46605 448.31352
|
|
6060.0000 -94.51318 -91.82566 2.68752 1.96063 -92.50213 529.76725
|
|
6065.0000 -95.68295 -93.03792 2.64502 2.00719 -91.96670 563.04759
|
|
6070.0000 -94.70602 -92.31118 2.39484 1.93372 -92.81166 506.57555
|
|
6075.0000 -95.15010 -91.75088 3.39922 1.97997 -92.27977 556.14700
|
|
6080.0000 -94.45321 -91.45847 2.99474 2.01141 -91.91820 563.11110
|
|
6085.0000 -94.87111 -91.74667 3.12444 2.05158 -91.45622 590.53795
|
|
6090.0000 -94.75902 -92.45040 2.30863 1.96195 -92.48694 519.49082
|
|
6095.0000 -95.02369 -92.78796 2.23573 1.95895 -92.52151 507.33454
|
|
6100.0000 -95.21522 -91.87709 3.33812 1.97358 -92.35315 549.21172
|
|
6105.0000 -94.80295 -92.12333 2.67962 1.96925 -92.40303 531.59950
|
|
6110.0000 -95.28934 -92.57739 2.71195 1.98881 -92.17804 543.53797
|
|
6115.0000 -95.18834 -92.11196 3.07638 1.97898 -92.29114 541.38023
|
|
6120.0000 -94.94242 -92.26978 2.67264 1.97373 -92.35146 555.90730
|
|
6125.0000 -94.48911 -91.56442 2.92469 1.98498 -92.22211 527.33220
|
|
6130.0000 -95.31819 -92.29112 3.02707 1.96126 -92.49485 527.91607
|
|
6135.0000 -95.58852 -91.69724 3.89129 1.99969 -92.05294 567.67051
|
|
6140.0000 -94.90967 -92.36254 2.54713 1.99787 -92.07387 528.92512
|
|
6145.0000 -94.05502 -91.33886 2.71616 2.01127 -91.91976 544.69981
|
|
6150.0000 -95.30707 -92.49394 2.81313 2.01419 -91.88615 550.60810
|
|
6155.0000 -95.17578 -92.18004 2.99574 1.95734 -92.54000 547.00831
|
|
6160.0000 -95.48950 -93.01369 2.47581 1.95282 -92.59195 528.83934
|
|
6165.0000 -95.16490 -92.25672 2.90818 1.93780 -92.76469 521.04559
|
|
6170.0000 -95.79826 -93.33899 2.45927 1.92010 -92.96823 513.99597
|
|
6175.0000 -95.57021 -93.34519 2.22502 1.89206 -93.29074 486.29425
|
|
6180.0000 -95.19470 -92.53391 2.66079 1.91014 -93.08280 514.87826
|
|
6185.0000 -94.96888 -91.52499 3.44388 1.99742 -92.07909 559.32037
|
|
6190.0000 -94.64319 -92.13931 2.50388 1.99645 -92.09024 545.59007
|
|
6195.0000 -93.57386 -90.76656 2.80731 2.06548 -91.29639 597.61198
|
|
6200.0000 -94.06226 -91.54346 2.51880 2.05489 -91.41813 587.82032
|
|
6205.0000 -95.69908 -92.81447 2.88461 1.99525 -92.10402 582.57486
|
|
6210.0000 -95.19183 -92.67887 2.51296 1.95158 -92.60616 523.95117
|
|
6215.0000 -94.87007 -92.47039 2.39968 1.94967 -92.62814 516.01848
|
|
6220.0000 -94.79359 -91.93447 2.85912 1.97947 -92.28547 521.76362
|
|
6225.0000 -93.95021 -91.13841 2.81181 2.02838 -91.72294 549.30660
|
|
6230.0000 -94.41569 -92.02777 2.38792 2.05005 -91.47384 576.38050
|
|
6235.0000 -94.80546 -92.43062 2.37484 1.96456 -92.45691 499.94069
|
|
6240.0000 -95.80492 -93.58028 2.22464 1.92941 -92.86117 480.06774
|
|
6245.0000 -95.17249 -92.88142 2.29107 1.92682 -92.89095 478.77283
|
|
6250.0000 -95.63757 -93.04824 2.58934 1.93762 -92.76682 480.03143
|
|
FREEZING PROCESS: loop number 26 T-loop= 518.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 518.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.31570 0.87887 0.33661
|
|
force_rgl> df(natom) -1.22108 -2.66348 0.41971
|
|
6255.0000 -95.03012 -92.48551 2.54461 1.91429 -93.03504 482.65344
|
|
6260.0000 -95.20983 -92.37883 2.83100 1.94676 -92.66168 500.88300
|
|
6265.0000 -95.76396 -92.37218 3.39178 1.97278 -92.36240 544.65990
|
|
6270.0000 -94.97658 -92.52840 2.44819 1.96364 -92.46748 530.40671
|
|
6275.0000 -96.24352 -93.60327 2.64025 1.92950 -92.86012 501.65716
|
|
6280.0000 -95.67466 -93.27162 2.40304 1.89047 -93.30906 465.36667
|
|
6285.0000 -95.45529 -93.13169 2.32360 1.91403 -93.03805 488.69884
|
|
6290.0000 -95.76473 -93.48247 2.28227 1.86831 -93.56384 430.82492
|
|
6295.0000 -94.92519 -92.66047 2.26472 1.92934 -92.86194 497.75866
|
|
6300.0000 -95.34245 -92.86269 2.47975 1.96446 -92.45811 526.55295
|
|
6305.0000 -94.60926 -91.27728 3.33198 1.96088 -92.49931 518.96056
|
|
6310.0000 -95.31470 -93.00743 2.30727 2.00402 -92.00309 556.84351
|
|
6315.0000 -95.08796 -92.25711 2.83085 1.95166 -92.60532 511.08488
|
|
6320.0000 -94.71093 -92.49990 2.21103 1.99254 -92.13518 553.50346
|
|
6325.0000 -94.66540 -92.04558 2.61982 1.97656 -92.31888 530.30685
|
|
6330.0000 -95.50551 -92.95863 2.54688 1.97518 -92.33486 552.09895
|
|
6335.0000 -94.63420 -92.05851 2.57569 1.96675 -92.43172 552.85845
|
|
6340.0000 -94.89158 -91.63752 3.25407 2.00614 -91.97878 594.78527
|
|
6345.0000 -95.00665 -91.92801 3.07865 2.03478 -91.64936 606.80961
|
|
6350.0000 -95.62022 -92.83132 2.78890 2.00216 -92.02450 552.03867
|
|
6355.0000 -95.09386 -92.32043 2.77343 1.95448 -92.57284 501.27577
|
|
6360.0000 -94.98107 -92.03988 2.94119 1.97215 -92.36965 521.60400
|
|
6365.0000 -95.32604 -92.25409 3.07196 1.98631 -92.20678 536.19183
|
|
6370.0000 -95.22733 -92.25944 2.96789 1.98884 -92.17775 540.36276
|
|
6375.0000 -95.12498 -92.19753 2.92745 1.99820 -92.07010 533.82230
|
|
6380.0000 -94.91607 -92.18620 2.72987 1.96617 -92.43845 515.68393
|
|
6385.0000 -94.60312 -91.64944 2.95368 2.00333 -92.01102 576.56495
|
|
6390.0000 -94.25994 -90.80767 3.45227 2.01286 -91.90150 559.28732
|
|
6395.0000 -95.08948 -92.02790 3.06158 2.06563 -91.29460 602.75086
|
|
6400.0000 -94.71925 -92.07333 2.64592 2.00375 -92.00621 552.48955
|
|
6405.0000 -95.05453 -92.51236 2.54217 1.94280 -92.70721 472.77517
|
|
6410.0000 -94.86431 -92.05191 2.81240 1.99268 -92.13353 560.82940
|
|
6415.0000 -95.05887 -92.17344 2.88543 1.99052 -92.15837 562.15052
|
|
6420.0000 -95.37541 -92.40472 2.97069 1.96779 -92.41978 549.20938
|
|
6425.0000 -94.48492 -92.15843 2.32649 1.97695 -92.31450 497.81332
|
|
6430.0000 -94.98921 -92.40807 2.58114 1.97371 -92.35169 522.63319
|
|
6435.0000 -95.48434 -92.37797 3.10637 1.94231 -92.71288 503.64241
|
|
6440.0000 -95.52552 -92.71166 2.81386 1.93592 -92.78635 488.87954
|
|
6445.0000 -95.41725 -92.84796 2.56928 1.91966 -92.97325 494.85559
|
|
6450.0000 -95.46082 -92.87175 2.58907 1.91126 -93.06992 482.58416
|
|
6455.0000 -95.71845 -92.20061 3.51784 1.92982 -92.85647 517.28863
|
|
6460.0000 -94.81829 -92.03161 2.78668 2.01900 -91.83089 598.22626
|
|
6465.0000 -95.13849 -92.42599 2.71251 2.00370 -92.00683 567.22604
|
|
6470.0000 -95.28003 -92.54594 2.73409 1.95331 -92.58634 523.01667
|
|
6475.0000 -95.02784 -92.63374 2.39410 1.98517 -92.21997 540.97048
|
|
6480.0000 -95.51009 -93.40259 2.10749 1.91381 -93.04054 497.77355
|
|
6485.0000 -95.13896 -92.63391 2.50505 1.94797 -92.64773 525.70635
|
|
6490.0000 -94.70611 -92.44731 2.25880 1.94597 -92.67070 515.26438
|
|
6495.0000 -95.31823 -92.46178 2.85645 1.96600 -92.44039 511.64352
|
|
6500.0000 -95.19708 -92.85891 2.33817 1.95413 -92.57692 527.65455
|
|
FREEZING PROCESS: loop number 27 T-loop= 493.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 493.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.79635 1.02615 0.04406
|
|
force_rgl> df(natom) 0.46981 1.26563 0.58773
|
|
6505.0000 -95.97076 -93.33022 2.64054 1.86346 -93.61962 433.88295
|
|
6510.0000 -95.05639 -92.95105 2.10534 1.89247 -93.28600 488.93338
|
|
6515.0000 -95.66070 -92.91176 2.74894 1.93448 -92.80286 525.66927
|
|
6520.0000 -95.25198 -92.80658 2.44540 1.94526 -92.67884 512.28053
|
|
6525.0000 -95.02046 -92.89032 2.13013 1.96105 -92.49732 535.35200
|
|
6530.0000 -95.47401 -93.00369 2.47033 1.90620 -93.12811 458.47458
|
|
6535.0000 -95.41722 -92.94027 2.47695 1.90273 -93.16806 461.09646
|
|
6540.0000 -95.49232 -93.30012 2.19220 1.91687 -93.00541 477.90421
|
|
6545.0000 -96.04614 -93.49421 2.55192 1.90095 -93.18844 475.22938
|
|
6550.0000 -95.36596 -92.66700 2.69895 1.91708 -93.00295 502.41442
|
|
6555.0000 -94.90140 -92.65069 2.25070 1.94953 -92.62980 507.61028
|
|
6560.0000 -96.05725 -94.05296 2.00429 1.89863 -93.21511 479.30925
|
|
6565.0000 -95.65431 -93.10263 2.55168 1.85793 -93.68320 438.61542
|
|
6570.0000 -95.49147 -92.67609 2.81538 1.92949 -92.86021 505.82221
|
|
6575.0000 -95.53275 -92.90985 2.62290 1.95412 -92.57703 529.40372
|
|
6580.0000 -95.90985 -93.23163 2.67822 1.90394 -93.15414 480.32384
|
|
6585.0000 -95.48836 -93.04335 2.44501 1.89958 -93.20421 471.81310
|
|
6590.0000 -95.99137 -93.03956 2.95181 1.91194 -93.06210 485.91034
|
|
6595.0000 -94.97083 -92.23282 2.73801 1.91772 -92.99556 495.12381
|
|
6600.0000 -95.36380 -92.97277 2.39103 1.96474 -92.45493 543.33978
|
|
6605.0000 -95.71487 -93.12226 2.59261 1.89256 -93.28500 469.48343
|
|
6610.0000 -95.89854 -93.83558 2.06297 1.86551 -93.59606 451.27646
|
|
6615.0000 -96.35197 -93.05980 3.29217 1.89586 -93.24703 490.94459
|
|
6620.0000 -95.26239 -93.00412 2.25827 1.92050 -92.96361 468.44931
|
|
6625.0000 -95.68775 -93.38889 2.29886 1.89341 -93.27522 470.92667
|
|
6630.0000 -95.25631 -92.73674 2.51957 1.91844 -92.98736 509.14311
|
|
6635.0000 -95.67217 -92.77780 2.89437 1.91482 -93.02891 485.99284
|
|
6640.0000 -95.63939 -93.32218 2.31721 1.92881 -92.86805 507.75917
|
|
6645.0000 -95.64559 -92.94024 2.70534 1.91763 -92.99662 501.07902
|
|
6650.0000 -95.41446 -92.93132 2.48315 1.87234 -93.51748 460.58020
|
|
6655.0000 -95.49786 -92.64402 2.85383 1.93773 -92.76554 532.07849
|
|
6660.0000 -95.34281 -92.81597 2.52683 1.96704 -92.42839 533.65036
|
|
6665.0000 -95.54465 -93.13547 2.40918 1.90204 -93.17596 485.42673
|
|
6670.0000 -95.32725 -92.58262 2.74463 1.96739 -92.42440 557.95083
|
|
6675.0000 -96.10808 -93.36580 2.74228 1.92722 -92.88632 523.73241
|
|
6680.0000 -96.34611 -94.20522 2.14089 1.84643 -93.81549 460.64108
|
|
6685.0000 -95.84319 -93.23898 2.60421 1.86182 -93.63843 481.49303
|
|
6690.0000 -95.37868 -92.78156 2.59712 1.91634 -93.01152 525.89958
|
|
6695.0000 -94.70387 -92.18439 2.51948 1.97143 -92.37791 524.19815
|
|
6700.0000 -94.86710 -92.19851 2.66858 1.99722 -92.08137 557.09535
|
|
6705.0000 -95.15926 -92.61982 2.53944 1.95693 -92.54466 490.06394
|
|
6710.0000 -95.46119 -92.86887 2.59232 1.95940 -92.51627 527.81177
|
|
6715.0000 -95.27578 -92.74515 2.53064 1.94676 -92.66161 506.01674
|
|
6720.0000 -95.59041 -92.81062 2.77978 1.94729 -92.65553 516.62455
|
|
6725.0000 -94.92614 -92.41601 2.51013 1.95737 -92.53959 528.47838
|
|
6730.0000 -95.84036 -93.44721 2.39315 1.92448 -92.91790 508.02578
|
|
6735.0000 -95.75910 -93.51498 2.24413 1.85869 -93.67445 433.68387
|
|
6740.0000 -95.50975 -93.30702 2.20273 1.87286 -93.51153 451.10733
|
|
6745.0000 -94.78440 -92.65305 2.13135 1.94817 -92.64543 520.86937
|
|
6750.0000 -95.11568 -92.06628 3.04941 1.94761 -92.65184 504.77897
|
|
FREEZING PROCESS: loop number 28 T-loop= 468.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 468.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.20289 -1.57757 0.38290
|
|
force_rgl> df(natom) 3.39988 -0.33525 0.24480
|
|
6755.0000 -95.75927 -92.84340 2.91587 1.95883 -92.52281 508.12641
|
|
6760.0000 -95.64823 -93.03493 2.61330 1.89943 -93.20599 459.19083
|
|
6765.0000 -95.57165 -92.96974 2.60191 1.90162 -93.18080 484.35873
|
|
6770.0000 -95.71715 -93.13610 2.58106 1.91009 -93.08337 505.18503
|
|
6775.0000 -96.50277 -94.06782 2.43494 1.86768 -93.57105 488.62621
|
|
6780.0000 -96.02903 -93.86530 2.16373 1.83480 -93.94918 443.78292
|
|
6785.0000 -96.22674 -94.29947 1.92728 1.83792 -93.91335 432.89514
|
|
6790.0000 -96.34809 -93.32255 3.02554 1.84606 -93.81978 437.44884
|
|
6795.0000 -96.06213 -93.74203 2.32010 1.90052 -93.19345 493.70077
|
|
6800.0000 -95.74421 -93.04440 2.69980 1.87935 -93.43687 464.54314
|
|
6805.0000 -95.63948 -93.50355 2.13593 1.88272 -93.39816 495.31751
|
|
6810.0000 -96.60209 -94.20859 2.39350 1.83586 -93.93708 436.53351
|
|
6815.0000 -96.34011 -94.37311 1.96700 1.79870 -94.36439 395.89835
|
|
6820.0000 -95.53048 -93.28985 2.24063 1.89516 -93.25512 496.95676
|
|
6825.0000 -95.68979 -93.16404 2.52574 1.87148 -93.52737 465.47508
|
|
6830.0000 -95.33138 -93.12216 2.20922 1.88749 -93.34330 463.48477
|
|
6835.0000 -95.71442 -93.50261 2.21181 1.88164 -93.41057 456.27032
|
|
6840.0000 -95.73896 -93.58871 2.15025 1.87913 -93.43937 433.83594
|
|
6845.0000 -95.53430 -93.41734 2.11696 1.89173 -93.29449 456.02236
|
|
6850.0000 -96.00268 -93.86251 2.14018 1.88863 -93.33015 474.03683
|
|
6855.0000 -95.80351 -93.75222 2.05130 1.85682 -93.69596 445.33749
|
|
6860.0000 -96.12661 -94.32136 1.80525 1.83362 -93.96285 410.20582
|
|
6865.0000 -96.28213 -93.96467 2.31746 1.81522 -94.17442 407.74926
|
|
6870.0000 -95.22310 -93.43246 1.79064 1.86867 -93.55976 458.02869
|
|
6875.0000 -96.09525 -93.77923 2.31603 1.85894 -93.67165 437.00428
|
|
6880.0000 -95.60087 -92.56878 3.03210 1.90657 -93.12387 495.58796
|
|
6885.0000 -95.36055 -92.89878 2.46176 1.94046 -92.73410 531.19785
|
|
6890.0000 -96.36970 -94.05563 2.31407 1.86231 -93.63283 470.53166
|
|
6895.0000 -95.60637 -93.36725 2.23912 1.84877 -93.78854 442.43163
|
|
6900.0000 -96.32589 -94.39593 1.92996 1.84101 -93.87778 454.44393
|
|
6905.0000 -96.32525 -94.22322 2.10203 1.80428 -94.30019 413.72315
|
|
6910.0000 -96.32636 -94.12868 2.19768 1.81665 -94.15792 431.03385
|
|
6915.0000 -95.72388 -94.00576 1.71812 1.80965 -94.23844 412.86308
|
|
6920.0000 -96.30180 -93.84397 2.45784 1.84072 -93.88113 446.60722
|
|
6925.0000 -95.27791 -93.29016 1.98775 1.86809 -93.56634 428.91273
|
|
6930.0000 -95.72361 -93.34937 2.37424 1.90897 -93.09626 476.81069
|
|
6935.0000 -95.58006 -93.20982 2.37024 1.90699 -93.11900 474.24417
|
|
6940.0000 -95.10906 -92.50918 2.59988 1.91789 -92.99369 471.23137
|
|
6945.0000 -94.69908 -92.53571 2.16338 1.93941 -92.74621 493.47119
|
|
6950.0000 -95.56500 -93.11822 2.44678 1.93672 -92.77708 503.35337
|
|
6955.0000 -95.74205 -93.14128 2.60077 1.92848 -92.87191 503.16870
|
|
6960.0000 -94.81635 -92.52101 2.29533 1.92665 -92.89291 491.84226
|
|
6965.0000 -95.08680 -92.84621 2.24058 1.93370 -92.81189 501.11015
|
|
6970.0000 -94.98448 -92.65566 2.32881 1.91872 -92.98415 457.34536
|
|
6975.0000 -95.29264 -92.80921 2.48343 1.95264 -92.59407 514.41941
|
|
6980.0000 -95.62384 -92.32102 3.30282 1.93091 -92.84394 490.89916
|
|
6985.0000 -94.85158 -92.24992 2.60166 1.97157 -92.37631 531.04714
|
|
6990.0000 -95.20091 -92.75201 2.44890 1.96431 -92.45985 540.70488
|
|
6995.0000 -95.26039 -92.39617 2.86423 1.97766 -92.30627 544.07044
|
|
7000.0000 -95.22894 -92.20695 3.02199 1.93953 -92.74476 520.51840
|
|
FREEZING PROCESS: loop number 29 T-loop= 443.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 443.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.37648 -0.95237 -0.69867
|
|
force_rgl> df(natom) -0.76685 1.74188 -1.34363
|
|
7005.0000 -96.25294 -93.93125 2.32169 1.90529 -93.13862 500.24736
|
|
7010.0000 -96.25350 -94.03338 2.22012 1.82820 -94.02513 404.81196
|
|
7015.0000 -95.36476 -93.09026 2.27450 1.87520 -93.48464 453.41705
|
|
7020.0000 -95.70640 -93.31365 2.39275 1.87888 -93.44231 460.90188
|
|
7025.0000 -95.66593 -93.31257 2.35337 1.90215 -93.17472 484.22333
|
|
7030.0000 -96.46261 -94.01797 2.44464 1.84519 -93.82977 430.88237
|
|
7035.0000 -95.95481 -93.83702 2.11780 1.83933 -93.89714 408.43272
|
|
7040.0000 -95.34482 -93.42142 1.92339 1.86653 -93.58434 422.12471
|
|
7045.0000 -95.51195 -93.56987 1.94209 1.88974 -93.31738 458.53351
|
|
7050.0000 -95.75684 -93.56112 2.19572 1.85833 -93.67862 431.21360
|
|
7055.0000 -95.52913 -93.43186 2.09727 1.89798 -93.22262 479.71753
|
|
7060.0000 -96.45206 -94.06057 2.39149 1.86288 -93.62626 444.84148
|
|
7065.0000 -96.32746 -93.93359 2.39387 1.83328 -93.96669 414.10282
|
|
7070.0000 -96.54945 -94.52904 2.02041 1.81158 -94.21627 404.54762
|
|
7075.0000 -95.99877 -93.89697 2.10180 1.81517 -94.17497 399.07550
|
|
7080.0000 -95.72611 -93.52962 2.19650 1.88594 -93.36114 461.48272
|
|
7085.0000 -95.18817 -92.58413 2.60403 1.90173 -93.17949 486.98955
|
|
7090.0000 -95.56598 -92.86744 2.69854 1.92288 -92.93626 500.19861
|
|
7095.0000 -94.98304 -92.76245 2.22059 1.95973 -92.51249 511.63434
|
|
7100.0000 -95.43286 -93.20502 2.22784 1.92251 -92.94054 471.44914
|
|
7105.0000 -95.88218 -93.92396 1.95822 1.86415 -93.61174 429.20256
|
|
7110.0000 -95.68634 -93.48705 2.19929 1.85024 -93.77166 425.39000
|
|
7115.0000 -95.24073 -93.52777 1.71296 1.86795 -93.56802 453.56154
|
|
7120.0000 -96.17663 -93.86573 2.31090 1.86374 -93.61636 442.13814
|
|
7125.0000 -95.82891 -93.90035 1.92856 1.84213 -93.86491 427.52943
|
|
7130.0000 -95.67159 -93.22480 2.44679 1.88143 -93.41299 479.53882
|
|
7135.0000 -96.06631 -93.56114 2.50517 1.87078 -93.53549 478.26624
|
|
7140.0000 -95.81909 -93.45124 2.36785 1.88459 -93.37664 482.91156
|
|
7145.0000 -96.21087 -93.93260 2.27828 1.86957 -93.54933 480.95853
|
|
7150.0000 -96.51023 -94.09085 2.41938 1.82069 -94.11149 435.46474
|
|
7155.0000 -96.06083 -93.62898 2.43186 1.86354 -93.61876 463.30994
|
|
7160.0000 -95.94165 -94.05792 1.88373 1.84384 -93.84525 448.23881
|
|
7165.0000 -95.62605 -93.31559 2.31046 1.87930 -93.43740 489.89479
|
|
7170.0000 -95.62650 -93.49958 2.12692 1.87687 -93.46538 484.42195
|
|
7175.0000 -95.87033 -93.86008 2.01024 1.86830 -93.56396 483.85069
|
|
7180.0000 -96.10172 -94.02059 2.08113 1.85104 -93.76243 451.90902
|
|
7185.0000 -96.75869 -94.31473 2.44396 1.81653 -94.15937 424.93325
|
|
7190.0000 -96.81017 -94.22384 2.58633 1.80630 -94.27701 426.55498
|
|
7195.0000 -97.00607 -94.82365 2.18243 1.79799 -94.37250 414.34863
|
|
7200.0000 -96.09109 -93.55755 2.53354 1.81503 -94.17659 434.44774
|
|
7205.0000 -95.07926 -92.87794 2.20132 1.90255 -93.17007 515.39474
|
|
7210.0000 -96.37423 -94.44741 1.92682 1.85471 -93.72031 472.73044
|
|
7215.0000 -96.22758 -93.99593 2.23165 1.81457 -94.18192 431.33976
|
|
7220.0000 -96.15694 -94.22523 1.93171 1.80738 -94.26459 423.59180
|
|
7225.0000 -96.15530 -94.09260 2.06270 1.79341 -94.42518 398.58953
|
|
7230.0000 -96.28251 -93.98927 2.29324 1.80862 -94.25035 412.79410
|
|
7235.0000 -96.41878 -94.55496 1.86382 1.79170 -94.44490 396.62286
|
|
7240.0000 -96.08323 -93.68298 2.40025 1.82480 -94.06426 436.86473
|
|
7245.0000 -95.70327 -93.01221 2.69106 1.88116 -93.41607 488.47085
|
|
7250.0000 -96.19104 -93.28745 2.90360 1.90510 -93.14072 514.05028
|
|
FREEZING PROCESS: loop number 30 T-loop= 418.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 418.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.93470 0.88399 -1.22059
|
|
force_rgl> df(natom) 2.31041 1.95180 -0.03404
|
|
7255.0000 -96.13571 -94.10241 2.03329 1.84619 -93.81828 425.93203
|
|
7260.0000 -96.65706 -94.20128 2.45578 1.80658 -94.27371 389.97737
|
|
7265.0000 -96.48639 -94.41573 2.07067 1.80731 -94.26532 414.39810
|
|
7270.0000 -96.88931 -95.26567 1.62364 1.78510 -94.52082 401.51258
|
|
7275.0000 -96.64663 -94.32948 2.31715 1.76555 -94.74561 370.30283
|
|
7280.0000 -95.68912 -93.33183 2.35729 1.84793 -93.79823 446.04131
|
|
7285.0000 -96.40468 -93.80812 2.59656 1.85383 -93.73036 449.35581
|
|
7290.0000 -96.76911 -93.77893 2.99018 1.83132 -93.98926 434.00454
|
|
7295.0000 -95.86991 -93.79655 2.07335 1.88314 -93.39327 493.61752
|
|
7300.0000 -96.18170 -94.10194 2.07976 1.84258 -93.85971 457.75846
|
|
7305.0000 -96.13381 -94.04306 2.09075 1.81199 -94.21149 420.73709
|
|
7310.0000 -96.03298 -93.96776 2.06522 1.84446 -93.83814 464.19310
|
|
7315.0000 -96.29089 -94.10988 2.18101 1.83105 -93.99237 424.92935
|
|
7320.0000 -96.10677 -94.24278 1.86398 1.84443 -93.83844 448.03097
|
|
7325.0000 -96.67457 -94.69453 1.98004 1.81709 -94.15287 427.68142
|
|
7330.0000 -96.15117 -94.34911 1.80206 1.77668 -94.61766 383.91810
|
|
7335.0000 -96.27128 -94.08860 2.18268 1.79896 -94.36139 398.15256
|
|
7340.0000 -96.19275 -94.25466 1.93809 1.79183 -94.44344 382.91823
|
|
7345.0000 -96.05741 -93.63521 2.42220 1.82836 -94.02333 408.30213
|
|
7350.0000 -96.13076 -93.82334 2.30742 1.84626 -93.81738 429.51955
|
|
7355.0000 -96.14597 -93.97309 2.17288 1.82923 -94.01328 416.93354
|
|
7360.0000 -95.51283 -93.57892 1.93391 1.82030 -94.11601 390.58059
|
|
7365.0000 -96.24946 -94.26546 1.98400 1.83797 -93.91282 419.93591
|
|
7370.0000 -96.04913 -94.00115 2.04798 1.82322 -94.08235 417.28476
|
|
7375.0000 -96.44535 -94.64855 1.79680 1.82114 -94.10630 427.47660
|
|
7380.0000 -96.67230 -94.72993 1.94237 1.77827 -94.59934 387.97963
|
|
7385.0000 -96.17752 -94.06871 2.10880 1.79258 -94.43475 405.25460
|
|
7390.0000 -96.86427 -94.45382 2.41045 1.79655 -94.38907 416.87581
|
|
7395.0000 -96.78697 -94.25816 2.52881 1.78839 -94.48293 399.63890
|
|
7400.0000 -96.53353 -94.56524 1.96829 1.80553 -94.28585 414.15297
|
|
7405.0000 -96.25625 -94.34928 1.90697 1.76735 -94.72494 376.67947
|
|
7410.0000 -96.38135 -94.20788 2.17348 1.80699 -94.26907 411.35989
|
|
7415.0000 -96.89730 -94.60282 2.29448 1.84722 -93.80634 465.18039
|
|
7420.0000 -95.77151 -93.85255 1.91896 1.82721 -94.03656 451.92955
|
|
7425.0000 -96.25151 -93.94959 2.30192 1.83176 -93.98415 436.61223
|
|
7430.0000 -96.51479 -94.32723 2.18756 1.81554 -94.17070 433.16159
|
|
7435.0000 -96.86203 -94.69992 2.16211 1.76031 -94.80588 372.66242
|
|
7440.0000 -96.12256 -94.00653 2.11603 1.78915 -94.47419 392.28167
|
|
7445.0000 -96.43226 -93.99327 2.43899 1.83210 -93.98027 433.35645
|
|
7450.0000 -96.22534 -94.38589 1.83946 1.82418 -94.07132 415.53206
|
|
7455.0000 -96.34677 -94.12193 2.22485 1.81088 -94.22435 421.18934
|
|
7460.0000 -96.78563 -94.73834 2.04730 1.78813 -94.48598 389.95241
|
|
7465.0000 -96.44231 -94.46844 1.97386 1.78895 -94.47654 405.05388
|
|
7470.0000 -96.41567 -94.23126 2.18441 1.79257 -94.43485 397.76356
|
|
7475.0000 -96.06267 -94.11933 1.94334 1.81455 -94.18206 411.37545
|
|
7480.0000 -96.46545 -94.38269 2.08276 1.81336 -94.19584 401.17367
|
|
7485.0000 -96.65648 -94.58340 2.07307 1.79615 -94.39370 404.13982
|
|
7490.0000 -96.52342 -94.20581 2.31760 1.79404 -94.41797 388.83170
|
|
7495.0000 -95.42377 -93.71692 1.70684 1.83516 -93.94505 435.01328
|
|
7500.0000 -96.11647 -94.35910 1.75737 1.82113 -94.10641 431.90142
|
|
FREEZING PROCESS: loop number 31 T-loop= 393.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 393.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.02255 2.25537 1.83086
|
|
force_rgl> df(natom) -0.27568 0.96952 -3.05071
|
|
7505.0000 -96.38094 -94.62860 1.75234 1.80286 -94.31650 421.53877
|
|
7510.0000 -96.54633 -94.53074 2.01559 1.76571 -94.74374 366.18612
|
|
7515.0000 -96.80487 -95.15456 1.65031 1.75645 -94.85027 371.81195
|
|
7520.0000 -96.61840 -94.25684 2.36156 1.80027 -94.34634 407.34608
|
|
7525.0000 -95.81499 -93.86564 1.94935 1.82417 -94.07148 425.15843
|
|
7530.0000 -95.94231 -93.97703 1.96527 1.83686 -93.92557 434.85902
|
|
7535.0000 -95.80342 -93.69701 2.10641 1.85325 -93.73708 440.87321
|
|
7540.0000 -95.87737 -93.71264 2.16472 1.85636 -93.70129 425.44082
|
|
7545.0000 -95.85421 -93.85375 2.00046 1.86766 -93.57128 434.05150
|
|
7550.0000 -95.84664 -93.55868 2.28795 1.83876 -93.90364 410.36520
|
|
7555.0000 -95.84532 -94.06132 1.78400 1.88463 -93.37614 444.42251
|
|
7560.0000 -96.00069 -94.02985 1.97084 1.84283 -93.85693 401.52080
|
|
7565.0000 -96.40506 -94.78826 1.61680 1.80482 -94.29404 403.64992
|
|
7570.0000 -96.47311 -93.84394 2.62917 1.81097 -94.22331 420.34332
|
|
7575.0000 -96.46881 -94.31461 2.15420 1.81311 -94.19871 416.52203
|
|
7580.0000 -96.63500 -94.77147 1.86353 1.78594 -94.51116 400.62582
|
|
7585.0000 -96.61982 -94.74960 1.87023 1.75763 -94.83673 375.88632
|
|
7590.0000 -96.53445 -94.63959 1.89486 1.76658 -94.73374 382.28774
|
|
7595.0000 -96.20625 -94.43621 1.77004 1.78904 -94.47549 400.69074
|
|
7600.0000 -96.77832 -94.55566 2.22266 1.78780 -94.48968 394.62597
|
|
7605.0000 -96.67679 -94.31728 2.35951 1.78055 -94.57306 392.29770
|
|
7610.0000 -96.49305 -94.38961 2.10344 1.81050 -94.22870 430.96935
|
|
7615.0000 -96.78455 -94.92984 1.85471 1.78511 -94.52068 397.20540
|
|
7620.0000 -96.01671 -94.46748 1.54923 1.77338 -94.65556 374.19063
|
|
7625.0000 -95.87711 -93.66766 2.20945 1.82295 -94.08550 379.73409
|
|
7630.0000 -95.89924 -93.89656 2.00268 1.81846 -94.13715 388.75274
|
|
7635.0000 -95.79938 -93.91912 1.88026 1.84663 -93.81312 406.69225
|
|
7640.0000 -95.90245 -93.70010 2.20235 1.86222 -93.63389 422.39396
|
|
7645.0000 -95.78865 -93.65914 2.12951 1.85611 -93.70414 400.11367
|
|
7650.0000 -95.78767 -93.86703 1.92064 1.84184 -93.86827 407.69870
|
|
7655.0000 -95.92342 -94.43617 1.48725 1.80403 -94.30308 358.41498
|
|
7660.0000 -96.09518 -94.16654 1.92864 1.80028 -94.34625 352.13071
|
|
7665.0000 -95.97379 -93.80140 2.17239 1.83570 -93.93887 390.29258
|
|
7670.0000 -95.98444 -93.72351 2.26093 1.85796 -93.68285 412.12701
|
|
7675.0000 -95.78218 -93.57054 2.21164 1.86266 -93.62887 429.14349
|
|
7680.0000 -96.38639 -94.28334 2.10305 1.83586 -93.93708 396.02402
|
|
7685.0000 -95.95793 -93.85777 2.10016 1.81038 -94.23001 372.79594
|
|
7690.0000 -95.88208 -93.97999 1.90209 1.83690 -93.92503 395.72909
|
|
7695.0000 -95.86987 -93.68433 2.18553 1.83971 -93.89277 402.09495
|
|
7700.0000 -96.48333 -94.39756 2.08577 1.83199 -93.98152 399.79444
|
|
7705.0000 -96.39502 -94.57626 1.81875 1.81674 -94.15697 378.10587
|
|
7710.0000 -96.14833 -94.39372 1.75461 1.79040 -94.45979 342.24142
|
|
7715.0000 -95.63847 -93.50841 2.13006 1.84931 -93.78239 414.10651
|
|
7720.0000 -95.54596 -93.69468 1.85128 1.87067 -93.53667 416.12674
|
|
7725.0000 -95.35851 -93.21356 2.14495 1.87768 -93.45603 420.42584
|
|
7730.0000 -95.20831 -93.35484 1.85348 1.87231 -93.51782 401.97222
|
|
7735.0000 -96.11770 -93.90130 2.21640 1.86445 -93.60822 418.75159
|
|
7740.0000 -96.42804 -93.82139 2.60665 1.84657 -93.81387 437.29800
|
|
7745.0000 -96.45966 -94.67165 1.78802 1.79842 -94.36766 411.36931
|
|
7750.0000 -96.31115 -94.51398 1.79717 1.78142 -94.56314 395.80173
|
|
FREEZING PROCESS: loop number 32 T-loop= 368.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 368.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.68120 1.64944 -0.92507
|
|
force_rgl> df(natom) -1.02119 -0.46981 3.86307
|
|
7755.0000 -96.77899 -95.21857 1.56042 1.76089 -94.79922 368.04813
|
|
7760.0000 -96.44960 -94.84869 1.60091 1.75988 -94.81082 375.07955
|
|
7765.0000 -96.87805 -94.96316 1.91489 1.74133 -95.02415 357.08121
|
|
7770.0000 -96.72707 -95.31515 1.41192 1.71398 -95.33864 327.36799
|
|
7775.0000 -96.48487 -94.62584 1.85903 1.74674 -94.96197 352.96979
|
|
7780.0000 -96.53721 -95.07296 1.46425 1.77165 -94.67544 380.94998
|
|
7785.0000 -96.48425 -94.86235 1.62189 1.76446 -94.75811 371.33897
|
|
7790.0000 -96.85221 -95.08398 1.76823 1.74632 -94.96673 356.88269
|
|
7795.0000 -96.82079 -94.95450 1.86628 1.74234 -95.01254 344.39781
|
|
7800.0000 -96.74724 -94.72396 2.02328 1.75122 -94.91038 363.91084
|
|
7805.0000 -96.42913 -94.69143 1.73770 1.77655 -94.61916 394.76765
|
|
7810.0000 -96.70341 -94.85169 1.85172 1.76025 -94.80663 358.94524
|
|
7815.0000 -96.59323 -94.78720 1.80603 1.75707 -94.84311 368.60279
|
|
7820.0000 -96.38599 -94.48534 1.90065 1.77841 -94.59769 388.04404
|
|
7825.0000 -96.66495 -94.77399 1.89097 1.78956 -94.46946 398.36984
|
|
7830.0000 -96.73110 -94.58206 2.14904 1.78559 -94.51521 394.97279
|
|
7835.0000 -95.99621 -94.41259 1.58361 1.79516 -94.40505 396.13852
|
|
7840.0000 -96.78405 -94.63341 2.15064 1.81135 -94.21892 418.40678
|
|
7845.0000 -96.76257 -94.79048 1.97209 1.78209 -94.55540 395.85679
|
|
7850.0000 -97.30341 -95.14497 2.15845 1.72513 -95.21048 325.80405
|
|
7855.0000 -96.76301 -95.05157 1.71144 1.71129 -95.36968 315.78922
|
|
7860.0000 -96.61876 -94.64550 1.97327 1.77004 -94.69399 372.99175
|
|
7865.0000 -96.60443 -94.73914 1.86530 1.75930 -94.81748 362.61303
|
|
7870.0000 -96.71292 -94.77593 1.93699 1.76606 -94.73970 374.04763
|
|
7875.0000 -96.81434 -95.32350 1.49084 1.72351 -95.22910 322.05055
|
|
7880.0000 -96.98342 -95.23784 1.74558 1.71827 -95.28939 311.81010
|
|
7885.0000 -96.13241 -94.50655 1.62585 1.76128 -94.79471 359.15785
|
|
7890.0000 -96.69472 -94.36189 2.33283 1.78577 -94.51305 377.99664
|
|
7895.0000 -96.39206 -94.65478 1.73728 1.78776 -94.49020 386.21564
|
|
7900.0000 -96.38147 -94.33552 2.04595 1.79250 -94.43574 378.85562
|
|
7905.0000 -96.26523 -94.40393 1.86130 1.79344 -94.42488 394.51172
|
|
7910.0000 -96.94516 -94.66219 2.28297 1.78754 -94.49271 393.00323
|
|
7915.0000 -96.53616 -94.63459 1.90157 1.79191 -94.44242 395.00670
|
|
7920.0000 -97.05852 -95.39036 1.66815 1.74822 -94.94496 351.66194
|
|
7925.0000 -96.56351 -95.16909 1.39442 1.72681 -95.19109 324.98602
|
|
7930.0000 -96.84412 -95.21040 1.63372 1.72028 -95.26629 318.16187
|
|
7935.0000 -96.74197 -95.19845 1.54352 1.72094 -95.25870 320.62702
|
|
7940.0000 -96.98081 -95.44888 1.53193 1.73465 -95.10096 334.35770
|
|
7945.0000 -96.89140 -95.21431 1.67710 1.71057 -95.37795 306.45476
|
|
7950.0000 -96.52169 -94.69660 1.82509 1.74597 -94.97077 343.44289
|
|
7955.0000 -96.69573 -94.70958 1.98615 1.74525 -94.97909 345.98741
|
|
7960.0000 -96.58928 -94.61318 1.97611 1.76964 -94.69853 374.17076
|
|
7965.0000 -96.45550 -94.41101 2.04448 1.78882 -94.47797 392.89910
|
|
7970.0000 -96.15016 -94.20359 1.94657 1.83060 -93.99757 431.73655
|
|
7975.0000 -96.59511 -94.60507 1.99004 1.80584 -94.28228 405.74665
|
|
7980.0000 -96.16224 -94.38296 1.77929 1.78566 -94.51432 388.00324
|
|
7985.0000 -96.66126 -94.95318 1.70808 1.77765 -94.60642 379.16997
|
|
7990.0000 -96.79859 -94.95221 1.84638 1.74768 -94.95115 348.44555
|
|
7995.0000 -96.47129 -94.33142 2.13987 1.77213 -94.66995 379.83240
|
|
8000.0000 -96.64265 -94.74673 1.89593 1.77742 -94.60914 374.63649
|
|
FREEZING PROCESS: loop number 33 T-loop= 343.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 343.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.46338 -4.30601 2.93761
|
|
force_rgl> df(natom) -1.53743 -0.29363 1.10042
|
|
8005.0000 -96.84578 -95.36430 1.48148 1.74040 -95.03480 328.56771
|
|
8010.0000 -96.46162 -94.99661 1.46501 1.70726 -95.41601 288.10428
|
|
8015.0000 -96.79047 -95.04585 1.74462 1.75099 -94.91310 349.86631
|
|
8020.0000 -96.49834 -94.67383 1.82451 1.74896 -94.93641 343.71110
|
|
8025.0000 -97.25543 -95.73347 1.52196 1.72756 -95.18248 326.58202
|
|
8030.0000 -96.76091 -95.71845 1.04246 1.69440 -95.56388 280.40231
|
|
8035.0000 -96.42939 -94.84733 1.58206 1.70605 -95.42993 291.34660
|
|
8040.0000 -96.82463 -95.26453 1.56010 1.75014 -94.92280 343.37876
|
|
8045.0000 -96.81800 -95.37182 1.44619 1.70655 -95.42410 309.97468
|
|
8050.0000 -96.97045 -95.53005 1.44040 1.70531 -95.43836 314.15550
|
|
8055.0000 -96.82938 -94.99612 1.83326 1.70003 -95.49908 307.15232
|
|
8060.0000 -96.81986 -94.74276 2.07710 1.73567 -95.08921 344.29201
|
|
8065.0000 -96.94801 -95.31278 1.63523 1.72174 -95.24944 337.15948
|
|
8070.0000 -96.70979 -95.14967 1.56013 1.73637 -95.08114 348.34295
|
|
8075.0000 -96.78387 -94.85492 1.92895 1.74428 -94.99026 354.44726
|
|
8080.0000 -96.62145 -94.95690 1.66454 1.75044 -94.91942 356.49870
|
|
8085.0000 -96.76498 -95.03795 1.72703 1.73879 -95.05339 346.05643
|
|
8090.0000 -96.61734 -94.97368 1.64366 1.74375 -94.99638 356.95602
|
|
8095.0000 -96.80964 -95.18802 1.62162 1.73728 -95.07069 338.51446
|
|
8100.0000 -97.27979 -95.68878 1.59101 1.70406 -95.45280 310.79126
|
|
8105.0000 -96.72143 -94.93843 1.78301 1.72483 -95.21391 332.93042
|
|
8110.0000 -96.95585 -95.36008 1.59577 1.71758 -95.29723 326.66723
|
|
8115.0000 -96.92907 -95.46703 1.46204 1.72763 -95.18168 332.49907
|
|
8120.0000 -96.97374 -95.60916 1.36458 1.68868 -95.62970 299.15204
|
|
8125.0000 -97.17153 -95.40726 1.76427 1.69214 -95.58981 296.44753
|
|
8130.0000 -96.33345 -94.54238 1.79107 1.71378 -95.34097 325.02783
|
|
8135.0000 -96.76243 -94.35437 2.40806 1.78131 -94.56435 389.31125
|
|
8140.0000 -97.10248 -95.13001 1.97247 1.75174 -94.90444 365.48707
|
|
8145.0000 -96.57105 -94.84593 1.72512 1.73007 -95.15369 336.87971
|
|
8150.0000 -97.36954 -95.20952 2.16002 1.73078 -95.14554 338.12155
|
|
8155.0000 -97.11050 -95.32466 1.78584 1.72562 -95.20483 340.33751
|
|
8160.0000 -97.13178 -95.59405 1.53773 1.70538 -95.43763 306.78164
|
|
8165.0000 -97.02475 -95.29263 1.73212 1.73907 -95.05010 347.14450
|
|
8170.0000 -96.95415 -95.75123 1.20292 1.71433 -95.33464 323.42114
|
|
8175.0000 -97.03924 -95.85850 1.18074 1.67504 -95.78652 285.02914
|
|
8180.0000 -96.59079 -95.04085 1.54994 1.70868 -95.39967 317.53070
|
|
8185.0000 -96.86004 -95.26306 1.59698 1.72870 -95.16943 341.71517
|
|
8190.0000 -96.79616 -94.94409 1.85207 1.72822 -95.17496 340.43407
|
|
8195.0000 -97.16993 -95.22335 1.94659 1.73382 -95.11047 344.38189
|
|
8200.0000 -97.18624 -95.67923 1.50700 1.71193 -95.36228 325.35669
|
|
8205.0000 -96.89397 -95.30791 1.58605 1.71790 -95.29366 327.17943
|
|
8210.0000 -96.96004 -94.84441 2.11563 1.72026 -95.26645 330.64669
|
|
8215.0000 -96.69938 -95.06928 1.63010 1.74959 -94.92916 356.18318
|
|
8220.0000 -97.09447 -95.46284 1.63163 1.74680 -94.96128 345.68576
|
|
8225.0000 -96.79226 -95.03122 1.76104 1.72163 -95.25072 326.98982
|
|
8230.0000 -96.44436 -95.16977 1.27459 1.71918 -95.27889 333.45556
|
|
8235.0000 -96.81815 -94.78978 2.02837 1.73910 -95.04985 354.50211
|
|
8240.0000 -96.82259 -94.85105 1.97154 1.76018 -94.80740 376.68304
|
|
8245.0000 -96.86350 -94.89174 1.97176 1.75903 -94.82063 375.18118
|
|
8250.0000 -97.06731 -95.13109 1.93622 1.72024 -95.26666 329.69734
|
|
FREEZING PROCESS: loop number 34 T-loop= 318.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 318.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.10777 -2.33192 -1.44493
|
|
force_rgl> df(natom) 0.59000 -0.15185 -2.45255
|
|
8255.0000 -97.01415 -95.53716 1.47699 1.72797 -95.17782 342.25402
|
|
8260.0000 -97.26881 -95.30116 1.96765 1.71550 -95.32122 325.90627
|
|
8265.0000 -96.78985 -95.75209 1.03776 1.70033 -95.49562 311.24086
|
|
8270.0000 -96.94029 -95.52178 1.41851 1.68667 -95.65281 285.24274
|
|
8275.0000 -97.05052 -95.17557 1.87496 1.72055 -95.26317 330.50534
|
|
8280.0000 -97.57257 -96.07344 1.49914 1.70106 -95.48727 317.50112
|
|
8285.0000 -96.93898 -95.54887 1.39011 1.69530 -95.55352 303.43898
|
|
8290.0000 -97.10688 -95.72031 1.38658 1.69783 -95.52446 302.17760
|
|
8295.0000 -96.92346 -95.53477 1.38869 1.67734 -95.76005 276.17430
|
|
8300.0000 -96.83838 -95.23404 1.60433 1.69233 -95.58766 287.02003
|
|
8305.0000 -97.05109 -95.45370 1.59739 1.72204 -95.24600 337.68439
|
|
8310.0000 -97.30224 -95.73805 1.56420 1.68856 -95.63108 299.76775
|
|
8315.0000 -96.88566 -95.39809 1.48757 1.69275 -95.58281 306.28314
|
|
8320.0000 -96.89202 -95.37465 1.51737 1.72441 -95.21879 335.44824
|
|
8325.0000 -96.89326 -95.48309 1.41017 1.69998 -95.49972 296.58133
|
|
8330.0000 -97.22693 -96.02893 1.19800 1.68246 -95.70115 278.01718
|
|
8335.0000 -97.00620 -95.39852 1.60769 1.67107 -95.83218 275.95959
|
|
8340.0000 -97.32556 -95.62467 1.70090 1.70116 -95.48609 308.63733
|
|
8345.0000 -96.70870 -94.92776 1.78094 1.70167 -95.48025 303.59221
|
|
8350.0000 -96.33439 -94.97839 1.35600 1.74723 -94.95636 344.81956
|
|
8355.0000 -96.99162 -95.27972 1.71190 1.71147 -95.36761 310.26322
|
|
8360.0000 -96.78090 -95.22704 1.55386 1.74196 -95.01696 350.67550
|
|
8365.0000 -97.32844 -95.29436 2.03408 1.73482 -95.09905 347.61786
|
|
8370.0000 -97.02280 -95.38375 1.63905 1.69546 -95.55165 297.94451
|
|
8375.0000 -96.85360 -95.05692 1.79669 1.73928 -95.04775 348.98238
|
|
8380.0000 -97.02299 -95.44188 1.58111 1.71595 -95.31603 327.15656
|
|
8385.0000 -97.01011 -95.06992 1.94018 1.73361 -95.11294 346.99061
|
|
8390.0000 -96.97110 -95.47685 1.49425 1.72721 -95.18659 334.08503
|
|
8395.0000 -96.94056 -95.55907 1.38149 1.68556 -95.66547 293.10165
|
|
8400.0000 -97.34633 -95.64532 1.70100 1.69444 -95.56337 300.29309
|
|
8405.0000 -96.87089 -95.41132 1.45957 1.70937 -95.39169 317.19728
|
|
8410.0000 -96.67513 -95.32436 1.35077 1.70493 -95.44274 313.00669
|
|
8415.0000 -97.19935 -95.44337 1.75599 1.72018 -95.26735 328.92479
|
|
8420.0000 -96.97910 -95.57249 1.40660 1.68692 -95.64993 295.51004
|
|
8425.0000 -97.24032 -95.33276 1.90756 1.69839 -95.51799 307.70412
|
|
8430.0000 -96.99285 -95.61521 1.37763 1.68792 -95.63840 295.69722
|
|
8435.0000 -97.37801 -95.77561 1.60241 1.67645 -95.77027 281.95590
|
|
8440.0000 -97.19671 -95.78124 1.41546 1.69439 -95.56401 305.85714
|
|
8445.0000 -97.14137 -95.63957 1.50180 1.68191 -95.70746 292.99748
|
|
8450.0000 -97.07794 -95.48390 1.59404 1.70358 -95.45827 311.19158
|
|
8455.0000 -96.99588 -95.51059 1.48528 1.67911 -95.73965 286.24757
|
|
8460.0000 -96.99406 -95.34050 1.65356 1.71401 -95.33837 324.58245
|
|
8465.0000 -97.20780 -95.75924 1.44856 1.68603 -95.66014 290.15755
|
|
8470.0000 -96.95903 -95.71230 1.24672 1.67948 -95.73549 283.73151
|
|
8475.0000 -96.78602 -95.26968 1.51634 1.70582 -95.43254 314.27095
|
|
8480.0000 -96.84532 -94.78493 2.06038 1.72518 -95.20994 331.03542
|
|
8485.0000 -96.94027 -95.36677 1.57350 1.73475 -95.09977 334.21798
|
|
8490.0000 -96.58825 -94.75117 1.83708 1.75406 -94.87780 360.58517
|
|
8495.0000 -96.89615 -95.06678 1.82937 1.74169 -95.02001 344.29627
|
|
8500.0000 -96.87628 -95.23715 1.63912 1.72980 -95.15672 337.31290
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 7 [min], 11.9430363 [s].
|
|
main_MD> Deallocating global variables
|