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_74.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 = 74 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: 74 7400
|
|
main_MD> Size of nv and nvoiz: 74 7400
|
|
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 = 74
|
|
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> 8.0840491691764355E-002 -5.1556443802768422E-002 -0.13592126991762976 initial drift of cluster / NP1 for coalescence
|
|
init> 0.35166032390988144 0.36473496855083032 0.31154366096347236 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 3.6724470618419301E-003
|
|
preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
|
|
preparo> END t=0 TIME STEP
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.96275 0.04662 1.48144
|
|
force_rgl> df(natom) 3.24013 -1.38930 -0.08030
|
|
preparo> THERMALIZATION PROCESS AT 1170.8367935624683
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -163.42100370803874 11.896265844085026 -175.31726955212378 6.5950137489683542E-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= 1145.0000000000000
|
|
main_MD> interactions number 1 at Temperature= 1145.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.76918 7.67514 2.35399
|
|
force_rgl> df(natom) 0.79492 0.46842 2.99187
|
|
5.0000 -178.01056 -166.35411 11.65645 2.93983 -166.48248 1068.22048
|
|
10.0000 -175.28188 -163.64003 11.64185 3.04907 -164.55700 1127.24147
|
|
15.0000 -173.82424 -163.61593 10.20830 3.11248 -163.43932 1185.97889
|
|
20.0000 -175.94346 -165.08981 10.85364 3.06933 -164.19985 1128.94871
|
|
25.0000 -175.79764 -164.61940 11.17824 3.07343 -164.12764 1140.50472
|
|
30.0000 -177.19405 -167.34350 9.85055 3.01470 -165.16289 1097.31794
|
|
35.0000 -175.48676 -164.12439 11.36237 2.94809 -166.33681 1061.22801
|
|
40.0000 -173.46972 -162.16456 11.30516 3.11250 -163.43907 1189.54326
|
|
45.0000 -174.65982 -162.84620 11.81362 3.13656 -163.01488 1217.76315
|
|
50.0000 -174.76705 -161.95248 12.81457 3.20843 -161.74815 1244.68281
|
|
55.0000 -174.67320 -163.48982 11.18338 3.23046 -161.35974 1273.06190
|
|
60.0000 -175.77434 -165.61742 10.15692 2.98732 -165.64534 1103.41498
|
|
65.0000 -175.71344 -164.28066 11.43278 3.06557 -164.26620 1125.47998
|
|
70.0000 -177.46239 -166.49578 10.96660 3.00223 -165.38259 1137.32124
|
|
75.0000 -171.92288 -161.76778 10.15510 3.08553 -163.91439 1161.94416
|
|
80.0000 -173.99869 -163.55966 10.43903 3.13966 -162.96030 1181.69859
|
|
85.0000 -176.51917 -166.14252 10.37665 3.02019 -165.06607 1090.17965
|
|
90.0000 -176.48599 -166.96220 9.52379 2.95714 -166.17744 1044.16081
|
|
95.0000 -177.47356 -167.37516 10.09840 2.98110 -165.75508 1085.88808
|
|
100.0000 -173.35634 -163.48994 9.86641 2.98199 -165.73935 1109.56801
|
|
105.0000 -174.95193 -163.12201 11.82992 3.19094 -162.05639 1238.54781
|
|
110.0000 -176.04308 -166.84850 9.19458 3.02444 -164.99105 1120.79469
|
|
115.0000 -173.70386 -162.59529 11.10858 3.09670 -163.71747 1192.78221
|
|
120.0000 -173.00068 -161.63030 11.37038 3.23830 -161.22156 1276.29710
|
|
125.0000 -174.69221 -163.25691 11.43530 3.22168 -161.51458 1206.62702
|
|
130.0000 -174.91888 -162.48186 12.43702 3.18894 -162.09171 1215.89497
|
|
135.0000 -175.13174 -164.00972 11.12202 3.20326 -161.83917 1240.09776
|
|
140.0000 -175.67225 -165.19170 10.48055 3.00501 -165.33357 1098.70123
|
|
145.0000 -172.87037 -162.30421 10.56616 3.11160 -163.45484 1137.98066
|
|
150.0000 -177.08089 -165.30134 11.77955 3.09139 -163.81110 1155.75785
|
|
155.0000 -174.30546 -164.41576 9.88970 2.96801 -165.98576 1101.13269
|
|
160.0000 -175.29974 -164.27762 11.02212 3.03731 -164.76423 1132.35890
|
|
165.0000 -174.03081 -161.44808 12.58273 3.11362 -163.41916 1173.14978
|
|
170.0000 -175.41770 -164.72808 10.68961 3.10887 -163.50290 1210.11188
|
|
175.0000 -176.94029 -167.81451 9.12578 2.95140 -166.27858 1067.54011
|
|
180.0000 -175.70029 -165.45250 10.24779 2.96123 -166.10525 1096.73608
|
|
185.0000 -175.29682 -162.07255 13.22427 3.01924 -165.08275 1142.27056
|
|
190.0000 -174.65453 -163.61825 11.03628 3.12976 -163.13478 1189.43732
|
|
195.0000 -175.51554 -164.38864 11.12691 3.11401 -163.41235 1158.31623
|
|
200.0000 -175.99559 -164.87652 11.11908 3.02830 -164.92317 1112.74976
|
|
205.0000 -175.34360 -164.75391 10.58969 3.00450 -165.34258 1089.62775
|
|
210.0000 -174.30177 -164.08340 10.21837 3.08490 -163.92545 1150.39031
|
|
215.0000 -174.83358 -164.01709 10.81649 3.05622 -164.43100 1154.09896
|
|
220.0000 -175.59972 -164.58184 11.01788 3.03778 -164.75597 1124.75605
|
|
225.0000 -176.54030 -166.36276 10.17754 3.05269 -164.49313 1148.30861
|
|
230.0000 -174.63510 -165.80648 8.82861 2.99167 -165.56869 1067.35845
|
|
235.0000 -174.59743 -163.64808 10.94935 3.06893 -164.20704 1105.66577
|
|
240.0000 -173.82177 -165.15107 8.67071 3.06556 -164.26640 1133.20800
|
|
245.0000 -173.42032 -162.58723 10.83309 3.10485 -163.57391 1190.93804
|
|
250.0000 -175.09766 -163.97248 11.12518 3.10198 -163.62434 1164.77790
|
|
FREEZING PROCESS: loop number 2 T-loop= 1120.0000000000000
|
|
main_MD> interactions number 2 at Temperature= 1120.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.78467 0.72133 0.11568
|
|
force_rgl> df(natom) 0.40907 3.34829 -3.49565
|
|
255.0000 -173.50615 -163.38421 10.12194 3.08112 -163.99213 1142.56931
|
|
260.0000 -175.42456 -165.71918 9.70538 3.04108 -164.69789 1125.84482
|
|
265.0000 -176.21255 -165.29014 10.92241 2.94976 -166.30742 1072.93699
|
|
270.0000 -174.72500 -164.64398 10.08102 3.02253 -165.02483 1112.07712
|
|
275.0000 -175.02601 -163.75106 11.27495 3.07767 -164.05285 1156.82164
|
|
280.0000 -174.93244 -164.11845 10.81400 3.07578 -164.08621 1133.01887
|
|
285.0000 -174.39399 -162.57400 11.81999 3.11401 -163.41231 1163.12110
|
|
290.0000 -173.77205 -162.69760 11.07445 3.19189 -162.03962 1235.83888
|
|
295.0000 -172.46471 -162.01072 10.45399 3.15018 -162.77477 1207.04448
|
|
300.0000 -173.33358 -162.03991 11.29367 3.11027 -163.47835 1169.25659
|
|
305.0000 -175.75563 -163.76601 11.98962 3.10358 -163.59617 1167.78298
|
|
310.0000 -176.70175 -167.21517 9.48658 2.98949 -165.60708 1098.74877
|
|
315.0000 -176.17585 -165.14079 11.03505 2.99863 -165.44602 1094.16411
|
|
320.0000 -175.06557 -163.48511 11.58046 3.10482 -163.57433 1198.59791
|
|
325.0000 -174.60456 -163.28350 11.32107 3.14112 -162.93447 1199.14596
|
|
330.0000 -175.25019 -163.44588 11.80431 3.10236 -163.61774 1144.41879
|
|
335.0000 -176.04188 -165.53177 10.51011 3.06575 -164.26299 1122.25541
|
|
340.0000 -174.52045 -164.46649 10.05396 3.03316 -164.83746 1149.41332
|
|
345.0000 -175.37159 -161.55281 13.81877 3.21157 -161.69275 1229.98820
|
|
350.0000 -173.92348 -162.62001 11.30347 3.09142 -163.81050 1150.08847
|
|
355.0000 -174.47812 -163.74077 10.73735 3.17050 -162.41662 1212.34254
|
|
360.0000 -175.65593 -164.12983 11.52609 3.10681 -163.53935 1171.49517
|
|
365.0000 -173.53728 -164.52903 9.00826 3.04963 -164.54721 1091.41185
|
|
370.0000 -176.88437 -164.77354 12.11083 3.11198 -163.44821 1175.47544
|
|
375.0000 -176.32168 -164.90602 11.41566 3.01574 -165.14446 1129.06396
|
|
380.0000 -175.90415 -166.22863 9.67552 3.02720 -164.94243 1102.64412
|
|
385.0000 -174.69954 -164.93124 9.76830 3.08034 -164.00575 1148.66770
|
|
390.0000 -175.02863 -164.80988 10.21874 2.97667 -165.83313 1083.90129
|
|
395.0000 -172.94175 -161.90131 11.04045 3.14019 -162.95096 1213.58914
|
|
400.0000 -175.08319 -162.57228 12.51091 3.17062 -162.41458 1193.92415
|
|
405.0000 -176.78356 -165.39946 11.38410 3.11672 -163.36458 1172.67506
|
|
410.0000 -177.17812 -167.31592 9.86220 2.96623 -166.01720 1086.21801
|
|
415.0000 -173.79859 -162.66777 11.13081 3.09124 -163.81379 1169.98393
|
|
420.0000 -171.73609 -162.05426 9.68183 3.21085 -161.70554 1232.53718
|
|
425.0000 -173.74549 -162.51025 11.23524 3.13558 -163.03217 1157.13214
|
|
430.0000 -175.09209 -163.98777 11.10432 3.11901 -163.32418 1174.48112
|
|
435.0000 -175.90471 -165.38063 10.52408 3.09699 -163.71238 1206.61453
|
|
440.0000 -174.22641 -163.96958 10.25683 3.01455 -165.16540 1110.81142
|
|
445.0000 -174.56955 -162.49130 12.07825 3.07854 -164.03755 1121.32226
|
|
450.0000 -176.18732 -165.64989 10.53743 3.07026 -164.18354 1142.99866
|
|
455.0000 -176.01562 -163.96831 12.04731 3.06366 -164.29980 1127.30086
|
|
460.0000 -175.68790 -164.85388 10.83401 3.02074 -165.05635 1113.82324
|
|
465.0000 -175.88703 -165.22834 10.65868 3.00483 -165.33671 1098.59102
|
|
470.0000 -175.07922 -164.96821 10.11101 3.02185 -165.03683 1134.23674
|
|
475.0000 -176.52679 -166.89352 9.63327 2.95618 -166.19423 1065.26480
|
|
480.0000 -175.54435 -165.36230 10.18204 2.91864 -166.85597 1046.89972
|
|
485.0000 -175.35540 -165.12734 10.22806 3.04762 -164.58263 1138.56879
|
|
490.0000 -175.24188 -165.51543 9.72645 3.06037 -164.35778 1100.81706
|
|
495.0000 -173.14890 -162.85538 10.29351 3.05730 -164.41202 1158.57034
|
|
500.0000 -174.48446 -163.96097 10.52349 3.08384 -163.94414 1153.01320
|
|
FREEZING PROCESS: loop number 3 T-loop= 1095.0000000000000
|
|
main_MD> interactions number 3 at Temperature= 1095.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.49315 -0.07715 1.20419
|
|
force_rgl> df(natom) 5.25340 -1.01100 1.07219
|
|
505.0000 -175.02391 -164.62617 10.39774 3.04471 -164.63380 1124.93143
|
|
510.0000 -176.52685 -165.94082 10.58603 2.95292 -166.25175 1098.41821
|
|
515.0000 -178.00849 -166.93935 11.06914 2.91192 -166.97437 1034.16405
|
|
520.0000 -175.58665 -165.17520 10.41145 3.05543 -164.44482 1155.42889
|
|
525.0000 -174.65928 -162.69811 11.96117 3.08519 -163.92037 1144.01857
|
|
530.0000 -174.94022 -163.25868 11.68154 3.08195 -163.97740 1167.08360
|
|
535.0000 -176.28541 -164.88124 11.40417 3.02173 -165.03895 1121.31381
|
|
540.0000 -174.93212 -164.87077 10.06135 3.01012 -165.24353 1077.72085
|
|
545.0000 -174.60579 -163.66703 10.93876 3.06649 -164.24988 1135.43799
|
|
550.0000 -174.85559 -162.55500 12.30059 3.13300 -163.07761 1171.34469
|
|
555.0000 -175.35053 -163.47553 11.87500 3.14741 -162.82374 1175.75437
|
|
560.0000 -174.42019 -163.45997 10.96022 3.04570 -164.61644 1094.25589
|
|
565.0000 -176.42969 -165.03493 11.39475 3.07764 -164.05341 1164.62234
|
|
570.0000 -176.72687 -164.18258 12.54429 3.07636 -164.07605 1151.29759
|
|
575.0000 -177.04295 -165.00214 12.04081 2.98148 -165.74828 1096.10886
|
|
580.0000 -175.53646 -165.54968 9.98678 2.96970 -165.95606 1072.11880
|
|
585.0000 -175.69946 -164.48480 11.21466 2.99228 -165.55805 1110.50048
|
|
590.0000 -174.72184 -164.51385 10.20799 3.06608 -164.25711 1126.96486
|
|
595.0000 -178.14610 -167.92867 10.21743 2.93901 -166.49694 1056.91016
|
|
600.0000 -177.67336 -167.05015 10.62321 2.88240 -167.49471 1030.16010
|
|
605.0000 -176.74990 -168.04858 8.70133 2.95510 -166.21335 1053.51783
|
|
610.0000 -177.86627 -166.80488 11.06140 2.91309 -166.95377 1020.15435
|
|
615.0000 -173.92469 -164.92863 8.99606 2.94116 -166.45910 1051.37315
|
|
620.0000 -177.06988 -167.34264 9.72724 2.97570 -165.85029 1097.52673
|
|
625.0000 -175.01189 -164.65736 10.35453 2.95336 -166.24402 1074.59285
|
|
630.0000 -176.62999 -166.06254 10.56746 3.02232 -165.02852 1116.36365
|
|
635.0000 -173.89811 -163.02633 10.87178 3.08037 -164.00525 1170.88234
|
|
640.0000 -176.52519 -166.27829 10.24690 3.07323 -164.13109 1142.26543
|
|
645.0000 -174.64141 -164.65449 9.98692 2.99173 -165.56769 1077.78216
|
|
650.0000 -175.63701 -165.57776 10.05925 2.96120 -166.10580 1055.04885
|
|
655.0000 -178.02198 -168.95809 9.06389 2.95433 -166.22687 1057.67746
|
|
660.0000 -177.92614 -168.55273 9.37341 2.84801 -168.10094 986.22622
|
|
665.0000 -177.30156 -167.77367 9.52788 2.88444 -167.45872 1027.74679
|
|
670.0000 -176.46777 -166.62621 9.84156 2.94439 -166.40210 1044.52347
|
|
675.0000 -177.78115 -167.56627 10.21488 2.93459 -166.57478 1019.03964
|
|
680.0000 -175.01389 -163.66672 11.34718 2.99588 -165.49451 1101.56428
|
|
685.0000 -173.53742 -162.60052 10.93689 3.12324 -163.24961 1142.66742
|
|
690.0000 -176.32243 -165.66264 10.65978 3.09754 -163.70273 1148.19249
|
|
695.0000 -177.10956 -165.75099 11.35857 2.96948 -165.95994 1092.64950
|
|
700.0000 -175.39560 -165.56133 9.83428 3.02683 -164.94897 1135.47148
|
|
705.0000 -176.46848 -166.41976 10.04872 2.98054 -165.76500 1052.02924
|
|
710.0000 -175.19613 -164.31317 10.88296 2.97352 -165.88863 1060.31042
|
|
715.0000 -177.42229 -166.14770 11.27459 2.99759 -165.46434 1132.81242
|
|
720.0000 -176.77492 -164.85726 11.91766 3.01730 -165.11704 1126.59251
|
|
725.0000 -173.94056 -162.92697 11.01359 3.04884 -164.56098 1124.82708
|
|
730.0000 -176.37069 -166.90137 9.46932 3.03475 -164.80943 1135.85013
|
|
735.0000 -176.42676 -165.49975 10.92701 2.97530 -165.85726 1105.24979
|
|
740.0000 -177.01223 -165.35839 11.65383 3.02578 -164.96753 1092.37988
|
|
745.0000 -175.07643 -165.12345 9.95298 2.99316 -165.54250 1067.87193
|
|
750.0000 -176.05424 -165.86878 10.18546 2.98020 -165.77093 1081.08282
|
|
FREEZING PROCESS: loop number 4 T-loop= 1070.0000000000000
|
|
main_MD> interactions number 4 at Temperature= 1070.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -7.10691 1.69210 -1.46218
|
|
force_rgl> df(natom) 1.97855 2.31482 -1.72453
|
|
755.0000 -175.70366 -166.53348 9.17019 2.99041 -165.59094 1078.34732
|
|
760.0000 -175.82361 -166.24807 9.57554 2.93610 -166.54830 1053.14680
|
|
765.0000 -175.88415 -165.82405 10.06010 2.92205 -166.79590 1053.88967
|
|
770.0000 -174.07547 -164.45134 9.62412 3.00487 -165.33608 1118.04493
|
|
775.0000 -175.52382 -165.53733 9.98648 3.04076 -164.70350 1086.51794
|
|
780.0000 -175.28141 -165.91167 9.36974 3.01953 -165.07764 1102.15645
|
|
785.0000 -176.11757 -166.32019 9.79738 2.94280 -166.43011 1050.87737
|
|
790.0000 -175.30077 -165.91624 9.38454 2.92741 -166.70132 1049.65982
|
|
795.0000 -175.98150 -165.82272 10.15878 3.00347 -165.36070 1046.92483
|
|
800.0000 -177.75022 -169.01061 8.73961 2.90192 -167.15065 1052.83603
|
|
805.0000 -178.97790 -170.41173 8.56617 2.79944 -168.95696 990.20431
|
|
810.0000 -179.46873 -170.17656 9.29218 2.76336 -169.59302 958.26050
|
|
815.0000 -177.80972 -167.72925 10.08047 2.85250 -168.02181 1015.97398
|
|
820.0000 -175.03128 -165.95784 9.07345 2.90190 -167.15107 1024.80607
|
|
825.0000 -177.40866 -168.19344 9.21522 2.87689 -167.59193 1012.76883
|
|
830.0000 -178.10109 -167.76081 10.34028 2.83672 -168.29995 998.95782
|
|
835.0000 -175.97921 -166.72285 9.25635 2.91342 -166.94790 1042.76014
|
|
840.0000 -176.07049 -166.12877 9.94173 2.95254 -166.25842 1057.94447
|
|
845.0000 -174.20215 -163.08016 11.12200 3.01836 -165.09823 1105.96569
|
|
850.0000 -174.06896 -162.61305 11.45590 3.13765 -162.99573 1200.62383
|
|
855.0000 -173.81581 -162.86252 10.95329 3.15290 -162.72685 1188.38015
|
|
860.0000 -176.85552 -166.45882 10.39670 3.01902 -165.08662 1107.96248
|
|
865.0000 -175.36362 -164.76198 10.60164 2.97517 -165.85965 1102.90743
|
|
870.0000 -176.76256 -167.90049 8.86207 2.94073 -166.46663 1054.42097
|
|
875.0000 -176.16855 -166.71280 9.45575 2.90614 -167.07636 1029.32938
|
|
880.0000 -176.30375 -168.02619 8.27756 2.83950 -168.25087 971.98355
|
|
885.0000 -175.38487 -165.25677 10.12810 2.95583 -166.20041 1064.74950
|
|
890.0000 -174.99400 -165.43147 9.56252 2.99473 -165.51485 1088.18569
|
|
895.0000 -176.31263 -165.27180 11.04084 3.04723 -164.58951 1122.43850
|
|
900.0000 -176.62568 -167.16993 9.45575 2.95963 -166.13354 1056.07957
|
|
905.0000 -176.28987 -166.10286 10.18701 2.91977 -166.83601 1031.14830
|
|
910.0000 -177.12095 -166.21558 10.90537 2.95337 -166.24373 1061.08573
|
|
915.0000 -177.52766 -167.65723 9.87042 2.91699 -166.88504 1028.31729
|
|
920.0000 -175.96787 -165.94104 10.02682 2.96626 -166.01656 1060.93763
|
|
925.0000 -176.99851 -164.97664 12.02187 3.00164 -165.39301 1099.35079
|
|
930.0000 -176.92440 -166.62368 10.30073 2.99442 -165.52023 1070.60145
|
|
935.0000 -175.44394 -165.75461 9.68933 2.93734 -166.52644 1055.74641
|
|
940.0000 -177.12364 -167.04972 10.07393 3.01335 -165.18661 1090.09204
|
|
945.0000 -175.61814 -166.05358 9.56456 2.95557 -166.20498 1065.65813
|
|
950.0000 -176.16996 -166.68600 9.48396 2.95348 -166.24181 1068.14592
|
|
955.0000 -176.40387 -165.84574 10.55813 2.96309 -166.07240 1080.29203
|
|
960.0000 -177.44713 -167.55438 9.89275 2.95450 -166.22385 1055.16119
|
|
965.0000 -176.96109 -168.38286 8.57823 2.87413 -167.64047 1006.31305
|
|
970.0000 -178.26008 -168.54199 9.71809 2.82839 -168.44676 961.35952
|
|
975.0000 -177.18860 -168.67054 8.51807 2.76329 -169.59421 949.40695
|
|
980.0000 -180.11137 -170.53610 9.57527 2.79854 -168.97283 965.26281
|
|
985.0000 -178.27635 -168.79839 9.47796 2.76264 -169.60570 916.55945
|
|
990.0000 -176.79555 -167.45764 9.33791 2.85736 -167.93601 997.23790
|
|
995.0000 -177.45292 -168.46163 8.99129 2.84671 -168.12384 1001.33495
|
|
1000.0000 -178.67510 -169.41117 9.26393 2.85547 -167.96938 997.21803
|
|
FREEZING PROCESS: loop number 5 T-loop= 1045.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1045.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.98870 -1.43032 4.90726
|
|
force_rgl> df(natom) 0.92035 -3.12696 3.52252
|
|
1005.0000 -177.48785 -168.98121 8.50664 2.81562 -168.67182 1009.14042
|
|
1010.0000 -175.40100 -164.57249 10.82851 2.86061 -167.87886 1012.77297
|
|
1015.0000 -176.29660 -164.93136 11.36524 3.02997 -164.89369 1094.56920
|
|
1020.0000 -174.47603 -163.73426 10.74177 2.99614 -165.48989 1063.91481
|
|
1025.0000 -173.08271 -165.21939 7.86332 3.04544 -164.62099 1108.12361
|
|
1030.0000 -177.56839 -167.29896 10.26943 2.98562 -165.67543 1052.52034
|
|
1035.0000 -176.18650 -166.68779 9.49871 2.92068 -166.82006 1029.54535
|
|
1040.0000 -176.84780 -166.30736 10.54044 2.92293 -166.78033 1027.91592
|
|
1045.0000 -176.49618 -167.23899 9.25719 2.92934 -166.66731 1037.27633
|
|
1050.0000 -177.50625 -168.41960 9.08664 2.88750 -167.40478 1002.22026
|
|
1055.0000 -176.66180 -167.14056 9.52124 2.92693 -166.70988 1058.58271
|
|
1060.0000 -175.54816 -164.85244 10.69572 2.95810 -166.16053 1066.72554
|
|
1065.0000 -174.72874 -165.01885 9.70989 3.00666 -165.30455 1100.96777
|
|
1070.0000 -176.19505 -167.54647 8.64858 2.94634 -166.36772 1071.56956
|
|
1075.0000 -176.84633 -167.16859 9.67775 2.85971 -167.89459 1020.27006
|
|
1080.0000 -174.01735 -163.37222 10.64513 2.97958 -165.78176 1062.22440
|
|
1085.0000 -175.30746 -165.77108 9.53638 3.08513 -163.92139 1157.98021
|
|
1090.0000 -177.94811 -168.26652 9.68159 2.90469 -167.10178 1001.48691
|
|
1095.0000 -179.47386 -169.80761 9.66625 2.79668 -169.00556 978.68585
|
|
1100.0000 -176.65709 -167.33134 9.32575 2.81867 -168.61804 987.40062
|
|
1105.0000 -176.33761 -166.49658 9.84103 2.94958 -166.31060 1052.08929
|
|
1110.0000 -177.19614 -167.57651 9.61963 2.94163 -166.45082 1068.09840
|
|
1115.0000 -177.65579 -168.92382 8.73197 2.81496 -168.68340 950.48928
|
|
1120.0000 -176.68343 -167.47912 9.20431 2.88514 -167.44644 988.62133
|
|
1125.0000 -177.61221 -168.30344 9.30877 2.87240 -167.67097 1019.18537
|
|
1130.0000 -176.01311 -165.94070 10.07240 2.95787 -166.16444 1081.75140
|
|
1135.0000 -178.59957 -169.37130 9.22828 2.86019 -167.88623 1012.64677
|
|
1140.0000 -175.68608 -165.45760 10.22849 2.92149 -166.80569 1055.57983
|
|
1145.0000 -178.16537 -167.36336 10.80201 2.86053 -167.88018 1003.48788
|
|
1150.0000 -175.98530 -167.87868 8.10662 2.85248 -168.02219 1012.99340
|
|
1155.0000 -176.65483 -166.71457 9.94026 2.88477 -167.45295 1006.75438
|
|
1160.0000 -176.11631 -165.74275 10.37356 2.94719 -166.35269 1077.19820
|
|
1165.0000 -175.71092 -166.59923 9.11169 2.94303 -166.42615 1063.20424
|
|
1170.0000 -176.33225 -164.81595 11.51630 2.92750 -166.69977 1043.92581
|
|
1175.0000 -174.84622 -164.15083 10.69539 3.09758 -163.70205 1097.34862
|
|
1180.0000 -176.49287 -164.52962 11.96325 3.03175 -164.86231 1122.29624
|
|
1185.0000 -176.54382 -167.66922 8.87461 2.99289 -165.54722 1100.47754
|
|
1190.0000 -177.00552 -166.79602 10.20950 2.84397 -168.17213 1012.99896
|
|
1195.0000 -176.38171 -167.39522 8.98649 2.94063 -166.46842 1055.81398
|
|
1200.0000 -176.51948 -166.61803 9.90145 2.86660 -167.77327 1001.19853
|
|
1205.0000 -175.40512 -166.12765 9.27747 2.90477 -167.10040 1025.56447
|
|
1210.0000 -176.09171 -165.21313 10.87858 3.02099 -165.05193 1127.75848
|
|
1215.0000 -178.10513 -167.51306 10.59208 2.95584 -166.20027 1057.73315
|
|
1220.0000 -175.63942 -166.29140 9.34802 2.95761 -166.16911 1046.85652
|
|
1225.0000 -177.40008 -166.04611 11.35397 2.91353 -166.94610 1006.83298
|
|
1230.0000 -176.53549 -167.02580 9.50969 2.90587 -167.08098 1007.65696
|
|
1235.0000 -175.30448 -165.64050 9.66398 2.96324 -166.06983 1078.44977
|
|
1240.0000 -177.96020 -167.01791 10.94229 2.88536 -167.44248 1037.86870
|
|
1245.0000 -177.19096 -168.70185 8.48911 2.84734 -168.11270 992.92272
|
|
1250.0000 -179.74599 -170.54291 9.20308 2.80294 -168.89532 966.98207
|
|
FREEZING PROCESS: loop number 6 T-loop= 1020.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1020.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.74157 3.89680 3.62451
|
|
force_rgl> df(natom) 0.00249 -0.81356 1.19338
|
|
1255.0000 -179.38069 -171.01264 8.36805 2.73278 -170.13196 923.58665
|
|
1260.0000 -179.95805 -169.98433 9.97372 2.68327 -171.00463 883.75385
|
|
1265.0000 -178.75717 -168.71019 10.04698 2.78275 -169.25110 948.15856
|
|
1270.0000 -177.33551 -167.54184 9.79367 2.85351 -168.00398 1004.95259
|
|
1275.0000 -178.34283 -166.92360 11.41923 2.85530 -167.97235 1016.05107
|
|
1280.0000 -176.34149 -166.37567 9.96583 2.91135 -166.98438 1042.42721
|
|
1285.0000 -177.08519 -167.84415 9.24104 2.94104 -166.46113 1071.94267
|
|
1290.0000 -175.69775 -166.24664 9.45111 2.92252 -166.78764 1017.65270
|
|
1295.0000 -174.66036 -163.81996 10.84040 3.07428 -164.11261 1126.65153
|
|
1300.0000 -174.32723 -164.34867 9.97856 3.07858 -164.03678 1130.08819
|
|
1305.0000 -176.95973 -167.15653 9.80320 2.95321 -166.24665 1062.55864
|
|
1310.0000 -176.33817 -167.75402 8.58415 2.89968 -167.19016 1032.14174
|
|
1315.0000 -177.01779 -165.88685 11.13094 2.91245 -166.96505 1009.40870
|
|
1320.0000 -177.02656 -166.94509 10.08148 2.90196 -167.14991 1045.77748
|
|
1325.0000 -175.62082 -166.36423 9.25659 2.91669 -166.89038 1031.58026
|
|
1330.0000 -176.38652 -166.68679 9.69974 2.93072 -166.64298 1049.39931
|
|
1335.0000 -177.84717 -166.90996 10.93721 2.90262 -167.13841 1009.56934
|
|
1340.0000 -178.03381 -169.44892 8.58489 2.85920 -167.90358 1005.55759
|
|
1345.0000 -176.69568 -166.16373 10.53195 2.89444 -167.28257 996.19718
|
|
1350.0000 -178.68855 -168.94689 9.74166 2.85418 -167.99216 1006.15553
|
|
1355.0000 -178.10214 -168.20266 9.89948 2.85143 -168.04061 983.15099
|
|
1360.0000 -177.87020 -167.43306 10.43713 2.84652 -168.12720 1011.36489
|
|
1365.0000 -176.58490 -166.53922 10.04567 2.91670 -166.89011 1038.13885
|
|
1370.0000 -176.70397 -168.12957 8.57440 2.92559 -166.73339 1014.40593
|
|
1375.0000 -176.71158 -167.42212 9.28946 2.85967 -167.89546 1011.60718
|
|
1380.0000 -178.76658 -169.18664 9.57993 2.86108 -167.87044 998.08130
|
|
1385.0000 -177.88355 -167.73678 10.14677 2.84855 -168.09132 1025.44435
|
|
1390.0000 -178.21182 -168.88632 9.32549 2.80093 -168.93076 945.65771
|
|
1395.0000 -178.39858 -169.17471 9.22386 2.81339 -168.71118 989.34693
|
|
1400.0000 -178.03136 -168.48010 9.55126 2.81284 -168.72081 1006.28167
|
|
1405.0000 -178.94886 -168.73535 10.21351 2.86072 -167.87689 1021.51991
|
|
1410.0000 -177.34888 -166.78670 10.56218 2.87872 -167.55966 1033.94833
|
|
1415.0000 -178.06334 -168.37775 9.68558 2.85226 -168.02597 995.43113
|
|
1420.0000 -177.85918 -167.26784 10.59134 2.88010 -167.53525 1024.51402
|
|
1425.0000 -175.05009 -164.85157 10.19853 3.00335 -165.36291 1081.96712
|
|
1430.0000 -176.11868 -168.12034 7.99834 2.92113 -166.81212 1030.42781
|
|
1435.0000 -175.82193 -166.97864 8.84329 2.84573 -168.14106 958.78596
|
|
1440.0000 -177.69730 -168.38602 9.31128 2.89359 -167.29752 1022.15599
|
|
1445.0000 -177.43047 -167.32205 10.10842 2.83755 -168.28521 989.84185
|
|
1450.0000 -175.02656 -164.61263 10.41393 3.02972 -164.89807 1130.73845
|
|
1455.0000 -176.96006 -167.03661 9.92344 2.99661 -165.48164 1121.49879
|
|
1460.0000 -175.64744 -166.97003 8.67741 2.99397 -165.52819 1098.36091
|
|
1465.0000 -177.97020 -168.13597 9.83423 2.82423 -168.51997 989.39178
|
|
1470.0000 -176.02098 -168.40852 7.61246 2.86192 -167.85577 1043.98396
|
|
1475.0000 -176.71746 -166.85963 9.85783 2.93814 -166.51234 1041.66919
|
|
1480.0000 -177.27608 -165.58207 11.69401 2.96856 -165.97610 1072.90340
|
|
1485.0000 -174.93130 -166.47414 8.45715 2.97894 -165.79304 1108.68246
|
|
1490.0000 -176.35864 -167.68894 8.66971 2.85167 -168.03637 1002.11945
|
|
1495.0000 -178.36351 -167.56243 10.80109 2.86031 -167.88403 1002.95565
|
|
1500.0000 -176.81987 -167.01119 9.80868 2.88808 -167.39456 1005.37325
|
|
FREEZING PROCESS: loop number 7 T-loop= 995.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 995.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.39139 1.56200 -0.05632
|
|
force_rgl> df(natom) 0.14529 1.46428 -1.36234
|
|
1505.0000 -176.27313 -166.88018 9.39295 2.90959 -167.01544 1041.20707
|
|
1510.0000 -177.43349 -168.38429 9.04920 2.88421 -167.46282 1008.81396
|
|
1515.0000 -176.73813 -167.99148 8.74665 2.88506 -167.44783 1041.65222
|
|
1520.0000 -178.16490 -167.55040 10.61450 2.90207 -167.14797 1034.84823
|
|
1525.0000 -176.36810 -166.30459 10.06352 2.97189 -165.91742 1070.55956
|
|
1530.0000 -175.99290 -166.49559 9.49731 2.96421 -166.05279 1078.46266
|
|
1535.0000 -176.55227 -167.42369 9.12858 2.91410 -166.93597 1027.98436
|
|
1540.0000 -176.99755 -167.99664 9.00091 2.87051 -167.70431 1024.16138
|
|
1545.0000 -176.85535 -168.56966 8.28569 2.84905 -168.08264 1027.82568
|
|
1550.0000 -177.37374 -168.27772 9.09601 2.82575 -168.49331 1002.07310
|
|
1555.0000 -176.04418 -167.78493 8.25924 2.83910 -168.25792 972.35939
|
|
1560.0000 -179.15731 -169.16185 9.99546 2.85618 -167.95683 981.90027
|
|
1565.0000 -179.29288 -169.71006 9.58281 2.84147 -168.21616 996.53346
|
|
1570.0000 -178.70212 -170.06751 8.63461 2.72354 -170.29487 922.55168
|
|
1575.0000 -178.25015 -169.28379 8.96636 2.81081 -168.75656 970.90419
|
|
1580.0000 -178.10869 -168.36698 9.74170 2.82957 -168.42588 984.14790
|
|
1585.0000 -179.01166 -167.93637 11.07529 2.84618 -168.13317 980.78855
|
|
1590.0000 -176.50513 -168.14222 8.36291 2.92633 -166.72041 1059.48564
|
|
1595.0000 -176.11613 -168.06907 8.04706 2.81305 -168.71711 973.38990
|
|
1600.0000 -179.08142 -168.84226 10.23916 2.84766 -168.10701 1020.30075
|
|
1605.0000 -176.81151 -166.72023 10.09128 2.85087 -168.05044 1009.94256
|
|
1610.0000 -178.52253 -167.84085 10.68168 2.92391 -166.76311 1020.66532
|
|
1615.0000 -177.33547 -168.08187 9.25360 2.87944 -167.54683 998.45418
|
|
1620.0000 -178.32567 -170.29504 8.03063 2.75841 -169.68022 915.54517
|
|
1625.0000 -176.78337 -166.02379 10.75958 2.91478 -166.92394 1044.94722
|
|
1630.0000 -177.35316 -166.96746 10.38570 2.92381 -166.76481 1039.07391
|
|
1635.0000 -176.62272 -167.01295 9.60977 2.93739 -166.52546 1073.42449
|
|
1640.0000 -178.47643 -169.76413 8.71230 2.84843 -168.09345 938.76216
|
|
1645.0000 -177.20324 -167.74588 9.45736 2.83347 -168.35724 979.28160
|
|
1650.0000 -177.89639 -168.48223 9.41417 2.80221 -168.90818 992.26333
|
|
1655.0000 -177.29189 -167.89905 9.39284 2.86327 -167.83186 1012.51138
|
|
1660.0000 -177.57631 -167.46334 10.11297 2.85469 -167.98309 995.70329
|
|
1665.0000 -176.82966 -167.48270 9.34696 2.89422 -167.28634 1028.39928
|
|
1670.0000 -176.84719 -167.89148 8.95571 2.85659 -167.94959 967.33285
|
|
1675.0000 -178.86175 -168.67683 10.18492 2.86892 -167.73228 1002.19623
|
|
1680.0000 -177.56711 -165.99390 11.57321 2.87041 -167.70606 1014.37282
|
|
1685.0000 -177.97708 -169.58745 8.38963 2.89307 -167.30662 1030.45574
|
|
1690.0000 -179.54025 -170.79998 8.74027 2.61928 -172.13242 843.73993
|
|
1695.0000 -177.76369 -168.23063 9.53306 2.78471 -169.21659 947.71099
|
|
1700.0000 -177.27433 -169.23231 8.04202 2.86401 -167.81890 1013.01092
|
|
1705.0000 -178.90805 -169.87633 9.03172 2.78304 -169.24598 948.34407
|
|
1710.0000 -178.39904 -168.96944 9.42960 2.75570 -169.72789 953.23219
|
|
1715.0000 -178.49402 -169.87478 8.61924 2.74548 -169.90814 925.54408
|
|
1720.0000 -179.27500 -168.48896 10.78603 2.74976 -169.83267 932.40830
|
|
1725.0000 -178.35937 -168.42884 9.93053 2.82965 -168.42443 989.13291
|
|
1730.0000 -177.85556 -168.81554 9.04001 2.84349 -168.18064 994.50018
|
|
1735.0000 -177.73298 -169.15871 8.57427 2.79739 -168.99312 972.26066
|
|
1740.0000 -179.36510 -169.45943 9.90567 2.82634 -168.48283 975.51543
|
|
1745.0000 -177.49378 -168.72885 8.76492 2.80128 -168.92459 951.93437
|
|
1750.0000 -176.46248 -167.68097 8.78151 2.79544 -169.02748 973.62605
|
|
FREEZING PROCESS: loop number 8 T-loop= 970.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 970.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.29365 -0.73586 0.26510
|
|
force_rgl> df(natom) 0.87596 3.68428 -0.98405
|
|
1755.0000 -176.13164 -164.67770 11.45394 2.93855 -166.50506 1060.55666
|
|
1760.0000 -177.48124 -166.46722 11.01402 2.98101 -165.75666 1080.31056
|
|
1765.0000 -174.22335 -164.46817 9.75518 3.01522 -165.15371 1099.76652
|
|
1770.0000 -178.09108 -167.22700 10.86408 2.97645 -165.83694 1068.78955
|
|
1775.0000 -177.21860 -167.33317 9.88542 2.88701 -167.41350 1037.96245
|
|
1780.0000 -176.20134 -167.25161 8.94974 2.93356 -166.59304 1090.81738
|
|
1785.0000 -176.19893 -166.50918 9.68975 2.89061 -167.34997 1031.63036
|
|
1790.0000 -176.85152 -166.32796 10.52355 2.92645 -166.71827 1073.40415
|
|
1795.0000 -177.22126 -165.48619 11.73506 2.89791 -167.22137 1014.61976
|
|
1800.0000 -176.70313 -167.60086 9.10227 2.92109 -166.81282 1047.37989
|
|
1805.0000 -177.93410 -169.10942 8.82468 2.83174 -168.38767 962.15573
|
|
1810.0000 -177.96330 -169.09383 8.86947 2.78293 -169.24799 941.49949
|
|
1815.0000 -178.13052 -167.92758 10.20294 2.82825 -168.44920 977.18645
|
|
1820.0000 -178.76762 -168.23078 10.53683 2.84012 -168.24004 949.81517
|
|
1825.0000 -177.00432 -169.44985 7.55447 2.84282 -168.19242 955.08797
|
|
1830.0000 -177.18456 -165.25346 11.93110 2.90825 -167.03918 1034.99226
|
|
1835.0000 -176.27014 -165.95955 10.31058 2.97163 -165.92195 1085.76016
|
|
1840.0000 -177.67972 -167.15469 10.52503 2.92611 -166.72424 1052.32568
|
|
1845.0000 -176.82339 -167.15186 9.67153 2.90795 -167.04434 1050.55737
|
|
1850.0000 -177.21341 -166.98709 10.22632 2.92071 -166.81944 1057.74050
|
|
1855.0000 -176.88668 -169.32107 7.56561 2.84100 -168.22449 991.99135
|
|
1860.0000 -178.29828 -168.04316 10.25512 2.84887 -168.08575 954.93116
|
|
1865.0000 -175.60214 -166.07401 9.52813 2.95412 -166.23068 1071.00454
|
|
1870.0000 -174.47927 -165.20984 9.26943 3.02949 -164.90219 1111.19103
|
|
1875.0000 -179.19397 -168.89536 10.29862 2.91067 -166.99641 1008.74889
|
|
1880.0000 -178.03153 -169.01313 9.01840 2.82913 -168.43373 935.34409
|
|
1885.0000 -178.75087 -169.67561 9.07526 2.81170 -168.74089 959.41538
|
|
1890.0000 -178.56099 -169.73775 8.82324 2.71954 -170.36522 919.26501
|
|
1895.0000 -177.12990 -166.03001 11.09990 2.91034 -167.00225 1073.75585
|
|
1900.0000 -178.24636 -168.25154 9.99482 2.83922 -168.25582 983.65662
|
|
1905.0000 -176.61574 -168.50150 8.11424 2.82079 -168.58072 963.61363
|
|
1910.0000 -177.82005 -166.39746 11.42258 2.94144 -166.45407 1053.31646
|
|
1915.0000 -176.47888 -165.64917 10.82971 2.95680 -166.18340 1035.25186
|
|
1920.0000 -176.49599 -167.01530 9.48069 2.96488 -166.04088 1051.48343
|
|
1925.0000 -176.00566 -167.86153 8.14412 2.95445 -166.22476 1040.12532
|
|
1930.0000 -177.76749 -167.73888 10.02861 2.87181 -167.68145 1004.82866
|
|
1935.0000 -177.73674 -167.02775 10.70898 2.83666 -168.30090 968.31077
|
|
1940.0000 -177.51995 -165.93596 11.58399 2.92892 -166.67474 1042.96340
|
|
1945.0000 -177.27074 -168.07367 9.19707 2.91047 -167.00001 1032.84742
|
|
1950.0000 -178.23950 -168.57202 9.66749 2.92570 -166.73150 1044.34053
|
|
1955.0000 -179.31678 -169.51656 9.80022 2.78863 -169.14758 958.17289
|
|
1960.0000 -177.18858 -169.26933 7.91925 2.73605 -170.07427 928.85149
|
|
1965.0000 -178.53964 -167.85055 10.68910 2.78510 -169.20971 934.58456
|
|
1970.0000 -177.25577 -166.10224 11.15353 2.92889 -166.67522 1056.42780
|
|
1975.0000 -177.35667 -167.87122 9.48545 2.88021 -167.53330 1013.24332
|
|
1980.0000 -177.93565 -168.39904 9.53661 2.86665 -167.77231 1030.98394
|
|
1985.0000 -180.34393 -171.10884 9.23509 2.74624 -169.89466 925.78712
|
|
1990.0000 -179.51320 -169.35843 10.15478 2.70340 -170.64971 882.33086
|
|
1995.0000 -177.94141 -169.49158 8.44984 2.78380 -169.23265 938.58126
|
|
2000.0000 -178.39831 -168.91042 9.48789 2.79338 -169.06375 988.74662
|
|
FREEZING PROCESS: loop number 9 T-loop= 945.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 945.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.72377 1.46916 0.26462
|
|
force_rgl> df(natom) -0.63774 2.25616 0.00180
|
|
2005.0000 -177.05881 -167.74612 9.31269 2.84975 -168.07016 1005.13365
|
|
2010.0000 -176.44557 -167.26236 9.18322 2.87680 -167.59348 1003.13498
|
|
2015.0000 -177.11655 -168.01429 9.10226 2.87216 -167.67520 1001.03960
|
|
2020.0000 -178.77177 -170.05575 8.71602 2.80244 -168.90411 962.35474
|
|
2025.0000 -179.54777 -170.81982 8.72795 2.68962 -170.89264 905.68983
|
|
2030.0000 -178.09864 -167.76614 10.33249 2.80949 -168.77987 974.26567
|
|
2035.0000 -177.68668 -167.89612 9.79056 2.88483 -167.45185 1025.01339
|
|
2040.0000 -178.74616 -170.08538 8.66078 2.75906 -169.66868 942.98848
|
|
2045.0000 -179.02869 -169.68847 9.34021 2.77275 -169.42743 972.90051
|
|
2050.0000 -179.42470 -169.48115 9.94356 2.73652 -170.06601 939.08451
|
|
2055.0000 -178.10156 -166.10445 11.99711 2.92570 -166.73147 1056.12603
|
|
2060.0000 -180.15360 -170.77640 9.37720 2.86138 -167.86530 991.21364
|
|
2065.0000 -180.05750 -172.04447 8.01302 2.66091 -171.39864 873.71279
|
|
2070.0000 -181.42245 -173.20389 8.21856 2.67379 -171.17172 892.36247
|
|
2075.0000 -179.05714 -169.45625 9.60090 2.71278 -170.48448 932.89723
|
|
2080.0000 -178.68565 -168.02014 10.66550 2.82096 -168.57774 972.09561
|
|
2085.0000 -179.61696 -170.99908 8.61787 2.78549 -169.20292 940.67372
|
|
2090.0000 -180.02043 -170.46415 9.55628 2.66298 -171.36217 869.10343
|
|
2095.0000 -180.03388 -171.80081 8.23307 2.65949 -171.42372 877.31259
|
|
2100.0000 -179.23765 -171.43474 7.80290 2.62690 -171.99820 835.20573
|
|
2105.0000 -179.92089 -171.83583 8.08507 2.71283 -170.48365 905.87819
|
|
2110.0000 -178.56125 -170.73008 7.83117 2.70047 -170.70137 878.36890
|
|
2115.0000 -178.51061 -169.72248 8.78813 2.71335 -170.47450 914.74208
|
|
2120.0000 -177.94238 -170.57478 7.36760 2.72907 -170.19726 907.14334
|
|
2125.0000 -179.98850 -170.31549 9.67302 2.75425 -169.75343 938.17518
|
|
2130.0000 -179.52503 -169.70578 9.81925 2.82121 -168.57335 942.31803
|
|
2135.0000 -179.13913 -170.81530 8.32383 2.71487 -170.44758 899.58259
|
|
2140.0000 -177.04553 -168.22950 8.81603 2.74441 -169.92701 921.51127
|
|
2145.0000 -176.24499 -166.55203 9.69296 2.86523 -167.79738 974.15989
|
|
2150.0000 -177.34374 -169.07386 8.26988 2.85600 -167.96013 954.70393
|
|
2155.0000 -177.81647 -169.71333 8.10313 2.75795 -169.68837 939.25651
|
|
2160.0000 -180.72596 -170.48084 10.24512 2.75640 -169.71566 941.06952
|
|
2165.0000 -178.63233 -169.06626 9.56607 2.71855 -170.38272 905.43170
|
|
2170.0000 -177.98505 -169.89870 8.08635 2.80700 -168.82367 993.43353
|
|
2175.0000 -178.77434 -169.58457 9.18977 2.72325 -170.29986 912.99783
|
|
2180.0000 -178.99245 -170.70055 8.29190 2.76023 -169.64808 932.43609
|
|
2185.0000 -180.47946 -172.96384 7.51562 2.65197 -171.55634 863.34333
|
|
2190.0000 -178.69016 -171.04083 7.64933 2.60162 -172.44373 839.92527
|
|
2195.0000 -179.73977 -170.93260 8.80717 2.68404 -170.99101 919.42364
|
|
2200.0000 -178.74489 -171.09233 7.65256 2.70225 -170.67013 908.62230
|
|
2205.0000 -178.81574 -168.43292 10.38281 2.71536 -170.43900 903.64271
|
|
2210.0000 -178.01329 -168.35267 9.66062 2.81918 -168.60900 1009.21273
|
|
2215.0000 -176.41655 -168.30021 8.11633 2.87648 -167.59900 1012.36408
|
|
2220.0000 -177.15609 -167.34943 9.80665 2.84703 -168.11817 974.41489
|
|
2225.0000 -177.45192 -167.62038 9.83153 2.85610 -167.95825 965.32956
|
|
2230.0000 -179.21953 -169.15552 10.06402 2.85703 -167.94182 1007.00414
|
|
2235.0000 -178.81992 -170.25009 8.56983 2.81040 -168.76375 970.98219
|
|
2240.0000 -179.71268 -170.21602 9.49665 2.73266 -170.13403 894.47700
|
|
2245.0000 -180.62258 -170.90831 9.71427 2.72731 -170.22830 924.79857
|
|
2250.0000 -178.50347 -168.11040 10.39307 2.81026 -168.76632 1000.67341
|
|
FREEZING PROCESS: loop number 10 T-loop= 920.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 920.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.49780 -2.64621 0.15275
|
|
force_rgl> df(natom) 0.23049 2.65268 0.16989
|
|
2255.0000 -178.16475 -168.70388 9.46087 2.81217 -168.73260 978.30522
|
|
2260.0000 -180.55506 -170.37036 10.18470 2.72048 -170.34875 908.34681
|
|
2265.0000 -180.37812 -169.88149 10.49663 2.65576 -171.48944 881.58561
|
|
2270.0000 -179.96783 -170.83766 9.13017 2.73787 -170.04222 925.18313
|
|
2275.0000 -178.85441 -170.33006 8.52436 2.72736 -170.22746 891.69519
|
|
2280.0000 -178.64821 -168.93362 9.71459 2.80361 -168.88348 956.21535
|
|
2285.0000 -178.92188 -169.96462 8.95726 2.74434 -169.92814 928.75477
|
|
2290.0000 -178.76263 -170.31410 8.44852 2.72703 -170.23323 896.39071
|
|
2295.0000 -179.78144 -171.23138 8.55006 2.65446 -171.51244 876.85520
|
|
2300.0000 -180.28971 -171.26885 9.02086 2.64575 -171.66593 866.06583
|
|
2305.0000 -178.67317 -170.08022 8.59295 2.66936 -171.24977 874.40491
|
|
2310.0000 -179.21502 -168.18286 11.03216 2.77589 -169.37215 944.10699
|
|
2315.0000 -178.77217 -169.09995 9.67221 2.79980 -168.95065 958.97103
|
|
2320.0000 -179.33949 -169.55564 9.78385 2.76222 -169.61303 949.70860
|
|
2325.0000 -179.51412 -172.11808 7.39603 2.67285 -171.18823 899.45727
|
|
2330.0000 -179.66426 -171.56865 8.09561 2.58090 -172.80905 819.92503
|
|
2335.0000 -180.00260 -171.69357 8.30902 2.62844 -171.97096 849.73323
|
|
2340.0000 -178.62687 -169.55302 9.07385 2.66302 -171.36147 866.91710
|
|
2345.0000 -178.04757 -169.66575 8.38183 2.77059 -169.46547 939.96170
|
|
2350.0000 -177.74017 -171.35127 6.38890 2.71728 -170.40523 912.67947
|
|
2355.0000 -179.85147 -171.96641 7.88506 2.65443 -171.51298 861.15462
|
|
2360.0000 -178.77116 -169.72062 9.05055 2.69972 -170.71468 909.66470
|
|
2365.0000 -179.12010 -169.54235 9.57775 2.79135 -169.09957 975.17187
|
|
2370.0000 -180.53074 -171.24145 9.28929 2.68933 -170.89776 895.28679
|
|
2375.0000 -179.69245 -172.17713 7.51532 2.67056 -171.22867 871.45922
|
|
2380.0000 -177.79015 -170.35496 7.43519 2.67776 -171.10172 878.20863
|
|
2385.0000 -178.10565 -170.12825 7.97741 2.71175 -170.50258 881.52758
|
|
2390.0000 -178.01265 -170.58919 7.42346 2.72634 -170.24549 910.44407
|
|
2395.0000 -178.14084 -170.12892 8.01193 2.74059 -169.99423 909.97743
|
|
2400.0000 -178.52773 -170.34141 8.18632 2.75623 -169.71859 939.35165
|
|
2405.0000 -179.93272 -171.46411 8.46861 2.72945 -170.19060 906.48483
|
|
2410.0000 -178.95552 -170.53512 8.42041 2.69562 -170.78693 854.24505
|
|
2415.0000 -179.51573 -170.25770 9.25803 2.72866 -170.20457 925.19886
|
|
2420.0000 -178.75891 -169.60119 9.15773 2.72067 -170.34535 903.93529
|
|
2425.0000 -177.93016 -169.53287 8.39728 2.82403 -168.52364 979.03832
|
|
2430.0000 -179.16144 -170.70035 8.46108 2.72667 -170.23972 906.26708
|
|
2435.0000 -180.19887 -171.30309 8.89578 2.70922 -170.54726 911.77362
|
|
2440.0000 -180.87958 -172.84950 8.03008 2.62970 -171.94892 834.61933
|
|
2445.0000 -178.36992 -170.06564 8.30429 2.64511 -171.67729 863.22237
|
|
2450.0000 -177.18421 -168.25988 8.92433 2.79335 -169.06437 960.30681
|
|
2455.0000 -177.80672 -167.56977 10.23695 2.84963 -168.07240 985.24293
|
|
2460.0000 -178.51864 -170.78554 7.73310 2.81330 -168.71275 961.41641
|
|
2465.0000 -178.46590 -171.26576 7.20014 2.66006 -171.41374 872.83372
|
|
2470.0000 -179.58563 -171.88181 7.70382 2.66565 -171.31509 883.59593
|
|
2475.0000 -182.10906 -172.34174 9.76732 2.57414 -172.92807 829.00511
|
|
2480.0000 -179.98953 -170.97536 9.01418 2.62913 -171.95887 853.31200
|
|
2485.0000 -180.39181 -170.58093 9.81089 2.66263 -171.36844 893.00396
|
|
2490.0000 -179.34697 -170.74346 8.60351 2.76559 -169.55357 953.50630
|
|
2495.0000 -177.45525 -169.15705 8.29820 2.74023 -170.00063 918.43155
|
|
2500.0000 -179.13797 -169.47937 9.65860 2.79057 -169.11336 974.44866
|
|
FREEZING PROCESS: loop number 11 T-loop= 895.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 895.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.21137 0.74688 -4.43861
|
|
force_rgl> df(natom) 1.62100 2.27938 0.87096
|
|
2505.0000 -179.51057 -171.21264 8.29793 2.71376 -170.46726 901.89065
|
|
2510.0000 -179.37155 -170.81603 8.55552 2.66634 -171.30306 884.68332
|
|
2515.0000 -179.94780 -172.74123 7.20657 2.67259 -171.19283 893.39487
|
|
2520.0000 -180.30178 -171.89685 8.40492 2.67036 -171.23208 875.38525
|
|
2525.0000 -178.56967 -170.75231 7.81736 2.65128 -171.56847 852.20960
|
|
2530.0000 -178.32352 -169.60775 8.71576 2.73863 -170.02891 922.22026
|
|
2535.0000 -177.30922 -169.25797 8.05125 2.80720 -168.82016 933.35565
|
|
2540.0000 -177.98655 -169.11748 8.86908 2.75260 -169.78258 921.31644
|
|
2545.0000 -178.15923 -169.82185 8.33738 2.73668 -170.06314 895.63173
|
|
2550.0000 -179.76372 -171.86134 7.90237 2.65409 -171.51891 877.30551
|
|
2555.0000 -178.48715 -171.95973 6.52742 2.61594 -172.19140 835.32684
|
|
2560.0000 -178.81503 -170.82731 7.98772 2.67134 -171.21488 879.45429
|
|
2565.0000 -180.26576 -171.46227 8.80349 2.69277 -170.83723 893.72753
|
|
2570.0000 -178.87809 -169.79892 9.07917 2.68553 -170.96469 888.71488
|
|
2575.0000 -178.34444 -169.28250 9.06194 2.72727 -170.22910 904.05773
|
|
2580.0000 -178.38599 -169.12932 9.25667 2.79203 -169.08758 946.02238
|
|
2585.0000 -176.78518 -168.27771 8.50747 2.80825 -168.80172 969.44541
|
|
2590.0000 -178.77835 -169.78599 8.99237 2.77052 -169.46680 964.23533
|
|
2595.0000 -177.93504 -170.08430 7.85074 2.79565 -169.02372 972.85114
|
|
2600.0000 -179.25851 -170.18874 9.06977 2.78343 -169.23916 954.29407
|
|
2605.0000 -180.36502 -171.95779 8.40723 2.69030 -170.88069 883.37846
|
|
2610.0000 -179.04939 -171.13145 7.91795 2.68000 -171.06220 893.00192
|
|
2615.0000 -179.38064 -170.49298 8.88766 2.65650 -171.47638 870.33418
|
|
2620.0000 -177.84000 -169.87050 7.96950 2.74517 -169.91362 922.77881
|
|
2625.0000 -180.45563 -170.87871 9.57692 2.70113 -170.68974 907.22576
|
|
2630.0000 -178.85090 -170.79319 8.05771 2.75377 -169.76203 935.62420
|
|
2635.0000 -179.12243 -171.29790 7.82453 2.64997 -171.59151 871.80344
|
|
2640.0000 -181.10891 -171.88589 9.22302 2.62267 -172.07266 848.12785
|
|
2645.0000 -179.42307 -171.47590 7.94716 2.63747 -171.81183 854.62227
|
|
2650.0000 -180.67718 -171.68671 8.99047 2.62088 -172.10423 845.19572
|
|
2655.0000 -178.38112 -168.08855 10.29257 2.79874 -168.96927 963.09872
|
|
2660.0000 -176.69900 -167.49364 9.20536 2.93020 -166.65218 1030.43121
|
|
2665.0000 -177.11219 -168.73732 8.37486 2.81689 -168.64933 989.76497
|
|
2670.0000 -178.28737 -168.82630 9.46106 2.80349 -168.88561 988.68112
|
|
2675.0000 -177.83576 -168.28883 9.54693 2.82656 -168.47889 973.71207
|
|
2680.0000 -179.77977 -170.41498 9.36478 2.76962 -169.48267 954.70088
|
|
2685.0000 -179.36866 -170.54707 8.82158 2.65688 -171.46975 857.48355
|
|
2690.0000 -180.13920 -170.82924 9.30996 2.60475 -172.38866 822.43070
|
|
2695.0000 -178.95653 -170.36727 8.58925 2.75126 -169.80620 925.84705
|
|
2700.0000 -178.26272 -169.46438 8.79833 2.72078 -170.34354 929.37336
|
|
2705.0000 -178.21628 -169.44081 8.77547 2.75104 -169.81008 927.31724
|
|
2710.0000 -180.42256 -171.82073 8.60184 2.66075 -171.40148 882.88472
|
|
2715.0000 -180.43989 -172.09210 8.34779 2.64463 -171.68576 874.26998
|
|
2720.0000 -179.31449 -171.51780 7.79669 2.64674 -171.64842 851.66624
|
|
2725.0000 -177.49688 -170.62236 6.87451 2.69395 -170.81634 861.61617
|
|
2730.0000 -177.13079 -169.18334 7.94746 2.77737 -169.34607 910.45491
|
|
2735.0000 -180.10771 -171.56287 8.54484 2.71002 -170.53316 896.53395
|
|
2740.0000 -180.60637 -173.24580 7.36058 2.57973 -172.82960 822.02379
|
|
2745.0000 -180.53599 -171.12214 9.41385 2.60744 -172.34121 861.02825
|
|
2750.0000 -180.43206 -172.62608 7.80598 2.67018 -171.23534 877.34474
|
|
FREEZING PROCESS: loop number 12 T-loop= 870.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 870.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.78642 -1.41535 -1.33344
|
|
force_rgl> df(natom) -1.54864 2.15415 -1.15276
|
|
2755.0000 -182.08206 -173.91908 8.16299 2.58313 -172.76959 835.87118
|
|
2760.0000 -179.71874 -172.66082 7.05792 2.55103 -173.33549 810.26243
|
|
2765.0000 -179.73797 -172.48334 7.25463 2.61830 -172.14981 842.98742
|
|
2770.0000 -179.68965 -170.87206 8.81759 2.64620 -171.65806 862.25006
|
|
2775.0000 -179.85130 -171.76367 8.08763 2.68788 -170.92338 880.32425
|
|
2780.0000 -179.72034 -172.24018 7.48016 2.56539 -173.08233 854.23433
|
|
2785.0000 -180.74519 -173.92473 6.82046 2.54086 -173.51481 793.03837
|
|
2790.0000 -179.98358 -171.83288 8.15071 2.56249 -173.13351 789.29842
|
|
2795.0000 -179.87086 -172.54918 7.32169 2.63931 -171.77938 831.80281
|
|
2800.0000 -178.72352 -169.84985 8.87367 2.70111 -170.69012 898.26040
|
|
2805.0000 -178.53799 -170.72170 7.81628 2.73785 -170.04262 928.40305
|
|
2810.0000 -180.65853 -171.78368 8.87484 2.70502 -170.62118 896.25189
|
|
2815.0000 -180.64452 -170.98706 9.65746 2.61485 -172.21057 826.39370
|
|
2820.0000 -177.49590 -170.65432 6.84158 2.70782 -170.57196 894.65256
|
|
2825.0000 -180.22190 -172.59321 7.62869 2.69559 -170.78749 887.08607
|
|
2830.0000 -180.71520 -173.44690 7.26829 2.59527 -172.55564 835.13136
|
|
2835.0000 -179.75745 -171.78036 7.97710 2.60407 -172.40060 846.39075
|
|
2840.0000 -181.41431 -172.30447 9.10984 2.60096 -172.45534 834.51026
|
|
2845.0000 -179.17102 -171.57577 7.59525 2.64621 -171.65789 873.51330
|
|
2850.0000 -180.18194 -171.56140 8.62054 2.70849 -170.56015 911.69810
|
|
2855.0000 -178.13985 -170.26126 7.87859 2.68315 -171.00680 874.50755
|
|
2860.0000 -179.82666 -170.91491 8.91175 2.66619 -171.30559 865.44724
|
|
2865.0000 -180.26563 -171.53265 8.73297 2.70698 -170.58672 928.42023
|
|
2870.0000 -179.58565 -170.65459 8.93106 2.70256 -170.66453 899.99182
|
|
2875.0000 -177.67697 -168.46862 9.20835 2.70225 -170.66998 889.17443
|
|
2880.0000 -179.60375 -170.01235 9.59140 2.79974 -168.95167 943.60376
|
|
2885.0000 -179.73363 -171.02290 8.71074 2.75300 -169.77553 930.98911
|
|
2890.0000 -179.56504 -171.09422 8.47082 2.69078 -170.87226 886.74099
|
|
2895.0000 -180.26388 -170.21126 10.05262 2.67935 -171.07368 900.61594
|
|
2900.0000 -179.31858 -170.97832 8.34026 2.61570 -172.19553 838.30947
|
|
2905.0000 -178.81256 -169.97045 8.84211 2.71963 -170.36368 943.32809
|
|
2910.0000 -178.41865 -169.29642 9.12223 2.77617 -169.36707 932.13614
|
|
2915.0000 -179.41849 -169.73285 9.68564 2.73970 -170.00988 936.05381
|
|
2920.0000 -181.02604 -172.25536 8.77068 2.71476 -170.44954 888.54383
|
|
2925.0000 -181.06501 -173.08470 7.98031 2.54399 -173.45963 789.72690
|
|
2930.0000 -180.41502 -173.19729 7.21773 2.53394 -173.63670 784.87741
|
|
2935.0000 -180.05151 -170.05339 9.99811 2.66144 -171.38940 879.65964
|
|
2940.0000 -181.67484 -172.90026 8.77457 2.67141 -171.21364 890.79342
|
|
2945.0000 -180.88517 -172.64910 8.23608 2.60498 -172.38450 850.07138
|
|
2950.0000 -179.71262 -172.27221 7.44041 2.54795 -173.38968 805.91043
|
|
2955.0000 -179.67327 -171.91413 7.75913 2.61153 -172.26918 853.37150
|
|
2960.0000 -181.09585 -173.41805 7.67780 2.60306 -172.41843 826.95853
|
|
2965.0000 -181.43344 -173.00253 8.43090 2.56708 -173.05252 855.51015
|
|
2970.0000 -179.90975 -171.10058 8.80918 2.66687 -171.29362 887.06031
|
|
2975.0000 -178.58343 -169.87809 8.70534 2.66991 -171.24002 858.31487
|
|
2980.0000 -179.76415 -171.71234 8.05181 2.69683 -170.76558 905.76737
|
|
2985.0000 -178.59543 -169.75547 8.83996 2.69647 -170.77186 913.53272
|
|
2990.0000 -180.02901 -170.82433 9.20469 2.72261 -170.31123 915.07416
|
|
2995.0000 -177.75644 -170.17228 7.58416 2.66551 -171.31765 875.54293
|
|
3000.0000 -179.15212 -169.14199 10.01013 2.74876 -169.85020 911.09305
|
|
FREEZING PROCESS: loop number 13 T-loop= 845.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 845.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.95586 -2.18237 3.71266
|
|
force_rgl> df(natom) 1.32015 -3.84884 0.47910
|
|
3005.0000 -179.90649 -170.57630 9.33018 2.74890 -169.84773 920.99429
|
|
3010.0000 -181.28291 -172.90452 8.37840 2.64921 -171.60501 865.17632
|
|
3015.0000 -181.94419 -174.21172 7.73246 2.56373 -173.11157 822.55086
|
|
3020.0000 -181.16424 -173.05780 8.10644 2.54568 -173.42985 795.79589
|
|
3025.0000 -180.64679 -172.07319 8.57360 2.61028 -172.29121 836.83566
|
|
3030.0000 -180.42334 -172.69001 7.73333 2.63210 -171.90650 849.88592
|
|
3035.0000 -179.25504 -172.16102 7.09402 2.57605 -172.89449 811.64823
|
|
3040.0000 -179.66488 -171.36035 8.30453 2.64546 -171.67104 849.96222
|
|
3045.0000 -180.26998 -172.73464 7.53534 2.63628 -171.83279 855.53021
|
|
3050.0000 -178.43875 -170.93749 7.50126 2.57366 -172.93656 815.24267
|
|
3055.0000 -179.17528 -171.83363 7.34166 2.67821 -171.09371 863.75057
|
|
3060.0000 -177.28869 -169.48321 7.80548 2.72502 -170.26867 908.02251
|
|
3065.0000 -178.34394 -169.94542 8.39852 2.68838 -170.91460 898.92342
|
|
3070.0000 -178.70709 -170.65206 8.05503 2.68087 -171.04694 860.66514
|
|
3075.0000 -180.22094 -170.62640 9.59454 2.69481 -170.80112 896.14404
|
|
3080.0000 -179.62213 -172.01829 7.60384 2.68257 -171.01702 873.90506
|
|
3085.0000 -180.42369 -172.16879 8.25490 2.64036 -171.76091 847.90059
|
|
3090.0000 -179.67880 -171.97452 7.70428 2.67505 -171.14952 869.38099
|
|
3095.0000 -178.75076 -170.66533 8.08543 2.72145 -170.33164 903.87662
|
|
3100.0000 -180.33415 -170.76619 9.56795 2.67205 -171.20240 894.57496
|
|
3105.0000 -180.54450 -172.94972 7.59478 2.66655 -171.29939 869.90101
|
|
3110.0000 -182.05261 -174.49379 7.55883 2.48627 -174.47687 762.38650
|
|
3115.0000 -179.64844 -171.82638 7.82206 2.57435 -172.92438 817.83938
|
|
3120.0000 -181.40085 -173.29058 8.11027 2.59058 -172.63838 810.43406
|
|
3125.0000 -179.79404 -171.79437 7.99967 2.58201 -172.78946 807.67826
|
|
3130.0000 -180.40448 -172.88714 7.51733 2.58841 -172.67656 856.15373
|
|
3135.0000 -181.98674 -173.35878 8.62796 2.54495 -173.44258 798.20699
|
|
3140.0000 -180.69359 -172.49661 8.19697 2.60153 -172.44529 857.39958
|
|
3145.0000 -179.54095 -171.35347 8.18748 2.61875 -172.14180 859.15706
|
|
3150.0000 -180.45164 -171.50788 8.94376 2.65227 -171.55107 879.86013
|
|
3155.0000 -180.89552 -172.14488 8.75064 2.63113 -171.92366 841.30703
|
|
3160.0000 -178.18482 -169.87190 8.31292 2.69527 -170.79306 893.89432
|
|
3165.0000 -180.90856 -172.06422 8.84435 2.73855 -170.03021 900.68630
|
|
3170.0000 -180.39555 -172.70968 7.68587 2.58893 -172.66753 806.87786
|
|
3175.0000 -179.47171 -170.31836 9.15334 2.65624 -171.48098 849.74535
|
|
3180.0000 -180.30822 -172.61526 7.69296 2.64755 -171.63415 872.16669
|
|
3185.0000 -181.95869 -173.16826 8.79043 2.58312 -172.76987 835.47141
|
|
3190.0000 -181.37736 -173.22335 8.15400 2.56409 -173.10522 833.56599
|
|
3195.0000 -181.50044 -172.11546 9.38498 2.56940 -173.01166 811.45672
|
|
3200.0000 -180.11940 -171.87134 8.24806 2.64042 -171.75987 833.01498
|
|
3205.0000 -179.75290 -172.31025 7.44264 2.60194 -172.43810 830.45098
|
|
3210.0000 -179.64755 -172.00828 7.63927 2.61893 -172.13867 839.29159
|
|
3215.0000 -179.64604 -171.77876 7.86728 2.68413 -170.98947 881.99614
|
|
3220.0000 -180.52090 -173.50980 7.01109 2.60975 -172.30041 823.74448
|
|
3225.0000 -180.82675 -173.14920 7.67755 2.54425 -173.45501 763.66944
|
|
3230.0000 -179.84650 -171.20685 8.63964 2.59872 -172.49492 825.04012
|
|
3235.0000 -179.17956 -169.69162 9.48794 2.75106 -169.80969 936.23318
|
|
3240.0000 -179.91336 -171.10976 8.80360 2.74483 -169.91958 913.70992
|
|
3245.0000 -179.92341 -172.76187 7.16154 2.66156 -171.38735 830.71774
|
|
3250.0000 -179.30576 -171.97231 7.33345 2.57465 -172.91910 794.55203
|
|
FREEZING PROCESS: loop number 14 T-loop= 820.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 820.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.30190 -3.01932 1.68369
|
|
force_rgl> df(natom) -0.55713 0.93849 -2.11839
|
|
3255.0000 -180.89061 -171.75359 9.13703 2.67568 -171.13830 864.15070
|
|
3260.0000 -178.39421 -171.33085 7.06336 2.67741 -171.10788 905.62902
|
|
3265.0000 -180.45387 -172.93573 7.51814 2.56934 -173.01277 820.76576
|
|
3270.0000 -180.54604 -171.52084 9.02519 2.60708 -172.34759 843.68993
|
|
3275.0000 -179.55343 -172.03252 7.52091 2.59940 -172.48286 831.37448
|
|
3280.0000 -181.12713 -172.50450 8.62263 2.62325 -172.06252 837.05580
|
|
3285.0000 -179.91043 -172.55694 7.35349 2.55332 -173.29515 776.13277
|
|
3290.0000 -180.55053 -172.68770 7.86283 2.60010 -172.47051 845.89595
|
|
3295.0000 -181.79186 -173.30023 8.49163 2.57418 -172.92751 834.18474
|
|
3300.0000 -181.43409 -173.24424 8.18984 2.59132 -172.62525 846.49096
|
|
3305.0000 -181.07097 -173.43985 7.63112 2.51459 -173.97783 777.68875
|
|
3310.0000 -182.17411 -172.95647 9.21764 2.55893 -173.19619 819.93896
|
|
3315.0000 -178.75562 -171.79529 6.96033 2.63783 -171.80547 856.93830
|
|
3320.0000 -179.07616 -170.11923 8.95693 2.70334 -170.65080 892.16719
|
|
3325.0000 -181.04200 -171.61615 9.42585 2.64360 -171.70382 868.10191
|
|
3330.0000 -178.33507 -169.62717 8.70790 2.70437 -170.63263 881.62640
|
|
3335.0000 -179.85205 -171.91263 7.93942 2.68932 -170.89794 894.19756
|
|
3340.0000 -179.21150 -170.76393 8.44757 2.68292 -171.01074 908.47523
|
|
3345.0000 -179.27982 -170.38635 8.89347 2.65187 -171.55813 871.04416
|
|
3350.0000 -180.44072 -172.83972 7.60100 2.65334 -171.53222 849.08429
|
|
3355.0000 -179.80082 -171.38583 8.41499 2.63116 -171.92307 834.18418
|
|
3360.0000 -181.45211 -172.33854 9.11357 2.64697 -171.64451 865.85949
|
|
3365.0000 -180.67191 -174.17228 6.49963 2.48142 -174.56233 745.89085
|
|
3370.0000 -180.26626 -171.94066 8.32560 2.54785 -173.39146 813.26936
|
|
3375.0000 -178.53804 -169.92021 8.61783 2.71274 -170.48525 913.17732
|
|
3380.0000 -180.31016 -173.06150 7.24866 2.65423 -171.51647 890.31973
|
|
3385.0000 -181.13400 -174.41223 6.72177 2.46093 -174.92355 737.09590
|
|
3390.0000 -181.03903 -173.71578 7.32325 2.48078 -174.57369 761.88985
|
|
3395.0000 -181.96218 -174.43243 7.52975 2.51248 -174.01496 780.17119
|
|
3400.0000 -181.52630 -174.09261 7.43369 2.50275 -174.18647 768.10809
|
|
3405.0000 -179.67872 -171.52573 8.15300 2.56603 -173.07100 826.91442
|
|
3410.0000 -181.49527 -171.63124 9.86403 2.67009 -171.23685 878.30205
|
|
3415.0000 -180.92586 -173.03121 7.89464 2.58755 -172.69173 835.38483
|
|
3420.0000 -181.84691 -172.43209 9.41482 2.57786 -172.86265 859.90965
|
|
3425.0000 -181.41812 -174.28071 7.13741 2.54200 -173.49467 805.04002
|
|
3430.0000 -181.41978 -172.94234 8.47745 2.56330 -173.11916 801.05099
|
|
3435.0000 -182.12162 -173.34637 8.77524 2.57834 -172.85406 801.18877
|
|
3440.0000 -180.56071 -171.86342 8.69729 2.59722 -172.52136 798.75537
|
|
3445.0000 -178.74081 -171.90280 6.83801 2.62819 -171.97537 824.67708
|
|
3450.0000 -180.77765 -172.25373 8.52392 2.64671 -171.64895 839.96648
|
|
3455.0000 -181.38273 -173.43517 7.94757 2.56886 -173.02127 804.24129
|
|
3460.0000 -180.90268 -172.19446 8.70822 2.57225 -172.96137 817.01790
|
|
3465.0000 -179.56871 -171.55606 8.01266 2.59855 -172.49783 843.91833
|
|
3470.0000 -180.28518 -170.92118 9.36400 2.64113 -171.74731 848.72730
|
|
3475.0000 -179.42631 -171.48499 7.94131 2.64139 -171.74272 851.40619
|
|
3480.0000 -178.43164 -170.75017 7.68148 2.71232 -170.49263 896.76964
|
|
3485.0000 -179.66169 -170.71892 8.94277 2.70032 -170.70410 900.78316
|
|
3490.0000 -181.83963 -174.40995 7.42967 2.56638 -173.06500 836.16894
|
|
3495.0000 -181.01601 -173.09285 7.92316 2.53645 -173.59254 805.59483
|
|
3500.0000 -181.01828 -173.86708 7.15121 2.53712 -173.58066 808.11762
|
|
FREEZING PROCESS: loop number 15 T-loop= 795.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 795.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.14558 -2.56532 0.82086
|
|
force_rgl> df(natom) 0.59875 0.92918 -1.71995
|
|
3505.0000 -181.20268 -173.90053 7.30215 2.51199 -174.02364 774.13591
|
|
3510.0000 -179.91266 -172.88930 7.02335 2.55688 -173.23230 791.23028
|
|
3515.0000 -180.26738 -173.85667 6.41071 2.55430 -173.27777 786.34519
|
|
3520.0000 -181.35368 -174.00610 7.34758 2.52964 -173.71243 773.67045
|
|
3525.0000 -181.95639 -173.61303 8.34337 2.56929 -173.01364 824.31941
|
|
3530.0000 -181.20004 -173.39099 7.80905 2.53936 -173.54108 802.08562
|
|
3535.0000 -180.32080 -172.81681 7.50399 2.56267 -173.13026 819.58776
|
|
3540.0000 -182.53364 -174.18160 8.35204 2.51756 -173.92549 774.10674
|
|
3545.0000 -180.50321 -173.71975 6.78346 2.53773 -173.56986 813.81244
|
|
3550.0000 -181.75407 -173.73129 8.02278 2.49874 -174.25709 765.53222
|
|
3555.0000 -182.81422 -175.21881 7.59541 2.47059 -174.75331 764.13257
|
|
3560.0000 -181.37231 -173.22888 8.14343 2.53000 -173.70609 798.96612
|
|
3565.0000 -181.47605 -173.60174 7.87431 2.53492 -173.61950 794.46256
|
|
3570.0000 -181.82685 -175.01804 6.80882 2.47264 -174.71713 755.69231
|
|
3575.0000 -181.30231 -173.23639 8.06592 2.53709 -173.58121 814.90773
|
|
3580.0000 -182.05079 -174.17339 7.87739 2.54089 -173.51427 777.60056
|
|
3585.0000 -182.04876 -174.01849 8.03027 2.50021 -174.23117 747.59524
|
|
3590.0000 -181.06175 -174.04319 7.01856 2.47981 -174.59079 748.02910
|
|
3595.0000 -180.84680 -173.57799 7.26881 2.51658 -173.94269 764.73285
|
|
3600.0000 -179.99789 -173.43660 6.56129 2.53204 -173.67012 779.66514
|
|
3605.0000 -179.81568 -172.85492 6.96076 2.57486 -172.91540 810.94006
|
|
3610.0000 -181.87353 -175.10522 6.76831 2.55710 -173.22849 817.16012
|
|
3615.0000 -181.39953 -174.47467 6.92486 2.44232 -175.25157 749.79743
|
|
3620.0000 -182.15355 -174.03491 8.11864 2.52966 -173.71221 780.88651
|
|
3625.0000 -179.60200 -172.28369 7.31831 2.56809 -173.03481 812.86907
|
|
3630.0000 -180.11128 -172.14705 7.96423 2.60671 -172.35402 821.17921
|
|
3635.0000 -180.63482 -172.67496 7.95986 2.61171 -172.26595 847.76626
|
|
3640.0000 -181.86824 -173.27115 8.59709 2.58310 -172.77017 820.90016
|
|
3645.0000 -180.02366 -172.50533 7.51833 2.60001 -172.47211 834.65022
|
|
3650.0000 -180.68341 -171.76432 8.91908 2.58916 -172.66334 838.80883
|
|
3655.0000 -180.69138 -174.04045 6.65093 2.59426 -172.57346 848.77394
|
|
3660.0000 -180.40103 -173.35109 7.04994 2.50320 -174.17857 771.86900
|
|
3665.0000 -179.93441 -173.34452 6.58989 2.59303 -172.59522 812.34252
|
|
3670.0000 -181.84134 -175.19149 6.64985 2.45957 -174.94747 736.50632
|
|
3675.0000 -182.67454 -176.11419 6.56035 2.38058 -176.33980 683.06029
|
|
3680.0000 -182.60689 -175.50387 7.10302 2.42345 -175.58417 700.31681
|
|
3685.0000 -181.37120 -174.32740 7.04380 2.43526 -175.37612 703.34592
|
|
3690.0000 -180.36991 -172.49516 7.87475 2.52261 -173.83634 766.16521
|
|
3695.0000 -180.15863 -172.03752 8.12111 2.59238 -172.60655 852.07694
|
|
3700.0000 -181.49010 -173.61558 7.87452 2.57788 -172.86229 796.07073
|
|
3705.0000 -182.05831 -175.26240 6.79591 2.48767 -174.45232 776.30118
|
|
3710.0000 -182.41022 -175.03875 7.37147 2.47055 -174.75406 742.56804
|
|
3715.0000 -181.91704 -175.12349 6.79355 2.45219 -175.07771 747.00904
|
|
3720.0000 -181.73910 -173.77477 7.96432 2.48923 -174.42470 780.83406
|
|
3725.0000 -180.78975 -174.23184 6.55791 2.49249 -174.36731 773.11213
|
|
3730.0000 -181.13684 -173.41158 7.72526 2.46807 -174.79770 755.36035
|
|
3735.0000 -180.50463 -173.89014 6.61449 2.54010 -173.52818 809.59672
|
|
3740.0000 -180.60380 -174.15072 6.45308 2.49713 -174.28559 770.29916
|
|
3745.0000 -181.72344 -173.94810 7.77533 2.50323 -174.17800 763.35360
|
|
3750.0000 -182.86642 -175.05023 7.81619 2.43667 -175.35112 747.31495
|
|
FREEZING PROCESS: loop number 16 T-loop= 770.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 770.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.98328 4.52296 2.33652
|
|
force_rgl> df(natom) 1.71468 -1.62605 -3.49162
|
|
3755.0000 -183.94134 -176.81067 7.13067 2.39366 -176.10932 709.25785
|
|
3760.0000 -182.84297 -176.19844 6.64453 2.37673 -176.40762 703.06109
|
|
3765.0000 -181.06430 -175.16225 5.90205 2.40126 -175.97531 705.53614
|
|
3770.0000 -180.72980 -172.77025 7.95955 2.50884 -174.07920 798.22687
|
|
3775.0000 -181.25566 -173.41783 7.83783 2.55516 -173.26261 788.27951
|
|
3780.0000 -182.41527 -173.32428 9.09099 2.55446 -173.27507 803.00023
|
|
3785.0000 -181.67627 -174.68147 6.99480 2.53074 -173.69305 774.00805
|
|
3790.0000 -180.50561 -173.84602 6.65959 2.48149 -174.56115 737.25415
|
|
3795.0000 -181.58552 -173.24012 8.34539 2.52943 -173.71619 782.75221
|
|
3800.0000 -181.29573 -173.83317 7.46255 2.53544 -173.61021 788.62618
|
|
3805.0000 -180.25598 -173.76202 6.49396 2.53378 -173.63954 797.06936
|
|
3810.0000 -181.78302 -175.59155 6.19147 2.47633 -174.65220 754.41389
|
|
3815.0000 -181.88206 -174.60991 7.27215 2.42518 -175.55374 707.28355
|
|
3820.0000 -182.14147 -174.12541 8.01606 2.51720 -173.93176 778.67682
|
|
3825.0000 -180.51753 -172.62808 7.88946 2.54327 -173.47226 802.16220
|
|
3830.0000 -181.92992 -173.76703 8.16288 2.55765 -173.21876 795.23346
|
|
3835.0000 -181.52487 -174.76699 6.75787 2.51650 -173.94419 787.06552
|
|
3840.0000 -180.80188 -173.99579 6.80610 2.50384 -174.16730 761.95555
|
|
3845.0000 -182.86674 -176.86931 5.99743 2.41630 -175.71025 717.55753
|
|
3850.0000 -182.08514 -174.36206 7.72308 2.39748 -176.04192 713.48563
|
|
3855.0000 -183.88632 -175.77577 8.11055 2.44669 -175.17454 730.74034
|
|
3860.0000 -182.80249 -176.04798 6.75450 2.41108 -175.80229 687.37886
|
|
3865.0000 -180.42073 -172.34854 8.07218 2.51767 -173.92356 760.35303
|
|
3870.0000 -181.39391 -174.02428 7.36963 2.57981 -172.82828 820.92448
|
|
3875.0000 -180.84938 -172.14807 8.70131 2.60653 -172.35725 835.81983
|
|
3880.0000 -183.17434 -174.82341 8.35094 2.49389 -174.34263 772.75366
|
|
3885.0000 -181.90103 -175.61913 6.28191 2.47725 -174.63594 760.25550
|
|
3890.0000 -182.05356 -174.87625 7.17730 2.40445 -175.91914 696.82266
|
|
3895.0000 -182.33346 -174.85627 7.47719 2.46614 -174.83176 749.83798
|
|
3900.0000 -181.58675 -173.87423 7.71252 2.50049 -174.22637 770.73844
|
|
3905.0000 -182.05920 -174.71781 7.34138 2.51169 -174.02895 762.49644
|
|
3910.0000 -182.08478 -174.30120 7.78358 2.46028 -174.93496 760.81757
|
|
3915.0000 -180.48675 -172.58150 7.90525 2.52650 -173.76782 778.34154
|
|
3920.0000 -181.38185 -174.23631 7.14554 2.55407 -173.28194 798.25330
|
|
3925.0000 -179.84157 -173.49558 6.34598 2.54177 -173.49872 785.10718
|
|
3930.0000 -182.09204 -173.25181 8.84023 2.56727 -173.04918 816.24272
|
|
3935.0000 -181.60117 -174.01959 7.58158 2.52195 -173.84807 813.49114
|
|
3940.0000 -182.21365 -174.78581 7.42784 2.51879 -173.90382 779.38473
|
|
3945.0000 -182.65196 -175.50548 7.14649 2.44986 -175.11863 719.87169
|
|
3950.0000 -183.27277 -175.94952 7.32325 2.38897 -176.19201 686.25376
|
|
3955.0000 -180.80714 -172.96770 7.83944 2.49307 -174.35706 765.21691
|
|
3960.0000 -182.15328 -175.11586 7.03742 2.54048 -173.52138 796.85123
|
|
3965.0000 -180.57649 -174.41971 6.15678 2.46532 -174.84626 759.06054
|
|
3970.0000 -181.45110 -174.78773 6.66337 2.50558 -174.13654 781.81152
|
|
3975.0000 -181.67022 -174.82795 6.84227 2.46765 -174.80508 721.48672
|
|
3980.0000 -181.72917 -174.49962 7.22955 2.42596 -175.54000 717.34484
|
|
3985.0000 -180.49610 -173.20448 7.29162 2.53428 -173.63078 781.68722
|
|
3990.0000 -182.57548 -174.42801 8.14747 2.53157 -173.67854 816.14206
|
|
3995.0000 -180.61979 -172.69099 7.92880 2.48817 -174.44339 777.72563
|
|
4000.0000 -180.85135 -172.89461 7.95674 2.58788 -172.68593 819.66949
|
|
FREEZING PROCESS: loop number 17 T-loop= 745.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 745.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.29316 5.33414 -0.09203
|
|
force_rgl> df(natom) -0.86713 -1.04806 1.16659
|
|
4005.0000 -181.32215 -173.72671 7.59544 2.54679 -173.41021 806.47389
|
|
4010.0000 -182.43164 -176.36817 6.06348 2.49676 -174.29200 773.17673
|
|
4015.0000 -183.10041 -175.91289 7.18752 2.38125 -176.32807 689.44262
|
|
4020.0000 -182.43478 -175.76973 6.66504 2.41079 -175.80731 722.28539
|
|
4025.0000 -181.48715 -173.75899 7.72816 2.46772 -174.80386 746.68737
|
|
4030.0000 -181.41519 -173.30475 8.11045 2.52691 -173.76065 771.90366
|
|
4035.0000 -181.18061 -173.79480 7.38581 2.52824 -173.73711 786.11804
|
|
4040.0000 -181.63414 -174.75797 6.87616 2.49241 -174.36874 743.94871
|
|
4045.0000 -181.09647 -174.67712 6.41935 2.46165 -174.91093 750.17664
|
|
4050.0000 -180.92986 -174.65256 6.27730 2.50919 -174.07298 794.33959
|
|
4055.0000 -183.43987 -174.88241 8.55746 2.42739 -175.51481 718.34454
|
|
4060.0000 -182.06052 -173.74801 8.31251 2.51389 -173.99012 777.05818
|
|
4065.0000 -179.75664 -171.93389 7.82274 2.56451 -173.09791 775.83547
|
|
4070.0000 -180.24472 -172.70953 7.53518 2.58349 -172.76325 824.99635
|
|
4075.0000 -179.90711 -172.71260 7.19451 2.58978 -172.65245 836.13702
|
|
4080.0000 -181.64144 -173.20752 8.43393 2.59692 -172.52655 813.56151
|
|
4085.0000 -181.81390 -175.02004 6.79385 2.54633 -173.41830 794.33976
|
|
4090.0000 -182.35949 -175.64199 6.71750 2.42160 -175.61686 721.68862
|
|
4095.0000 -181.20951 -174.42194 6.78757 2.44403 -175.22153 729.15124
|
|
4100.0000 -181.18012 -174.54324 6.63688 2.51105 -174.04013 754.59423
|
|
4105.0000 -181.53901 -174.46776 7.07125 2.47080 -174.74969 761.83650
|
|
4110.0000 -182.53407 -174.99859 7.53548 2.49583 -174.30843 769.49596
|
|
4115.0000 -182.20570 -174.84352 7.36218 2.47359 -174.70045 753.31707
|
|
4120.0000 -182.38919 -174.56410 7.82509 2.51777 -173.92174 786.56508
|
|
4125.0000 -179.88444 -171.95698 7.92747 2.53005 -173.70530 785.40453
|
|
4130.0000 -180.31196 -174.15885 6.15311 2.55302 -173.30042 771.59153
|
|
4135.0000 -181.23809 -174.19327 7.04482 2.52983 -173.70923 785.99459
|
|
4140.0000 -182.89225 -175.98443 6.90782 2.45601 -175.01036 741.13064
|
|
4145.0000 -182.28748 -175.50980 6.77768 2.39221 -176.13481 685.50450
|
|
4150.0000 -181.81012 -174.49334 7.31678 2.43799 -175.32785 722.98927
|
|
4155.0000 -182.23404 -174.89441 7.33963 2.47680 -174.64381 770.76396
|
|
4160.0000 -184.00215 -175.82730 8.17485 2.41830 -175.67496 704.74158
|
|
4165.0000 -181.06628 -174.71882 6.34747 2.43941 -175.30293 737.89249
|
|
4170.0000 -182.17629 -175.56396 6.61234 2.43728 -175.34047 732.99210
|
|
4175.0000 -183.26194 -176.39461 6.86733 2.38690 -176.22849 696.99136
|
|
4180.0000 -181.39568 -174.21097 7.18472 2.41712 -175.69582 720.67616
|
|
4185.0000 -182.59865 -176.21124 6.38741 2.47525 -174.67124 740.94838
|
|
4190.0000 -182.05339 -174.98195 7.07143 2.43686 -175.34783 719.65020
|
|
4195.0000 -181.49704 -173.82879 7.66825 2.48447 -174.50871 770.84022
|
|
4200.0000 -181.07221 -173.36646 7.70575 2.55132 -173.33042 783.46736
|
|
4205.0000 -181.33676 -172.94885 8.38792 2.54190 -173.49643 789.65968
|
|
4210.0000 -181.43212 -173.84931 7.58280 2.53896 -173.54817 795.22289
|
|
4215.0000 -182.81828 -174.71757 8.10071 2.49553 -174.31374 761.36698
|
|
4220.0000 -182.63558 -176.49784 6.13774 2.40605 -175.89083 706.20731
|
|
4225.0000 -182.40111 -176.26661 6.13450 2.42135 -175.62119 710.42892
|
|
4230.0000 -183.67503 -176.35250 7.32253 2.37204 -176.49037 696.92767
|
|
4235.0000 -183.18207 -175.65073 7.53133 2.36524 -176.61025 698.86407
|
|
4240.0000 -181.89187 -174.97971 6.91216 2.45139 -175.09173 759.64625
|
|
4245.0000 -182.47435 -174.73908 7.73528 2.42239 -175.60296 742.84724
|
|
4250.0000 -182.79808 -175.87974 6.91834 2.42256 -175.59987 756.81733
|
|
FREEZING PROCESS: loop number 18 T-loop= 720.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 720.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.03641 1.20132 -1.00650
|
|
force_rgl> df(natom) -1.76897 0.68461 -4.49209
|
|
4255.0000 -182.60972 -176.75460 5.85512 2.38103 -176.33183 688.66216
|
|
4260.0000 -183.59814 -177.03567 6.56246 2.35043 -176.87127 679.16169
|
|
4265.0000 -180.71947 -173.85517 6.86430 2.44461 -175.21117 753.96554
|
|
4270.0000 -182.98175 -175.98360 6.99815 2.45810 -174.97337 767.86562
|
|
4275.0000 -183.82479 -177.85332 5.97147 2.36747 -176.57090 693.46799
|
|
4280.0000 -181.67150 -176.09221 5.57929 2.33058 -177.22108 670.79176
|
|
4285.0000 -182.90662 -176.16808 6.73854 2.41231 -175.78058 734.00878
|
|
4290.0000 -182.11465 -175.67354 6.44111 2.39155 -176.14656 714.84419
|
|
4295.0000 -181.96257 -175.35845 6.60412 2.43252 -175.42437 718.05184
|
|
4300.0000 -182.42130 -175.05794 7.36336 2.46106 -174.92133 752.40140
|
|
4305.0000 -182.86962 -175.07019 7.79942 2.44914 -175.13130 770.06343
|
|
4310.0000 -182.22019 -175.64010 6.58009 2.43173 -175.43833 722.03078
|
|
4315.0000 -182.94995 -175.56693 7.38302 2.39601 -176.06791 691.86373
|
|
4320.0000 -180.88406 -175.13507 5.74899 2.44467 -175.21018 734.74040
|
|
4325.0000 -183.19236 -176.77095 6.42141 2.45526 -175.02357 715.65412
|
|
4330.0000 -181.86475 -175.67210 6.19265 2.40076 -175.98410 680.12802
|
|
4335.0000 -183.41871 -176.76367 6.65504 2.41276 -175.77264 717.54745
|
|
4340.0000 -182.80089 -175.34352 7.45736 2.40330 -175.93928 706.89650
|
|
4345.0000 -181.61791 -174.79669 6.82122 2.44609 -175.18517 738.94804
|
|
4350.0000 -181.97107 -174.78136 7.18971 2.47767 -174.62846 734.09828
|
|
4355.0000 -182.55067 -175.62694 6.92373 2.46202 -174.90428 727.89716
|
|
4360.0000 -184.35591 -177.50558 6.85033 2.40036 -175.99119 699.11971
|
|
4365.0000 -182.81448 -176.47354 6.34094 2.32944 -177.24123 641.58627
|
|
4370.0000 -182.52657 -175.16728 7.35929 2.39074 -176.16066 689.85932
|
|
4375.0000 -181.46679 -174.56063 6.90616 2.49864 -174.25883 785.38421
|
|
4380.0000 -181.80540 -174.05614 7.74926 2.49703 -174.28734 778.31588
|
|
4385.0000 -182.17827 -175.74458 6.43369 2.45144 -175.09077 739.22634
|
|
4390.0000 -182.28646 -175.40922 6.87724 2.43943 -175.30254 726.19170
|
|
4395.0000 -181.97099 -174.80472 7.16627 2.46687 -174.81883 738.98917
|
|
4400.0000 -182.24889 -176.36597 5.88292 2.45808 -174.97373 734.26624
|
|
4405.0000 -183.12733 -176.78044 6.34689 2.33905 -177.07179 653.80924
|
|
4410.0000 -182.82799 -176.20024 6.62775 2.33918 -177.06951 666.62681
|
|
4415.0000 -183.61134 -176.87730 6.73404 2.35507 -176.78942 666.85177
|
|
4420.0000 -183.12840 -177.05069 6.07771 2.36711 -176.57721 680.47461
|
|
4425.0000 -182.74162 -177.05069 5.69093 2.34842 -176.90660 683.22030
|
|
4430.0000 -181.94396 -174.60955 7.33441 2.39590 -176.06972 697.30190
|
|
4435.0000 -181.26176 -174.43384 6.82792 2.46599 -174.83442 736.53166
|
|
4440.0000 -181.99483 -174.89974 7.09509 2.46585 -174.83685 753.00895
|
|
4445.0000 -181.93032 -176.24907 5.68126 2.40499 -175.90954 710.19724
|
|
4450.0000 -183.37232 -176.57032 6.80200 2.35638 -176.76638 682.85771
|
|
4455.0000 -182.21231 -175.15943 7.05288 2.40120 -175.97646 715.71196
|
|
4460.0000 -182.39878 -176.39706 6.00172 2.39775 -176.03715 704.90306
|
|
4465.0000 -181.96601 -175.05819 6.90783 2.41185 -175.78865 696.40271
|
|
4470.0000 -182.12037 -175.29904 6.82132 2.47179 -174.73222 752.16151
|
|
4475.0000 -182.26458 -175.12085 7.14373 2.45653 -175.00119 742.85036
|
|
4480.0000 -182.51871 -174.77171 7.74700 2.45328 -175.05833 738.96404
|
|
4485.0000 -181.88956 -173.69820 8.19135 2.52469 -173.79973 785.38991
|
|
4490.0000 -182.02120 -174.93941 7.08179 2.46694 -174.81758 721.25754
|
|
4495.0000 -181.72672 -174.73260 6.99412 2.42619 -175.53592 728.84337
|
|
4500.0000 -182.04246 -174.22944 7.81302 2.49016 -174.40838 770.43257
|
|
FREEZING PROCESS: loop number 19 T-loop= 695.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 695.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.14578 -1.72091 -2.25016
|
|
force_rgl> df(natom) 1.92672 -1.55530 -1.99192
|
|
4505.0000 -180.84003 -174.02251 6.81753 2.49626 -174.30093 745.72285
|
|
4510.0000 -181.64567 -175.11389 6.53178 2.48301 -174.53431 739.23045
|
|
4515.0000 -183.44887 -176.73875 6.71012 2.37258 -176.48085 697.46337
|
|
4520.0000 -183.56256 -177.21038 6.35219 2.30577 -177.65843 649.34445
|
|
4525.0000 -183.16468 -177.29072 5.87397 2.30908 -177.60009 652.46480
|
|
4530.0000 -184.73631 -178.44907 6.28724 2.29378 -177.86977 628.37147
|
|
4535.0000 -183.71268 -177.54339 6.16929 2.27425 -178.21405 634.76664
|
|
4540.0000 -183.98978 -176.65465 7.33513 2.35481 -176.79404 672.10116
|
|
4545.0000 -182.94821 -175.70847 7.23974 2.38697 -176.22720 688.92691
|
|
4550.0000 -182.20378 -176.29017 5.91360 2.40827 -175.85168 697.08215
|
|
4555.0000 -183.13687 -176.69110 6.44577 2.38636 -176.23802 715.30746
|
|
4560.0000 -182.58114 -175.97120 6.60994 2.35736 -176.74914 676.02547
|
|
4565.0000 -183.36472 -176.88202 6.48270 2.37774 -176.38983 688.53385
|
|
4570.0000 -183.35436 -175.81570 7.53866 2.37792 -176.38677 687.38195
|
|
4575.0000 -182.16752 -175.93983 6.22769 2.41767 -175.68600 718.02615
|
|
4580.0000 -181.59292 -174.95216 6.64076 2.46196 -174.90542 747.45603
|
|
4585.0000 -182.57001 -175.96487 6.60514 2.43326 -175.41124 729.27059
|
|
4590.0000 -182.05137 -175.63172 6.41965 2.40647 -175.88341 693.70221
|
|
4595.0000 -184.38551 -177.31596 7.06954 2.41789 -175.68229 721.97351
|
|
4600.0000 -183.21539 -176.51892 6.69646 2.33902 -177.07238 651.48948
|
|
4605.0000 -183.90884 -176.86031 7.04853 2.34897 -176.89692 678.02801
|
|
4610.0000 -183.20564 -175.37673 7.82891 2.38072 -176.33738 720.53584
|
|
4615.0000 -183.29872 -175.76027 7.53844 2.38295 -176.29805 719.55809
|
|
4620.0000 -183.33030 -175.68241 7.64788 2.37781 -176.38859 690.16972
|
|
4625.0000 -183.51856 -176.65190 6.86666 2.38340 -176.29011 708.18227
|
|
4630.0000 -183.99171 -176.98303 7.00868 2.37200 -176.49112 688.33929
|
|
4635.0000 -182.99154 -176.38823 6.60330 2.34938 -176.88968 669.75140
|
|
4640.0000 -182.93909 -176.14074 6.79835 2.42562 -175.54596 732.19234
|
|
4645.0000 -183.34759 -176.12670 7.22089 2.36332 -176.64400 679.52052
|
|
4650.0000 -180.72479 -174.26682 6.45798 2.47588 -174.66010 745.00767
|
|
4655.0000 -181.62547 -175.77502 5.85045 2.43227 -175.42874 723.99354
|
|
4660.0000 -182.87688 -175.53078 7.34610 2.41861 -175.66948 723.67626
|
|
4665.0000 -180.88125 -173.89325 6.98800 2.49677 -174.29193 765.05679
|
|
4670.0000 -181.28761 -173.29348 7.99414 2.54611 -173.42211 797.74406
|
|
4675.0000 -181.51978 -174.45201 7.06777 2.46069 -174.92772 724.28926
|
|
4680.0000 -180.98961 -173.57153 7.41808 2.52821 -173.73768 808.46119
|
|
4685.0000 -182.74657 -174.26854 8.47803 2.53708 -173.58142 796.70845
|
|
4690.0000 -182.16909 -174.59050 7.57859 2.50042 -174.22757 774.30461
|
|
4695.0000 -180.73015 -173.38885 7.34130 2.50231 -174.19422 774.74130
|
|
4700.0000 -182.07766 -174.89209 7.18556 2.50438 -174.15780 771.24926
|
|
4705.0000 -182.71281 -175.74467 6.96814 2.43588 -175.36517 730.94305
|
|
4710.0000 -182.67639 -175.86245 6.81393 2.44291 -175.24121 733.16141
|
|
4715.0000 -182.85698 -177.05283 5.80415 2.35921 -176.71658 675.43996
|
|
4720.0000 -182.56378 -176.26736 6.29643 2.35978 -176.70652 680.40442
|
|
4725.0000 -182.83731 -175.68093 7.15638 2.39630 -176.06277 686.45707
|
|
4730.0000 -181.58635 -175.54244 6.04391 2.45152 -175.08948 739.50512
|
|
4735.0000 -182.21740 -175.03770 7.17969 2.42326 -175.58763 714.70041
|
|
4740.0000 -182.89138 -176.09968 6.79170 2.39072 -176.16109 695.89962
|
|
4745.0000 -183.10888 -177.67396 5.43491 2.38492 -176.26341 692.33813
|
|
4750.0000 -182.83380 -176.66236 6.17144 2.33486 -177.14576 656.01087
|
|
FREEZING PROCESS: loop number 20 T-loop= 670.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 670.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.09522 -0.84216 -0.38206
|
|
force_rgl> df(natom) 0.79626 1.88863 0.16996
|
|
4755.0000 -184.27930 -176.80911 7.47019 2.37665 -176.40912 678.21764
|
|
4760.0000 -183.04306 -177.06225 5.98081 2.36582 -176.60007 694.65802
|
|
4765.0000 -181.28757 -175.21235 6.07521 2.33968 -177.06078 632.83183
|
|
4770.0000 -182.77332 -176.82537 5.94794 2.40871 -175.84394 696.84020
|
|
4775.0000 -183.48002 -177.89661 5.58342 2.30480 -177.67551 622.04525
|
|
4780.0000 -182.43253 -176.25779 6.17474 2.31487 -177.49798 634.41392
|
|
4785.0000 -182.82896 -176.38343 6.44553 2.38017 -176.34706 706.23048
|
|
4790.0000 -183.18227 -176.92132 6.26095 2.35636 -176.76674 671.36809
|
|
4795.0000 -182.21256 -176.09823 6.11433 2.37500 -176.43820 693.96304
|
|
4800.0000 -184.36865 -177.70504 6.66361 2.34300 -177.00224 670.43221
|
|
4805.0000 -185.08964 -178.73348 6.35616 2.26385 -178.39738 611.54269
|
|
4810.0000 -184.16507 -177.03626 7.12882 2.26521 -178.37327 614.45499
|
|
4815.0000 -182.99014 -176.75728 6.23286 2.37636 -176.41424 684.60871
|
|
4820.0000 -183.16029 -177.99328 5.16702 2.35930 -176.71484 695.99796
|
|
4825.0000 -184.72478 -177.83124 6.89355 2.28766 -177.97759 650.38302
|
|
4830.0000 -183.90867 -176.90603 7.00265 2.34252 -177.01060 678.74740
|
|
4835.0000 -182.73837 -176.60171 6.13666 2.36089 -176.68695 682.93976
|
|
4840.0000 -183.84815 -177.67301 6.17514 2.30912 -177.59932 634.62083
|
|
4845.0000 -183.80200 -177.59426 6.20774 2.28203 -178.07683 618.09210
|
|
4850.0000 -183.11997 -177.92864 5.19134 2.32516 -177.31662 667.58090
|
|
4855.0000 -183.95133 -178.26318 5.68815 2.24882 -178.66223 576.45373
|
|
4860.0000 -182.33832 -175.94128 6.39704 2.37341 -176.46624 697.01240
|
|
4865.0000 -182.95738 -176.35374 6.60363 2.38883 -176.19450 698.18580
|
|
4870.0000 -183.71579 -177.76848 5.94731 2.34655 -176.93957 663.23472
|
|
4875.0000 -183.76171 -177.01899 6.74272 2.31217 -177.54566 634.96867
|
|
4880.0000 -183.23746 -177.55880 5.67866 2.34035 -177.04890 648.23446
|
|
4885.0000 -184.85179 -177.43018 7.42160 2.33176 -177.20031 669.57664
|
|
4890.0000 -183.24098 -175.91673 7.32426 2.35343 -176.81829 686.22829
|
|
4895.0000 -184.27395 -178.04978 6.22417 2.33182 -177.19925 676.75997
|
|
4900.0000 -183.82098 -178.36957 5.45141 2.31180 -177.55208 673.53962
|
|
4905.0000 -182.90684 -176.79642 6.11042 2.28518 -178.02137 644.75307
|
|
4910.0000 -185.10244 -178.21982 6.88262 2.30505 -177.67107 670.25690
|
|
4915.0000 -182.91198 -176.62099 6.29099 2.28389 -178.04409 639.76466
|
|
4920.0000 -183.64873 -177.89950 5.74924 2.30947 -177.59313 656.13973
|
|
4925.0000 -183.45873 -176.69979 6.75894 2.31034 -177.57782 643.93458
|
|
4930.0000 -183.53751 -177.83017 5.70734 2.34013 -177.05281 667.25915
|
|
4935.0000 -182.94664 -175.71037 7.23627 2.37026 -176.52181 699.02249
|
|
4940.0000 -183.84504 -177.48495 6.36009 2.41109 -175.80201 711.83340
|
|
4945.0000 -183.63113 -176.20195 7.42918 2.36056 -176.69279 671.63967
|
|
4950.0000 -183.37600 -176.42139 6.95461 2.36870 -176.54922 681.56002
|
|
4955.0000 -183.08338 -177.05869 6.02468 2.32427 -177.33233 662.40551
|
|
4960.0000 -183.17485 -176.63716 6.53769 2.34765 -176.92020 637.86992
|
|
4965.0000 -182.21379 -175.80417 6.40962 2.37604 -176.41986 684.24977
|
|
4970.0000 -182.97644 -176.47558 6.50085 2.39987 -175.99975 689.71195
|
|
4975.0000 -183.40763 -176.36393 7.04370 2.39104 -176.15541 688.20804
|
|
4980.0000 -183.62077 -177.22575 6.39502 2.35420 -176.80474 671.61080
|
|
4985.0000 -182.73206 -177.19132 5.54074 2.31621 -177.47438 646.55211
|
|
4990.0000 -184.54684 -178.85380 5.69304 2.33914 -177.07022 676.19538
|
|
4995.0000 -182.81352 -176.36101 6.45250 2.28125 -178.09063 614.20766
|
|
5000.0000 -182.99871 -176.52799 6.47072 2.35398 -176.80876 667.86327
|
|
FREEZING PROCESS: loop number 21 T-loop= 645.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 645.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.21858 1.33630 7.22382
|
|
force_rgl> df(natom) 0.44947 0.14267 -1.79114
|
|
5005.0000 -183.14014 -177.38216 5.75798 2.34496 -176.96772 655.74393
|
|
5010.0000 -182.64449 -175.82730 6.81719 2.35573 -176.77782 668.85904
|
|
5015.0000 -182.85532 -176.14052 6.71480 2.39301 -176.12081 692.10566
|
|
5020.0000 -183.27306 -176.39877 6.87429 2.40388 -175.92906 700.21788
|
|
5025.0000 -183.38349 -177.48174 5.90176 2.35199 -176.84376 671.47253
|
|
5030.0000 -182.58450 -175.58806 6.99644 2.36585 -176.59952 694.31709
|
|
5035.0000 -182.85452 -175.33196 7.52256 2.42692 -175.52303 720.27689
|
|
5040.0000 -182.73681 -175.76670 6.97011 2.40223 -175.95827 695.81699
|
|
5045.0000 -183.08169 -177.10964 5.97206 2.41113 -175.80137 691.99386
|
|
5050.0000 -182.63956 -175.76380 6.87576 2.36029 -176.69752 655.07114
|
|
5055.0000 -182.67030 -176.10807 6.56223 2.38962 -176.18043 686.70955
|
|
5060.0000 -183.76984 -177.47041 6.29943 2.35812 -176.73575 670.50868
|
|
5065.0000 -183.62326 -177.62743 5.99583 2.29367 -177.87171 626.86682
|
|
5070.0000 -182.94647 -177.13015 5.81632 2.30399 -177.68981 653.46400
|
|
5075.0000 -183.87668 -177.33799 6.53869 2.32787 -177.26886 657.12634
|
|
5080.0000 -185.08846 -178.30103 6.78743 2.31042 -177.57656 649.00271
|
|
5085.0000 -184.95514 -178.38777 6.56737 2.27719 -178.16227 634.88493
|
|
5090.0000 -183.57213 -176.70935 6.86279 2.31905 -177.42432 646.41030
|
|
5095.0000 -183.54666 -177.66103 5.88563 2.29558 -177.83810 643.28028
|
|
5100.0000 -182.01680 -176.72891 5.28789 2.32874 -177.25364 660.91857
|
|
5105.0000 -181.77588 -176.08073 5.69515 2.40089 -175.98178 709.65900
|
|
5110.0000 -183.12628 -177.09513 6.03115 2.36459 -176.62175 679.83704
|
|
5115.0000 -182.45694 -176.40080 6.05614 2.36770 -176.56694 676.57450
|
|
5120.0000 -184.95720 -179.58078 5.37641 2.31693 -177.46166 643.00364
|
|
5125.0000 -183.88944 -177.70712 6.18233 2.25920 -178.47935 609.57340
|
|
5130.0000 -184.18439 -177.25830 6.92609 2.30743 -177.62925 653.32489
|
|
5135.0000 -184.01375 -178.54340 5.47035 2.28383 -178.04509 636.96224
|
|
5140.0000 -183.83655 -176.55979 7.27676 2.30998 -177.58426 643.09374
|
|
5145.0000 -182.39709 -175.73431 6.66278 2.34528 -176.96206 672.08113
|
|
5150.0000 -184.14004 -176.84442 7.29562 2.38706 -176.22566 684.50293
|
|
5155.0000 -183.24436 -177.18859 6.05577 2.33650 -177.11687 653.58977
|
|
5160.0000 -184.57821 -178.02116 6.55705 2.30264 -177.71358 623.16720
|
|
5165.0000 -185.23858 -179.21320 6.02539 2.27421 -178.21479 614.35332
|
|
5170.0000 -184.07152 -177.45155 6.61996 2.28321 -178.05616 625.28631
|
|
5175.0000 -183.68745 -177.64965 6.03781 2.30556 -177.66215 632.25623
|
|
5180.0000 -183.16716 -176.46447 6.70269 2.34739 -176.92475 672.81799
|
|
5185.0000 -183.60940 -177.07017 6.53924 2.31222 -177.54477 646.15463
|
|
5190.0000 -182.95624 -177.30795 5.64829 2.31706 -177.45945 634.29711
|
|
5195.0000 -184.83116 -178.97243 5.85873 2.29876 -177.78197 639.32440
|
|
5200.0000 -184.96000 -179.58701 5.37299 2.26209 -178.42833 637.83469
|
|
5205.0000 -184.36828 -178.75273 5.61555 2.22359 -179.10695 573.34077
|
|
5210.0000 -184.40552 -177.60606 6.79946 2.28067 -178.10087 625.57886
|
|
5215.0000 -183.83783 -176.71969 7.11814 2.34608 -176.94789 690.84432
|
|
5220.0000 -183.41918 -176.96514 6.45404 2.35038 -176.87205 695.73393
|
|
5225.0000 -184.30089 -178.30227 5.99862 2.29633 -177.82477 635.82868
|
|
5230.0000 -182.73963 -176.04418 6.69545 2.35994 -176.70356 662.66707
|
|
5235.0000 -184.09279 -177.80853 6.28427 2.35481 -176.79412 665.56714
|
|
5240.0000 -183.01171 -176.88506 6.12665 2.36159 -176.67454 682.43817
|
|
5245.0000 -184.23451 -178.62821 5.60631 2.31354 -177.52148 640.18746
|
|
5250.0000 -184.70080 -178.77664 5.92416 2.24898 -178.65946 608.28631
|
|
FREEZING PROCESS: loop number 22 T-loop= 620.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 620.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.45272 1.11572 -0.31185
|
|
force_rgl> df(natom) 1.18401 1.82524 3.57919
|
|
5255.0000 -184.35235 -178.62133 5.73102 2.26291 -178.41390 596.02352
|
|
5260.0000 -184.35483 -179.20362 5.15121 2.24572 -178.71689 603.97728
|
|
5265.0000 -185.18551 -178.46664 6.71887 2.22664 -179.05313 584.13107
|
|
5270.0000 -183.85158 -177.78554 6.06604 2.27941 -178.12306 637.68125
|
|
5275.0000 -184.97352 -179.41527 5.55826 2.29285 -177.88624 624.74918
|
|
5280.0000 -184.52882 -178.37569 6.15313 2.23440 -178.91641 574.65617
|
|
5285.0000 -185.12968 -179.20751 5.92217 2.22945 -179.00374 599.91074
|
|
5290.0000 -183.37107 -178.91177 4.45930 2.25252 -178.59698 636.83931
|
|
5295.0000 -183.17080 -177.67099 5.49981 2.27615 -178.18052 624.46516
|
|
5300.0000 -183.24761 -176.47767 6.76994 2.33496 -177.14391 652.27010
|
|
5305.0000 -183.13313 -176.14576 6.98737 2.35404 -176.80769 672.62562
|
|
5310.0000 -183.99382 -176.70155 7.29227 2.37676 -176.40710 701.03549
|
|
5315.0000 -182.37759 -177.06553 5.31206 2.33553 -177.13386 664.20128
|
|
5320.0000 -185.18284 -179.09080 6.09204 2.25717 -178.51501 611.46164
|
|
5325.0000 -184.53254 -179.36835 5.16419 2.25110 -178.62200 590.52045
|
|
5330.0000 -184.30465 -179.21768 5.08697 2.22579 -179.06809 580.21904
|
|
5335.0000 -184.17661 -178.94620 5.23041 2.22683 -179.04977 565.87920
|
|
5340.0000 -185.55482 -179.54681 6.00802 2.23587 -178.89046 609.63243
|
|
5345.0000 -184.97825 -179.96656 5.01169 2.18460 -179.79417 583.65862
|
|
5350.0000 -186.05600 -180.78705 5.26895 2.13755 -180.62345 534.86694
|
|
5355.0000 -185.51432 -181.07476 4.43956 2.12958 -180.76388 511.26753
|
|
5360.0000 -185.67396 -180.23367 5.44029 2.15040 -180.39703 550.98914
|
|
5365.0000 -184.16975 -178.90001 5.26974 2.20430 -179.44695 563.16213
|
|
5370.0000 -184.86827 -177.97541 6.89286 2.28800 -177.97157 616.05944
|
|
5375.0000 -184.96537 -179.35603 5.60934 2.25008 -178.64006 602.77833
|
|
5380.0000 -183.87586 -178.39972 5.47614 2.24008 -178.81626 604.52345
|
|
5385.0000 -184.57084 -179.19809 5.37276 2.24414 -178.74481 602.24032
|
|
5390.0000 -184.66209 -178.39622 6.26588 2.24065 -178.80631 601.05421
|
|
5395.0000 -184.61856 -179.14657 5.47199 2.22190 -179.13677 569.91679
|
|
5400.0000 -185.49566 -180.66863 4.82703 2.19039 -179.69216 579.06298
|
|
5405.0000 -185.07575 -179.64508 5.43066 2.15945 -180.23751 569.03727
|
|
5410.0000 -185.31450 -178.78348 6.53102 2.22077 -179.15657 603.85688
|
|
5415.0000 -184.68939 -178.42541 6.26398 2.25544 -178.54549 639.83371
|
|
5420.0000 -185.24613 -179.06951 6.17662 2.22852 -179.02009 610.47769
|
|
5425.0000 -185.28717 -179.45807 5.82910 2.23962 -178.82443 610.38946
|
|
5430.0000 -185.41998 -180.84421 4.57576 2.17387 -179.98337 563.12634
|
|
5435.0000 -185.49758 -179.78406 5.71352 2.16456 -180.14734 579.68663
|
|
5440.0000 -185.93251 -180.59232 5.34020 2.18006 -179.87413 582.72946
|
|
5445.0000 -185.67658 -180.22373 5.45285 2.14459 -180.49934 548.78407
|
|
5450.0000 -183.91427 -178.26022 5.65405 2.22937 -179.00503 599.49969
|
|
5455.0000 -184.80790 -178.78207 6.02583 2.23719 -178.86718 598.46715
|
|
5460.0000 -183.32964 -177.36854 5.96111 2.27019 -178.28554 630.10211
|
|
5465.0000 -184.15264 -178.34851 5.80412 2.30861 -177.60829 611.54987
|
|
5470.0000 -183.98625 -178.76527 5.22098 2.23087 -178.97864 570.81249
|
|
5475.0000 -183.99467 -178.55957 5.43510 2.23026 -178.98932 559.78005
|
|
5480.0000 -185.11270 -179.49739 5.61531 2.19453 -179.61912 540.13253
|
|
5485.0000 -184.79640 -178.97700 5.81940 2.20810 -179.37989 582.27935
|
|
5490.0000 -185.42993 -178.98209 6.44784 2.24005 -178.81688 608.23457
|
|
5495.0000 -183.96555 -178.33022 5.63533 2.28791 -177.97322 664.82632
|
|
5500.0000 -186.06469 -179.85022 6.21447 2.20589 -179.41899 595.82596
|
|
FREEZING PROCESS: loop number 23 T-loop= 595.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 595.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.95057 -1.49751 0.66126
|
|
force_rgl> df(natom) 0.59872 -1.10706 -1.02855
|
|
5505.0000 -184.15036 -178.30769 5.84267 2.24712 -178.69220 622.50233
|
|
5510.0000 -183.62034 -178.40356 5.21679 2.27215 -178.25099 617.56303
|
|
5515.0000 -184.26694 -178.25464 6.01230 2.25488 -178.55538 617.53685
|
|
5520.0000 -185.10184 -178.51946 6.58237 2.28025 -178.10833 631.08299
|
|
5525.0000 -184.12760 -177.37277 6.75483 2.28632 -178.00117 619.28112
|
|
5530.0000 -183.63090 -177.88896 5.74195 2.31084 -177.56900 638.38092
|
|
5535.0000 -183.76980 -178.21300 5.55680 2.29767 -177.80123 652.03031
|
|
5540.0000 -184.86295 -180.08941 4.77353 2.25018 -178.63824 598.82016
|
|
5545.0000 -184.62854 -178.74066 5.88788 2.18902 -179.71631 567.22348
|
|
5550.0000 -184.66037 -179.04783 5.61255 2.23343 -178.93347 600.35499
|
|
5555.0000 -184.89276 -179.84295 5.04980 2.22683 -179.04991 614.33224
|
|
5560.0000 -185.36250 -180.38148 4.98102 2.19257 -179.65369 589.91014
|
|
5565.0000 -185.17434 -179.37364 5.80070 2.18556 -179.77730 573.22149
|
|
5570.0000 -184.69207 -179.80338 4.88869 2.19941 -179.53319 588.44389
|
|
5575.0000 -184.90108 -179.64519 5.25589 2.17323 -179.99465 559.77321
|
|
5580.0000 -183.65716 -177.87693 5.78023 2.24976 -178.64569 600.75011
|
|
5585.0000 -184.02834 -178.26195 5.76639 2.29625 -177.82629 624.54734
|
|
5590.0000 -184.44385 -178.24803 6.19582 2.26371 -178.39974 609.59704
|
|
5595.0000 -184.24640 -178.76051 5.48589 2.26575 -178.36377 610.49629
|
|
5600.0000 -184.00718 -178.04368 5.96350 2.23663 -178.87708 581.28634
|
|
5605.0000 -183.94562 -177.58069 6.36493 2.28699 -177.98949 628.59706
|
|
5610.0000 -183.99765 -178.98955 5.00810 2.26791 -178.32567 605.74834
|
|
5615.0000 -185.87629 -180.37018 5.50612 2.19799 -179.55820 569.73236
|
|
5620.0000 -184.94800 -178.90254 6.04546 2.20129 -179.49993 567.79581
|
|
5625.0000 -184.74583 -178.79335 5.95249 2.25218 -178.60307 594.36815
|
|
5630.0000 -183.63721 -178.22293 5.41428 2.26590 -178.36119 611.49892
|
|
5635.0000 -184.85983 -179.55844 5.30140 2.24767 -178.68242 604.41028
|
|
5640.0000 -185.10037 -179.03932 6.06105 2.21416 -179.27317 596.79036
|
|
5645.0000 -184.70330 -179.03483 5.66846 2.24589 -178.71387 612.89040
|
|
5650.0000 -184.15680 -178.27829 5.87851 2.26772 -178.32913 627.53742
|
|
5655.0000 -184.42968 -178.75480 5.67488 2.26260 -178.41940 622.28404
|
|
5660.0000 -184.11152 -178.24307 5.86845 2.28287 -178.06210 631.49004
|
|
5665.0000 -184.79732 -179.81486 4.98245 2.22436 -179.09331 599.31936
|
|
5670.0000 -185.36013 -180.58062 4.77951 2.18553 -179.77784 589.91104
|
|
5675.0000 -185.00194 -179.91236 5.08958 2.17437 -179.97445 566.68188
|
|
5680.0000 -185.91877 -181.01879 4.89998 2.16468 -180.14536 564.75964
|
|
5685.0000 -185.24533 -180.14638 5.09895 2.11964 -180.93914 536.34221
|
|
5690.0000 -184.51520 -178.61563 5.89957 2.21087 -179.33119 579.45948
|
|
5695.0000 -184.88738 -180.04183 4.84555 2.23861 -178.84220 595.95097
|
|
5700.0000 -185.95927 -180.30066 5.65860 2.15415 -180.33090 556.21872
|
|
5705.0000 -186.31349 -181.50592 4.80757 2.11563 -181.00982 531.41255
|
|
5710.0000 -185.16278 -179.35001 5.81278 2.17043 -180.04393 572.13648
|
|
5715.0000 -184.85573 -179.42509 5.43064 2.21823 -179.20140 586.86953
|
|
5720.0000 -185.02448 -179.65098 5.37350 2.19917 -179.53742 573.09496
|
|
5725.0000 -184.24618 -179.14867 5.09751 2.20140 -179.49803 569.56460
|
|
5730.0000 -184.54263 -179.54962 4.99300 2.20888 -179.36628 586.66452
|
|
5735.0000 -185.27497 -179.20718 6.06778 2.20590 -179.41880 563.33051
|
|
5740.0000 -185.01793 -179.26664 5.75130 2.21568 -179.24643 554.11942
|
|
5745.0000 -185.77387 -179.97798 5.79589 2.19408 -179.62715 577.08713
|
|
5750.0000 -185.73074 -179.90457 5.82617 2.17294 -179.99974 564.86427
|
|
FREEZING PROCESS: loop number 24 T-loop= 570.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 570.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.91539 -0.62337 -1.63914
|
|
force_rgl> df(natom) 0.16140 -1.84183 -0.88907
|
|
5755.0000 -186.73544 -180.76501 5.97043 2.16636 -180.11560 573.05708
|
|
5760.0000 -186.52957 -181.57152 4.95806 2.12270 -180.88516 527.97825
|
|
5765.0000 -186.29156 -180.89924 5.39232 2.08221 -181.59893 526.26823
|
|
5770.0000 -186.37354 -179.69083 6.68271 2.14244 -180.53720 579.95979
|
|
5775.0000 -184.36004 -178.90920 5.45084 2.23675 -178.87502 617.90612
|
|
5780.0000 -185.32395 -179.13307 6.19088 2.21828 -179.20060 599.79402
|
|
5785.0000 -183.89567 -179.07220 4.82347 2.26504 -178.37636 636.85140
|
|
5790.0000 -184.52399 -179.21388 5.31010 2.21189 -179.31317 604.17905
|
|
5795.0000 -185.69684 -180.12098 5.57586 2.22056 -179.16040 635.69195
|
|
5800.0000 -186.82054 -180.66121 6.15932 2.16565 -180.12826 588.35701
|
|
5805.0000 -186.47020 -181.09248 5.37773 2.14641 -180.46726 595.91692
|
|
5810.0000 -186.56724 -180.77235 5.79489 2.11038 -181.10246 558.91638
|
|
5815.0000 -186.85815 -181.17445 5.68370 2.13028 -180.75168 590.87588
|
|
5820.0000 -186.70689 -182.20853 4.49835 2.07117 -181.79358 534.26280
|
|
5825.0000 -186.35240 -180.94929 5.40311 2.06613 -181.88227 533.45034
|
|
5830.0000 -186.11596 -180.26863 5.84733 2.15891 -180.24694 605.02915
|
|
5835.0000 -187.64170 -182.02868 5.61302 2.09871 -181.30812 562.44750
|
|
5840.0000 -185.86286 -180.90726 4.95560 2.08950 -181.47044 550.52196
|
|
5845.0000 -186.07067 -181.04662 5.02405 2.11895 -180.95124 555.84182
|
|
5850.0000 -186.08577 -180.97055 5.11522 2.11073 -181.09627 545.68364
|
|
5855.0000 -186.52631 -180.75049 5.77581 2.12637 -180.82051 546.39572
|
|
5860.0000 -186.18067 -180.24159 5.93908 2.12125 -180.91073 555.49020
|
|
5865.0000 -185.38547 -179.54589 5.83957 2.21903 -179.18732 628.05785
|
|
5870.0000 -184.31054 -178.57908 5.73146 2.23725 -178.86623 582.36192
|
|
5875.0000 -184.58128 -178.65239 5.92889 2.25108 -178.62236 582.78982
|
|
5880.0000 -185.44314 -179.44217 6.00097 2.22216 -179.13212 586.69178
|
|
5885.0000 -184.60552 -178.58400 6.02152 2.20392 -179.45363 574.68887
|
|
5890.0000 -184.52380 -178.13782 6.38598 2.28658 -177.99662 613.76988
|
|
5895.0000 -185.09068 -180.08269 5.00799 2.24034 -178.81170 598.21253
|
|
5900.0000 -184.27778 -178.90153 5.37626 2.22032 -179.16460 588.19327
|
|
5905.0000 -185.27765 -178.85300 6.42466 2.21664 -179.22937 592.71376
|
|
5910.0000 -185.05409 -179.32557 5.72852 2.20768 -179.38731 582.04071
|
|
5915.0000 -185.25974 -180.40830 4.85143 2.18845 -179.72627 572.34852
|
|
5920.0000 -186.25308 -181.80835 4.44474 2.12148 -180.90675 542.75349
|
|
5925.0000 -185.92116 -181.40978 4.51139 2.08776 -181.50109 500.22861
|
|
5930.0000 -184.56773 -179.86557 4.70217 2.14306 -180.52643 547.42663
|
|
5935.0000 -184.84841 -179.69721 5.15120 2.18419 -179.80133 575.74993
|
|
5940.0000 -184.88650 -179.58961 5.29689 2.20823 -179.37770 584.78306
|
|
5945.0000 -185.54385 -181.16154 4.38231 2.15284 -180.35391 536.89750
|
|
5950.0000 -185.66939 -180.89261 4.77678 2.15186 -180.37133 534.33826
|
|
5955.0000 -185.40571 -179.69278 5.71293 2.14532 -180.48655 554.55348
|
|
5960.0000 -184.70075 -179.46223 5.23852 2.20769 -179.38718 573.53814
|
|
5965.0000 -183.74286 -177.67246 6.07041 2.24605 -178.71106 620.78183
|
|
5970.0000 -185.18835 -178.66465 6.52369 2.27600 -178.18312 613.56748
|
|
5975.0000 -184.98606 -180.23997 4.74609 2.19506 -179.60979 584.14082
|
|
5980.0000 -185.48847 -180.12336 5.36510 2.18267 -179.82828 557.26399
|
|
5985.0000 -184.93977 -179.81302 5.12675 2.18857 -179.72428 573.93893
|
|
5990.0000 -185.48539 -180.83643 4.64896 2.18512 -179.78497 571.53511
|
|
5995.0000 -185.19564 -178.52565 6.66999 2.18569 -179.77497 564.53949
|
|
6000.0000 -185.51376 -179.93091 5.58284 2.23365 -178.92961 593.71792
|
|
FREEZING PROCESS: loop number 25 T-loop= 545.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 545.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.86625 4.59298 0.38080
|
|
force_rgl> df(natom) -0.43521 -1.90388 1.93262
|
|
6005.0000 -185.97711 -179.85761 6.11950 2.17545 -179.95550 565.68465
|
|
6010.0000 -186.40683 -181.58214 4.82469 2.11370 -181.04383 542.43818
|
|
6015.0000 -185.46244 -180.89997 4.56248 2.09685 -181.34080 536.46919
|
|
6020.0000 -185.31613 -181.16173 4.15440 2.14000 -180.58034 525.55190
|
|
6025.0000 -185.61337 -180.38813 5.22524 2.15833 -180.25724 556.10180
|
|
6030.0000 -185.98926 -181.20698 4.78228 2.11432 -181.03291 513.06171
|
|
6035.0000 -185.01598 -180.19371 4.82227 2.15113 -180.38420 551.42796
|
|
6040.0000 -185.11709 -180.11725 4.99984 2.16388 -180.15938 549.43445
|
|
6045.0000 -184.46198 -179.82173 4.64025 2.17639 -179.93887 569.88598
|
|
6050.0000 -184.43194 -179.24464 5.18729 2.20141 -179.49789 582.80983
|
|
6055.0000 -185.13137 -179.97489 5.15647 2.18847 -179.72598 575.54126
|
|
6060.0000 -186.37627 -180.58416 5.79211 2.15500 -180.31598 557.74341
|
|
6065.0000 -184.67616 -179.61321 5.06295 2.15214 -180.36637 545.17892
|
|
6070.0000 -184.81596 -179.89271 4.92324 2.19996 -179.52349 545.19651
|
|
6075.0000 -187.05676 -181.97814 5.07862 2.09961 -181.29226 512.38678
|
|
6080.0000 -187.34367 -181.78799 5.55567 2.09378 -181.39499 539.15092
|
|
6085.0000 -186.93258 -181.67215 5.26043 2.04894 -182.18541 506.46256
|
|
6090.0000 -185.51286 -181.06982 4.44304 2.06618 -181.88144 521.35304
|
|
6095.0000 -186.07561 -181.18060 4.89501 2.11655 -180.99368 551.70207
|
|
6100.0000 -187.51810 -182.66716 4.85094 2.06054 -181.98081 505.30043
|
|
6105.0000 -186.44009 -180.99453 5.44556 2.04795 -182.20282 512.45097
|
|
6110.0000 -186.98065 -181.07340 5.90725 2.12246 -180.88945 571.84781
|
|
6115.0000 -186.27903 -180.74098 5.53805 2.13364 -180.69241 569.17175
|
|
6120.0000 -186.36509 -180.29863 6.06645 2.12580 -180.83060 568.49180
|
|
6125.0000 -185.77302 -181.38484 4.38818 2.08422 -181.56340 509.41859
|
|
6130.0000 -186.44623 -180.97649 5.46974 2.09959 -181.29255 524.02479
|
|
6135.0000 -187.11533 -182.19058 4.92475 2.08641 -181.52486 519.12417
|
|
6140.0000 -187.42515 -182.23549 5.18966 2.05314 -182.11128 499.66889
|
|
6145.0000 -186.35586 -181.15674 5.19912 2.07601 -181.70812 534.65798
|
|
6150.0000 -187.73382 -182.45219 5.28163 2.05449 -182.08752 529.70261
|
|
6155.0000 -187.54216 -182.24272 5.29944 2.03624 -182.40922 519.46770
|
|
6160.0000 -186.88670 -182.13853 4.74817 2.02179 -182.66388 506.76438
|
|
6165.0000 -187.76920 -182.91656 4.85264 2.02251 -182.65114 508.40960
|
|
6170.0000 -187.18597 -182.24079 4.94518 2.02783 -182.55749 514.00033
|
|
6175.0000 -187.36344 -182.25842 5.10502 2.03760 -182.38512 521.85227
|
|
6180.0000 -186.21837 -180.52106 5.69732 2.07386 -181.74611 544.03212
|
|
6185.0000 -187.14968 -181.67148 5.47820 2.12272 -180.88485 562.89985
|
|
6190.0000 -185.37974 -180.75279 4.62694 2.08737 -181.50798 542.20819
|
|
6195.0000 -186.47186 -181.83262 4.63924 2.10079 -181.27133 523.91166
|
|
6200.0000 -186.49623 -181.84006 4.65617 2.08233 -181.59678 523.95137
|
|
6205.0000 -184.85607 -179.42760 5.42847 2.14883 -180.42464 549.89332
|
|
6210.0000 -184.90246 -178.92959 5.97287 2.19103 -179.68088 554.01645
|
|
6215.0000 -184.46438 -178.42325 6.04113 2.22827 -179.02438 580.44340
|
|
6220.0000 -185.32704 -179.37039 5.95665 2.23816 -178.85013 580.28084
|
|
6225.0000 -185.38804 -180.09229 5.29574 2.18060 -179.86468 589.23952
|
|
6230.0000 -186.01896 -179.81079 6.20817 2.17419 -179.97770 590.51121
|
|
6235.0000 -186.15708 -180.02081 6.13627 2.16316 -180.17204 589.33117
|
|
6240.0000 -186.33989 -181.12134 5.21855 2.13443 -180.67847 560.41450
|
|
6245.0000 -186.67314 -181.40578 5.26737 2.11883 -180.95337 546.83747
|
|
6250.0000 -185.95069 -181.00239 4.94830 2.10863 -181.13320 540.97471
|
|
FREEZING PROCESS: loop number 26 T-loop= 520.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 520.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.22719 -1.63584 -0.69925
|
|
force_rgl> df(natom) -2.53736 -1.60792 -1.73604
|
|
6255.0000 -185.17375 -180.24584 4.92791 2.14886 -180.42416 558.91420
|
|
6260.0000 -186.20913 -181.12377 5.08535 2.13283 -180.70674 540.24660
|
|
6265.0000 -186.05014 -181.43610 4.61404 2.10265 -181.23871 515.92264
|
|
6270.0000 -185.40963 -179.50649 5.90314 2.14453 -180.50037 540.74430
|
|
6275.0000 -185.84549 -181.73942 4.10608 2.12739 -180.80253 527.10222
|
|
6280.0000 -186.06746 -181.77775 4.28971 2.07700 -181.69077 498.35191
|
|
6285.0000 -186.99158 -181.85857 5.13301 2.06448 -181.91141 509.39254
|
|
6290.0000 -186.25508 -181.71179 4.54329 2.07366 -181.74953 525.21673
|
|
6295.0000 -186.62376 -180.66329 5.96046 2.11160 -181.08094 561.34819
|
|
6300.0000 -186.00992 -180.63646 5.37346 2.11402 -181.03829 559.57766
|
|
6305.0000 -186.13908 -181.48285 4.65623 2.10122 -181.26377 542.29081
|
|
6310.0000 -185.50872 -180.56572 4.94300 2.12817 -180.78881 546.70275
|
|
6315.0000 -185.06486 -179.78821 5.27665 2.16111 -180.20827 571.15603
|
|
6320.0000 -185.75049 -180.91799 4.83250 2.17601 -179.94552 586.18039
|
|
6325.0000 -187.15892 -182.05556 5.10336 2.06364 -181.92620 515.06174
|
|
6330.0000 -186.61557 -181.51281 5.10276 2.09730 -181.33293 535.06178
|
|
6335.0000 -186.54749 -182.14255 4.40494 2.05863 -182.01451 498.02588
|
|
6340.0000 -186.71396 -180.51584 6.19813 2.08822 -181.49302 510.19804
|
|
6345.0000 -185.86097 -180.63634 5.22462 2.13611 -180.64886 555.78719
|
|
6350.0000 -186.37145 -182.33594 4.03550 2.09168 -181.43206 528.47836
|
|
6355.0000 -186.99263 -182.06825 4.92438 2.04211 -182.30573 469.40162
|
|
6360.0000 -186.28421 -181.53347 4.75074 2.03553 -182.42172 458.92720
|
|
6365.0000 -186.68288 -181.89510 4.78779 2.09437 -181.38460 520.74757
|
|
6370.0000 -187.03184 -181.46412 5.56771 2.06626 -181.88005 512.45164
|
|
6375.0000 -186.09200 -180.57311 5.51888 2.12126 -180.91053 547.87449
|
|
6380.0000 -186.13824 -181.09391 5.04433 2.11555 -181.01127 515.16312
|
|
6385.0000 -186.58180 -181.73613 4.84567 2.12108 -180.91373 509.33446
|
|
6390.0000 -185.50036 -180.79781 4.70255 2.09135 -181.43776 496.60305
|
|
6395.0000 -186.77111 -181.64251 5.12859 2.10341 -181.22519 515.22974
|
|
6400.0000 -186.06651 -180.88684 5.17967 2.08763 -181.50336 515.66788
|
|
6405.0000 -187.42434 -182.97160 4.45274 2.05165 -182.13757 498.86457
|
|
6410.0000 -186.94444 -182.23237 4.71208 2.04429 -182.26728 488.74895
|
|
6415.0000 -187.06260 -181.79173 5.27087 2.04763 -182.20845 495.94233
|
|
6420.0000 -186.85589 -181.25821 5.59768 2.06946 -181.82359 495.55068
|
|
6425.0000 -186.37436 -181.86477 4.50959 2.05566 -182.06692 486.06714
|
|
6430.0000 -186.69486 -182.08129 4.61356 2.08858 -181.48663 516.84003
|
|
6435.0000 -186.16087 -181.21906 4.94181 2.07759 -181.68029 489.21072
|
|
6440.0000 -185.67429 -181.09690 4.57740 2.13489 -180.67032 563.11294
|
|
6445.0000 -186.93048 -181.59137 5.33912 2.11891 -180.95198 542.54713
|
|
6450.0000 -186.29240 -181.53709 4.75531 2.09475 -181.37783 524.80679
|
|
6455.0000 -186.40979 -181.84701 4.56278 2.08467 -181.55554 527.70362
|
|
6460.0000 -187.06343 -181.46520 5.59824 2.10974 -181.11366 548.94635
|
|
6465.0000 -187.13961 -181.27312 5.86649 2.08445 -181.55938 529.79270
|
|
6470.0000 -187.01976 -181.73740 5.28236 2.08675 -181.51891 509.01791
|
|
6475.0000 -186.64159 -181.36143 5.28015 2.07286 -181.76378 513.47673
|
|
6480.0000 -186.11355 -181.03836 5.07519 2.09506 -181.37240 534.57693
|
|
6485.0000 -186.31840 -181.41930 4.89910 2.07563 -181.71492 516.94649
|
|
6490.0000 -187.35365 -182.16012 5.19353 2.05851 -182.01671 515.94439
|
|
6495.0000 -186.70213 -181.48001 5.22212 2.06687 -181.86935 518.64585
|
|
6500.0000 -186.68708 -181.07710 5.60998 2.06199 -181.95530 502.95375
|
|
FREEZING PROCESS: loop number 27 T-loop= 495.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 495.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.59906 3.44347 -1.48204
|
|
force_rgl> df(natom) 1.00691 -0.84811 -0.78819
|
|
6505.0000 -186.10357 -181.74692 4.35665 2.08535 -181.54363 522.45277
|
|
6510.0000 -186.54412 -181.62980 4.91431 2.09373 -181.39585 514.59490
|
|
6515.0000 -186.19286 -181.64774 4.54512 2.09987 -181.28765 522.58846
|
|
6520.0000 -187.21710 -181.87892 5.33818 2.09398 -181.39150 501.42165
|
|
6525.0000 -186.26997 -181.04825 5.22172 2.12948 -180.76567 539.36287
|
|
6530.0000 -186.04456 -181.38517 4.65939 2.13537 -180.66187 547.81174
|
|
6535.0000 -186.52219 -181.43280 5.08939 2.05614 -182.05838 498.57891
|
|
6540.0000 -186.53735 -182.13864 4.39870 2.07865 -181.66165 514.27905
|
|
6545.0000 -187.35283 -182.04171 5.31112 2.04867 -182.19005 489.72677
|
|
6550.0000 -187.25945 -181.40763 5.85182 2.07836 -181.66682 516.17264
|
|
6555.0000 -186.36562 -182.18725 4.17837 2.04484 -182.25767 501.70719
|
|
6560.0000 -186.85397 -182.35321 4.50076 2.01492 -182.78498 466.89234
|
|
6565.0000 -188.16216 -183.01227 5.14989 2.03579 -182.41715 499.64676
|
|
6570.0000 -187.33838 -182.96723 4.37115 2.00234 -183.00676 476.65602
|
|
6575.0000 -187.01236 -181.85478 5.15758 2.02042 -182.68802 491.02763
|
|
6580.0000 -185.43896 -180.79590 4.64306 2.09299 -181.40895 532.63880
|
|
6585.0000 -186.34702 -181.16538 5.18165 2.09152 -181.43487 512.73846
|
|
6590.0000 -186.94902 -181.76580 5.18322 2.08130 -181.61493 494.23254
|
|
6595.0000 -187.52185 -182.63600 4.88586 2.06790 -181.85117 507.10025
|
|
6600.0000 -187.65929 -182.36001 5.29927 2.05037 -182.16020 503.87851
|
|
6605.0000 -185.95542 -181.84601 4.10941 2.04103 -182.32479 493.41213
|
|
6610.0000 -186.79149 -181.46618 5.32531 2.07640 -181.70129 505.84439
|
|
6615.0000 -186.35075 -181.32453 5.02622 2.10754 -181.15247 537.34343
|
|
6620.0000 -187.37228 -182.21323 5.15905 2.08668 -181.52004 533.85470
|
|
6625.0000 -187.48530 -183.32642 4.15888 2.02380 -182.62850 487.22680
|
|
6630.0000 -186.84707 -181.44785 5.39922 2.05285 -182.11643 512.61846
|
|
6635.0000 -187.69704 -183.16342 4.53363 2.04359 -182.27966 503.81876
|
|
6640.0000 -188.02024 -184.06106 3.95919 1.97930 -183.41278 453.91342
|
|
6645.0000 -187.91723 -183.79226 4.12496 1.95647 -183.81522 432.74108
|
|
6650.0000 -187.31761 -182.82140 4.49622 1.98580 -183.29826 452.65939
|
|
6655.0000 -187.40927 -182.65451 4.75476 2.03864 -182.36688 494.70398
|
|
6660.0000 -188.28370 -183.04282 5.24088 1.99813 -183.08088 469.58810
|
|
6665.0000 -187.97504 -182.89694 5.07811 2.03163 -182.49038 510.05564
|
|
6670.0000 -186.07988 -181.08288 4.99700 2.07794 -181.67409 524.69632
|
|
6675.0000 -186.54791 -181.71456 4.83335 2.07280 -181.76483 530.12969
|
|
6680.0000 -187.67589 -182.43190 5.24399 2.02202 -182.65980 496.87481
|
|
6685.0000 -188.23919 -183.64465 4.59454 2.00615 -182.93961 478.45403
|
|
6690.0000 -187.55268 -182.53994 5.01274 2.00361 -182.98430 489.20597
|
|
6695.0000 -187.46607 -183.72066 3.74541 2.00310 -182.99333 486.67222
|
|
6700.0000 -186.82315 -182.55921 4.26394 2.00346 -182.98687 482.00614
|
|
6705.0000 -187.62350 -183.44950 4.17401 2.02153 -182.66846 494.88939
|
|
6710.0000 -188.02976 -183.77186 4.25789 1.95588 -183.82559 450.43902
|
|
6715.0000 -188.03818 -182.43570 5.60248 2.02213 -182.65790 501.28457
|
|
6720.0000 -187.91441 -183.53061 4.38380 2.00449 -182.96874 487.24318
|
|
6725.0000 -188.38269 -183.16333 5.21936 1.99968 -183.05354 479.94093
|
|
6730.0000 -188.64434 -183.04190 5.60244 2.03095 -182.50239 503.06151
|
|
6735.0000 -187.55412 -183.79213 3.76198 1.96572 -183.65211 463.84612
|
|
6740.0000 -187.52863 -182.81672 4.71190 1.99336 -183.16502 473.30134
|
|
6745.0000 -186.50663 -182.32841 4.17823 2.00670 -182.92977 482.87842
|
|
6750.0000 -187.52513 -182.45476 5.07038 2.04997 -182.16714 520.98517
|
|
FREEZING PROCESS: loop number 28 T-loop= 470.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 470.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.21658 -1.35348 0.89182
|
|
force_rgl> df(natom) -0.92245 -0.92078 1.30288
|
|
6755.0000 -188.19760 -183.17010 5.02750 2.02330 -182.63730 490.13926
|
|
6760.0000 -187.97722 -183.34578 4.63144 2.00846 -182.89881 478.14621
|
|
6765.0000 -188.07884 -183.04799 5.03085 1.99622 -183.11453 473.13543
|
|
6770.0000 -188.46881 -184.23170 4.23711 1.95019 -183.92587 443.00531
|
|
6775.0000 -187.91363 -183.25170 4.66193 1.93906 -184.12209 438.74983
|
|
6780.0000 -187.71730 -183.63987 4.07743 1.97631 -183.46542 471.27764
|
|
6785.0000 -188.01591 -183.97711 4.03880 1.94761 -183.97142 433.34572
|
|
6790.0000 -188.50101 -184.01308 4.48793 1.93710 -184.15654 435.97028
|
|
6795.0000 -188.48882 -184.03675 4.45207 1.93711 -184.15650 437.00112
|
|
6800.0000 -187.92856 -183.37182 4.55674 1.95055 -183.91952 445.76634
|
|
6805.0000 -187.72372 -182.58128 5.14245 2.00634 -182.93626 497.11330
|
|
6810.0000 -187.58355 -182.31216 5.27140 2.04639 -182.23026 534.59900
|
|
6815.0000 -187.09598 -182.33462 4.76136 2.04077 -182.32926 519.43332
|
|
6820.0000 -186.47575 -181.52086 4.95489 2.05659 -182.05043 538.13657
|
|
6825.0000 -187.32672 -182.00939 5.31733 2.05784 -182.02846 533.12825
|
|
6830.0000 -186.87904 -182.08408 4.79496 2.05071 -182.15412 524.82545
|
|
6835.0000 -186.51865 -181.72615 4.79250 2.06407 -181.91858 503.63315
|
|
6840.0000 -187.92531 -183.65350 4.27180 2.03673 -182.40050 472.94307
|
|
6845.0000 -187.91214 -183.48129 4.43086 1.98665 -183.28325 449.17034
|
|
6850.0000 -187.75131 -183.53078 4.22054 1.98340 -183.34059 451.42954
|
|
6855.0000 -187.39142 -182.81744 4.57398 1.97901 -183.41798 449.01024
|
|
6860.0000 -187.30032 -183.07610 4.22422 1.96111 -183.73340 436.49269
|
|
6865.0000 -188.09835 -183.39801 4.70034 1.97449 -183.49767 444.94701
|
|
6870.0000 -187.20841 -183.09518 4.11323 1.98806 -183.25848 451.84546
|
|
6875.0000 -187.20001 -182.56767 4.63235 2.02341 -182.63524 486.85209
|
|
6880.0000 -186.48480 -181.88921 4.59559 2.05112 -182.14691 497.37264
|
|
6885.0000 -186.41867 -181.94940 4.46928 2.04913 -182.18200 494.69715
|
|
6890.0000 -186.30012 -182.24686 4.05327 2.02382 -182.62810 463.03176
|
|
6895.0000 -187.37113 -182.69981 4.67132 2.03825 -182.37378 476.21431
|
|
6900.0000 -187.59400 -183.23492 4.35908 1.99980 -183.05151 451.97120
|
|
6905.0000 -186.93848 -183.01886 3.91962 1.97947 -183.40987 445.48500
|
|
6910.0000 -187.89081 -183.34152 4.54929 1.96534 -183.65879 434.63993
|
|
6915.0000 -187.39840 -182.67515 4.72326 2.00537 -182.95333 467.16689
|
|
6920.0000 -186.63993 -181.70169 4.93825 2.03898 -182.36087 486.87441
|
|
6925.0000 -187.23793 -182.51397 4.72396 2.07640 -181.70123 505.38735
|
|
6930.0000 -187.48875 -182.90903 4.57972 2.03445 -182.44068 469.71610
|
|
6935.0000 -186.98150 -182.72355 4.25796 2.00634 -182.93619 451.19354
|
|
6940.0000 -186.98120 -182.27355 4.70765 2.02825 -182.55007 449.51309
|
|
6945.0000 -186.21390 -181.02609 5.18781 2.08816 -181.49410 507.90239
|
|
6950.0000 -186.87077 -181.83261 5.03815 2.09203 -181.42586 511.69972
|
|
6955.0000 -187.86941 -182.83550 5.03391 2.03401 -182.44852 476.94902
|
|
6960.0000 -187.40752 -182.82083 4.58669 2.01294 -182.81995 462.55780
|
|
6965.0000 -186.87128 -181.37312 5.49816 2.05911 -182.00601 503.85840
|
|
6970.0000 -186.38291 -180.93476 5.44815 2.10999 -181.10924 516.81310
|
|
6975.0000 -186.38011 -181.26611 5.11399 2.10051 -181.27626 501.77160
|
|
6980.0000 -186.26665 -181.79056 4.47609 2.10606 -181.17846 501.41357
|
|
6985.0000 -186.09606 -181.56480 4.53125 2.07002 -181.81384 475.84818
|
|
6990.0000 -187.25988 -182.08979 5.17009 2.05209 -182.12976 460.74122
|
|
6995.0000 -186.84650 -182.31022 4.53629 2.04619 -182.23376 460.68884
|
|
7000.0000 -187.91468 -183.82133 4.09335 1.99749 -183.09213 442.92279
|
|
FREEZING PROCESS: loop number 29 T-loop= 445.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 445.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.20445 -0.74500 -0.80342
|
|
force_rgl> df(natom) -1.41986 -1.99078 -0.73375
|
|
7005.0000 -187.46147 -183.45995 4.00151 1.94137 -184.08133 413.97257
|
|
7010.0000 -187.20421 -183.24141 3.96280 2.00103 -183.02973 472.92849
|
|
7015.0000 -188.13708 -184.43763 3.69945 1.97346 -183.51579 451.38773
|
|
7020.0000 -188.36771 -183.94478 4.42294 1.92848 -184.30860 409.42580
|
|
7025.0000 -188.39467 -184.15712 4.23755 1.94522 -184.01346 418.23384
|
|
7030.0000 -189.94197 -186.02025 3.92172 1.87440 -185.26169 410.05289
|
|
7035.0000 -189.43008 -185.03031 4.39977 1.88472 -185.07995 422.65169
|
|
7040.0000 -188.72382 -184.47225 4.25157 1.91932 -184.47005 456.91339
|
|
7045.0000 -189.00451 -184.85329 4.15122 1.90113 -184.79062 440.16768
|
|
7050.0000 -189.47169 -184.97817 4.49352 1.90173 -184.78007 437.90079
|
|
7055.0000 -189.44485 -184.94039 4.50446 1.89999 -184.81077 443.58371
|
|
7060.0000 -189.09998 -184.50765 4.59233 1.90485 -184.72508 443.74316
|
|
7065.0000 -189.43298 -185.13928 4.29370 1.90293 -184.75889 450.25603
|
|
7070.0000 -189.89341 -185.71221 4.18120 1.85380 -185.62494 401.80330
|
|
7075.0000 -189.53407 -185.04751 4.48656 1.86442 -185.43773 411.13915
|
|
7080.0000 -188.84343 -185.11325 3.73018 1.86603 -185.40931 415.15434
|
|
7085.0000 -188.83337 -184.74008 4.09329 1.87612 -185.23154 419.50292
|
|
7090.0000 -188.29526 -183.60100 4.69426 1.93701 -184.15821 461.68132
|
|
7095.0000 -188.95448 -184.59696 4.35752 1.94129 -184.08276 472.57290
|
|
7100.0000 -188.30440 -184.01815 4.28625 1.94472 -184.02228 477.15094
|
|
7105.0000 -189.03395 -184.52181 4.51214 1.93210 -184.24479 465.18848
|
|
7110.0000 -188.37314 -184.13535 4.23780 1.93832 -184.13507 472.10623
|
|
7115.0000 -189.17178 -185.33315 3.83863 1.90237 -184.76884 437.29541
|
|
7120.0000 -188.49196 -184.10770 4.38425 1.90097 -184.79351 443.13003
|
|
7125.0000 -188.44184 -184.02533 4.41651 1.96488 -183.66706 491.37218
|
|
7130.0000 -189.17320 -184.53374 4.63946 1.89986 -184.81296 442.63400
|
|
7135.0000 -189.26369 -185.34320 3.92049 1.89787 -184.84807 432.95455
|
|
7140.0000 -189.05785 -184.67928 4.37857 1.87843 -185.19068 425.38360
|
|
7145.0000 -189.03869 -184.83353 4.20516 1.89823 -184.84166 436.57106
|
|
7150.0000 -189.28965 -184.83707 4.45258 1.87901 -185.18048 424.43711
|
|
7155.0000 -189.04000 -184.81883 4.22117 1.89496 -184.89945 437.27954
|
|
7160.0000 -188.71649 -185.14692 3.56957 1.88496 -185.07573 426.30476
|
|
7165.0000 -189.05985 -185.28991 3.76994 1.87548 -185.24269 421.56657
|
|
7170.0000 -189.19007 -184.92051 4.26956 1.88294 -185.11119 428.12707
|
|
7175.0000 -189.47089 -184.98727 4.48361 1.91338 -184.57478 452.52893
|
|
7180.0000 -188.86661 -185.04418 3.82242 1.89326 -184.92934 431.95392
|
|
7185.0000 -189.11513 -184.73733 4.37780 1.90445 -184.73208 444.54008
|
|
7190.0000 -189.19378 -185.36817 3.82561 1.87518 -185.24806 419.61003
|
|
7195.0000 -189.57292 -185.64467 3.92825 1.85950 -185.52436 405.57578
|
|
7200.0000 -189.76546 -185.82357 3.94188 1.83707 -185.91978 381.32561
|
|
7205.0000 -189.14543 -185.15948 3.98595 1.87362 -185.27545 419.22495
|
|
7210.0000 -189.56789 -185.30801 4.25987 1.85612 -185.58394 400.05004
|
|
7215.0000 -188.59553 -184.41204 4.18348 1.89547 -184.89041 436.54003
|
|
7220.0000 -189.84498 -185.52840 4.31658 1.88427 -185.08779 427.52498
|
|
7225.0000 -189.62582 -185.64935 3.97647 1.85908 -185.53181 406.21610
|
|
7230.0000 -188.22679 -184.36642 3.86037 1.90621 -184.70104 441.79400
|
|
7235.0000 -188.24011 -184.00571 4.23440 1.91436 -184.55736 449.02081
|
|
7240.0000 -188.00732 -183.73632 4.27100 1.93444 -184.20343 471.14482
|
|
7245.0000 -188.77441 -185.05561 3.71880 1.94456 -184.02514 479.02381
|
|
7250.0000 -189.36791 -184.34209 5.02582 1.91767 -184.49903 454.54221
|
|
FREEZING PROCESS: loop number 30 T-loop= 420.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 420.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.98544 0.40939 1.58320
|
|
force_rgl> df(natom) 0.81661 -2.89867 0.53851
|
|
7255.0000 -189.14268 -184.43248 4.71019 1.89968 -184.81626 443.23184
|
|
7260.0000 -189.18143 -184.30976 4.87166 1.92976 -184.28604 471.18506
|
|
7265.0000 -189.08974 -185.27427 3.81547 1.91629 -184.52346 443.47420
|
|
7270.0000 -189.15173 -185.10849 4.04324 1.89181 -184.95486 430.80848
|
|
7275.0000 -189.73766 -186.40984 3.32782 1.81821 -186.25210 369.11555
|
|
7280.0000 -189.55079 -185.90958 3.64122 1.81144 -186.37150 367.02660
|
|
7285.0000 -188.97658 -185.23450 3.74208 1.87471 -185.25636 419.39393
|
|
7290.0000 -189.74363 -186.27257 3.47105 1.85646 -185.57798 405.03383
|
|
7295.0000 -189.42214 -185.76512 3.65702 1.81895 -186.23919 371.19435
|
|
7300.0000 -189.38302 -185.84322 3.53980 1.85272 -185.64391 400.50838
|
|
7305.0000 -188.81871 -185.18358 3.63513 1.86019 -185.51218 408.11516
|
|
7310.0000 -189.30328 -184.87699 4.42629 1.86769 -185.38001 409.13424
|
|
7315.0000 -190.07705 -185.42137 4.65567 1.86557 -185.41746 419.40145
|
|
7320.0000 -189.61454 -185.51193 4.10260 1.86892 -185.35839 409.62288
|
|
7325.0000 -189.10271 -184.84961 4.25310 1.89041 -184.97966 429.83151
|
|
7330.0000 -189.08159 -185.26588 3.81571 1.89278 -184.93776 430.77671
|
|
7335.0000 -189.05358 -184.85258 4.20100 1.88755 -185.02999 424.57058
|
|
7340.0000 -188.31393 -184.20135 4.11258 1.89555 -184.88894 429.96230
|
|
7345.0000 -189.08583 -184.61461 4.47122 1.90825 -184.66505 448.04356
|
|
7350.0000 -189.35173 -184.55908 4.79265 1.90468 -184.72808 442.82251
|
|
7355.0000 -188.82354 -184.73919 4.08436 1.88795 -185.02297 430.52145
|
|
7360.0000 -188.79694 -184.97643 3.82050 1.90444 -184.73223 440.89818
|
|
7365.0000 -189.05566 -185.00188 4.05378 1.89253 -184.94221 437.23814
|
|
7370.0000 -188.19596 -184.24422 3.95174 1.91108 -184.61517 441.90874
|
|
7375.0000 -189.45386 -185.08670 4.36716 1.89285 -184.93662 431.11838
|
|
7380.0000 -189.24741 -185.38339 3.86402 1.87726 -185.21130 418.89674
|
|
7385.0000 -189.11867 -185.00957 4.10910 1.88061 -185.15232 425.98542
|
|
7390.0000 -188.99197 -184.58062 4.41135 1.88652 -185.04817 432.07806
|
|
7395.0000 -188.69657 -185.12237 3.57420 1.90086 -184.79532 441.84219
|
|
7400.0000 -188.67168 -184.89844 3.77324 1.87244 -185.29626 418.76725
|
|
7405.0000 -189.25645 -185.25015 4.00629 1.90716 -184.68428 444.04514
|
|
7410.0000 -188.76988 -184.67949 4.09039 1.90599 -184.70488 443.69201
|
|
7415.0000 -188.55766 -183.99654 4.56112 1.94111 -184.08602 473.36692
|
|
7420.0000 -189.24033 -184.82910 4.41123 1.92568 -184.35797 460.88304
|
|
7425.0000 -188.99149 -184.76089 4.23060 1.90630 -184.69958 444.50352
|
|
7430.0000 -189.10660 -185.33090 3.77570 1.86944 -185.34924 414.64491
|
|
7435.0000 -189.28855 -185.24491 4.04364 1.87652 -185.22443 423.81430
|
|
7440.0000 -189.25034 -185.83189 3.41845 1.85771 -185.55588 402.87032
|
|
7445.0000 -189.33138 -185.70145 3.62994 1.85816 -185.54796 404.77535
|
|
7450.0000 -189.40569 -185.21220 4.19348 1.84601 -185.76217 396.64841
|
|
7455.0000 -188.25302 -184.44505 3.80797 1.87110 -185.31996 418.16416
|
|
7460.0000 -188.68790 -184.93490 3.75299 1.89556 -184.88884 433.41440
|
|
7465.0000 -189.31063 -185.31664 3.99398 1.87651 -185.22460 416.87506
|
|
7470.0000 -190.51716 -187.19506 3.32210 1.84076 -185.85480 390.01971
|
|
7475.0000 -190.04885 -185.99004 4.05881 1.80364 -186.50900 358.93645
|
|
7480.0000 -189.67632 -185.30438 4.37193 1.87080 -185.32514 418.52954
|
|
7485.0000 -189.38870 -185.37553 4.01317 1.87229 -185.29900 415.06763
|
|
7490.0000 -189.96608 -186.68017 3.28591 1.84911 -185.70758 396.10616
|
|
7495.0000 -190.00454 -186.13220 3.87234 1.82302 -186.16746 379.81385
|
|
7500.0000 -189.37560 -185.64672 3.72888 1.84668 -185.75032 396.95303
|
|
FREEZING PROCESS: loop number 31 T-loop= 395.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 395.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.27618 2.24401 0.90913
|
|
force_rgl> df(natom) -0.91717 -0.75293 -0.36766
|
|
7505.0000 -189.77785 -185.97749 3.80036 1.84137 -185.84392 389.54808
|
|
7510.0000 -188.88887 -185.87201 3.01686 1.83850 -185.89447 387.74557
|
|
7515.0000 -189.40155 -185.40325 3.99830 1.84727 -185.73991 399.90827
|
|
7520.0000 -189.86027 -185.80176 4.05851 1.86071 -185.50300 410.17873
|
|
7525.0000 -189.54981 -185.94439 3.60541 1.84486 -185.78241 395.83568
|
|
7530.0000 -189.17703 -185.42134 3.75569 1.82442 -186.14280 379.47508
|
|
7535.0000 -188.97294 -184.84167 4.13127 1.90600 -184.70482 444.19325
|
|
7540.0000 -189.45527 -185.18988 4.26539 1.88018 -185.15986 419.05971
|
|
7545.0000 -189.28287 -185.30268 3.98019 1.85291 -185.64047 399.35537
|
|
7550.0000 -188.52766 -185.22182 3.30584 1.85844 -185.54309 405.34094
|
|
7555.0000 -189.72406 -185.50792 4.21614 1.85895 -185.53406 408.51263
|
|
7560.0000 -189.92825 -186.24734 3.68091 1.82636 -186.10856 371.29261
|
|
7565.0000 -189.65664 -186.37836 3.27828 1.80070 -186.56089 360.17104
|
|
7570.0000 -189.57271 -185.94827 3.62444 1.84650 -185.75348 399.08119
|
|
7575.0000 -189.18177 -185.58105 3.60072 1.84146 -185.84243 389.85887
|
|
7580.0000 -188.88091 -184.58154 4.29936 1.88700 -185.03974 424.08490
|
|
7585.0000 -189.17811 -185.99125 3.18685 1.86288 -185.46478 408.98531
|
|
7590.0000 -188.99611 -185.81719 3.17892 1.83596 -185.93929 386.98686
|
|
7595.0000 -189.78176 -186.00314 3.77862 1.86431 -185.43964 409.82123
|
|
7600.0000 -190.01790 -185.92662 4.09129 1.83158 -186.01649 385.28815
|
|
7605.0000 -188.93726 -184.81083 4.12643 1.86077 -185.50198 407.86200
|
|
7610.0000 -189.44044 -184.72128 4.71916 1.92008 -184.45668 457.02527
|
|
7615.0000 -189.89121 -186.35070 3.54051 1.85538 -185.59696 406.03247
|
|
7620.0000 -189.21932 -185.04005 4.17927 1.84443 -185.78996 394.85638
|
|
7625.0000 -188.69404 -184.34611 4.34793 1.89695 -184.86434 441.05194
|
|
7630.0000 -189.17687 -185.23884 3.93803 1.89623 -184.87693 438.91007
|
|
7635.0000 -189.33430 -185.46449 3.86981 1.86257 -185.47026 408.27820
|
|
7640.0000 -189.93510 -186.14994 3.78516 1.84162 -185.83953 390.26986
|
|
7645.0000 -189.93102 -185.59680 4.33422 1.82439 -186.14320 377.60060
|
|
7650.0000 -190.12193 -186.77044 3.35149 1.82436 -186.14382 378.58120
|
|
7655.0000 -189.81362 -185.76915 4.04446 1.80257 -186.52791 358.95181
|
|
7660.0000 -188.68904 -184.82978 3.85926 1.86360 -185.45215 406.80973
|
|
7665.0000 -189.61414 -185.52147 4.09266 1.86143 -185.49046 405.77827
|
|
7670.0000 -189.71727 -185.55290 4.16437 1.85159 -185.66383 401.84550
|
|
7675.0000 -189.66703 -186.01171 3.65532 1.87506 -185.25019 415.47068
|
|
7680.0000 -189.88610 -186.25159 3.63451 1.82920 -186.05850 381.32655
|
|
7685.0000 -189.65327 -186.12047 3.53280 1.82632 -186.10923 379.43034
|
|
7690.0000 -189.73875 -185.86348 3.87526 1.84310 -185.81342 396.21960
|
|
7695.0000 -189.27378 -185.67569 3.59809 1.84935 -185.70335 403.32490
|
|
7700.0000 -190.05443 -186.27252 3.78191 1.87429 -185.26367 419.03920
|
|
7705.0000 -189.19645 -185.19688 3.99957 1.85543 -185.59607 402.12332
|
|
7710.0000 -189.06431 -185.14916 3.91515 1.87329 -185.28128 413.07887
|
|
7715.0000 -188.69892 -184.71933 3.97959 1.90700 -184.68723 442.26397
|
|
7720.0000 -189.16732 -185.14556 4.02175 1.89598 -184.88137 437.78323
|
|
7725.0000 -190.21741 -186.62093 3.59648 1.82065 -186.20921 375.31194
|
|
7730.0000 -190.47561 -186.97834 3.49728 1.78335 -186.86656 341.73662
|
|
7735.0000 -190.01766 -186.77651 3.24115 1.77993 -186.92693 337.71276
|
|
7740.0000 -189.96246 -186.09062 3.87183 1.82970 -186.04972 382.97546
|
|
7745.0000 -189.85230 -186.44342 3.40888 1.80364 -186.50890 358.56576
|
|
7750.0000 -190.49570 -186.44211 4.05360 1.82041 -186.21346 371.61531
|
|
FREEZING PROCESS: loop number 32 T-loop= 370.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 370.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.40816 0.62191 2.64595
|
|
force_rgl> df(natom) -0.87595 0.27708 2.87336
|
|
7755.0000 -189.62022 -186.19689 3.42334 1.81056 -186.38702 366.82764
|
|
7760.0000 -190.14734 -187.03146 3.11588 1.80661 -186.45660 366.18477
|
|
7765.0000 -190.05290 -186.46089 3.59201 1.78630 -186.81457 347.38800
|
|
7770.0000 -189.86609 -186.48910 3.37700 1.81281 -186.34735 368.33680
|
|
7775.0000 -189.47416 -185.55027 3.92389 1.82538 -186.12586 378.22482
|
|
7780.0000 -189.52921 -185.89425 3.63496 1.84280 -185.81882 391.94963
|
|
7785.0000 -189.50614 -185.82099 3.68515 1.84727 -185.73998 394.18611
|
|
7790.0000 -190.24290 -186.86091 3.38200 1.80266 -186.52628 358.99340
|
|
7795.0000 -189.56537 -185.63733 3.92803 1.81861 -186.24505 373.03809
|
|
7800.0000 -189.55918 -186.15879 3.40039 1.83749 -185.91236 386.74859
|
|
7805.0000 -190.10182 -186.85579 3.24603 1.80670 -186.45502 363.58469
|
|
7810.0000 -189.99550 -186.88642 3.10908 1.78051 -186.91666 338.02596
|
|
7815.0000 -189.69350 -186.46050 3.23300 1.82148 -186.19446 373.73451
|
|
7820.0000 -190.24138 -186.73844 3.50294 1.80283 -186.52331 360.97061
|
|
7825.0000 -190.16029 -187.21635 2.94394 1.79447 -186.67061 350.94760
|
|
7830.0000 -189.69010 -186.23199 3.45811 1.78491 -186.83920 342.03110
|
|
7835.0000 -190.34174 -186.87476 3.46698 1.80774 -186.43671 362.24548
|
|
7840.0000 -190.32471 -186.79758 3.52713 1.81016 -186.39405 365.67592
|
|
7845.0000 -190.48786 -186.96850 3.51936 1.78838 -186.77800 346.44445
|
|
7850.0000 -190.34701 -186.68811 3.65889 1.78105 -186.90720 342.38886
|
|
7855.0000 -189.96099 -186.84923 3.11177 1.79615 -186.64107 355.67810
|
|
7860.0000 -190.22413 -186.65734 3.56679 1.79375 -186.68328 350.57844
|
|
7865.0000 -190.34601 -186.66056 3.68546 1.80650 -186.45851 362.57905
|
|
7870.0000 -189.82873 -186.37352 3.45521 1.80607 -186.46619 361.88957
|
|
7875.0000 -190.05113 -186.46620 3.58493 1.83801 -185.90319 387.04591
|
|
7880.0000 -189.91359 -186.13911 3.77448 1.80855 -186.42251 364.84440
|
|
7885.0000 -189.86843 -185.73239 4.13604 1.83381 -185.97718 385.27622
|
|
7890.0000 -189.62062 -186.25197 3.36865 1.83195 -186.01002 381.34603
|
|
7895.0000 -189.58708 -185.92507 3.66201 1.82287 -186.16996 377.71450
|
|
7900.0000 -189.53583 -186.22195 3.31388 1.82878 -186.06581 379.41527
|
|
7905.0000 -189.84062 -186.94593 2.89468 1.78281 -186.87617 341.68018
|
|
7910.0000 -189.95789 -186.47793 3.47996 1.78213 -186.88811 341.47629
|
|
7915.0000 -190.05428 -186.59535 3.45893 1.78855 -186.77505 345.60756
|
|
7920.0000 -190.16852 -187.33928 2.82924 1.80000 -186.57310 355.98813
|
|
7925.0000 -189.96746 -187.15811 2.80935 1.76433 -187.20185 326.04944
|
|
7930.0000 -189.98341 -186.41431 3.56911 1.78547 -186.82933 344.12182
|
|
7935.0000 -189.98120 -186.27163 3.70957 1.79298 -186.69684 348.88660
|
|
7940.0000 -189.98868 -186.40311 3.58557 1.80754 -186.44033 362.69104
|
|
7945.0000 -189.51233 -185.99827 3.51406 1.81753 -186.26411 371.15136
|
|
7950.0000 -189.97050 -186.97103 2.99947 1.79587 -186.64588 352.08902
|
|
7955.0000 -190.26649 -186.35312 3.91336 1.79515 -186.65870 351.27020
|
|
7960.0000 -189.88360 -186.35828 3.52532 1.82195 -186.18630 377.29131
|
|
7965.0000 -190.07583 -186.27817 3.79766 1.80202 -186.53758 355.28740
|
|
7970.0000 -189.63416 -185.69441 3.93975 1.83063 -186.03332 383.25592
|
|
7975.0000 -189.41248 -185.53673 3.87575 1.83175 -186.01357 383.41918
|
|
7980.0000 -189.22728 -185.81857 3.40872 1.85013 -185.68947 395.46533
|
|
7985.0000 -189.88506 -186.10954 3.77552 1.82832 -186.07402 379.24197
|
|
7990.0000 -190.23609 -186.63477 3.60132 1.84429 -185.79252 388.79758
|
|
7995.0000 -189.29814 -185.47699 3.82115 1.83243 -186.00150 382.63434
|
|
8000.0000 -190.16288 -186.22491 3.93797 1.85016 -185.68899 398.45345
|
|
FREEZING PROCESS: loop number 33 T-loop= 345.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 345.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.27583 0.05681 -1.95615
|
|
force_rgl> df(natom) 1.82825 1.26149 1.56199
|
|
8005.0000 -190.27660 -186.31491 3.96169 1.82987 -186.04664 381.64133
|
|
8010.0000 -190.16201 -187.00818 3.15383 1.79221 -186.71053 350.07086
|
|
8015.0000 -190.36452 -187.33801 3.02651 1.76629 -187.16727 329.65600
|
|
8020.0000 -190.19946 -187.18380 3.01566 1.76554 -187.18062 326.76354
|
|
8025.0000 -189.83725 -186.43911 3.39814 1.79940 -186.58370 358.93432
|
|
8030.0000 -189.88004 -186.33768 3.54236 1.81001 -186.39674 365.96060
|
|
8035.0000 -189.79707 -186.03661 3.76045 1.82591 -186.11644 377.96325
|
|
8040.0000 -190.43874 -186.11597 4.32277 1.80786 -186.43464 368.59909
|
|
8045.0000 -189.90820 -185.89943 4.00876 1.83132 -186.02112 385.26060
|
|
8050.0000 -190.37661 -186.39047 3.98615 1.82511 -186.13053 375.65814
|
|
8055.0000 -189.76672 -186.67290 3.09383 1.78612 -186.81783 346.46661
|
|
8060.0000 -190.21590 -186.44638 3.76952 1.79122 -186.72782 348.92609
|
|
8065.0000 -190.56701 -186.77651 3.79049 1.81319 -186.34074 364.89495
|
|
8070.0000 -190.06791 -186.68738 3.38053 1.78716 -186.79941 342.70028
|
|
8075.0000 -189.86239 -186.79286 3.06954 1.81032 -186.39129 363.23295
|
|
8080.0000 -190.55856 -187.42899 3.12956 1.75345 -187.39361 318.95642
|
|
8085.0000 -189.61733 -186.06535 3.55198 1.77934 -186.93734 338.18472
|
|
8090.0000 -190.22404 -186.44228 3.78176 1.81493 -186.31002 368.77059
|
|
8095.0000 -189.89417 -186.76815 3.12602 1.78946 -186.75892 348.78966
|
|
8100.0000 -190.24161 -186.94720 3.29441 1.78457 -186.84505 341.72720
|
|
8105.0000 -190.22511 -187.11851 3.10660 1.77813 -186.95861 337.77971
|
|
8110.0000 -189.75067 -187.14303 2.60764 1.74832 -187.48405 312.87478
|
|
8115.0000 -190.62277 -187.32199 3.30077 1.77552 -187.00461 335.30889
|
|
8120.0000 -190.03186 -186.90890 3.12296 1.76691 -187.15641 329.76426
|
|
8125.0000 -190.89060 -187.19226 3.69834 1.78311 -186.87089 344.70133
|
|
8130.0000 -189.94402 -187.04213 2.90189 1.77585 -186.99876 337.46771
|
|
8135.0000 -189.65735 -186.47079 3.18656 1.79739 -186.61915 355.07443
|
|
8140.0000 -190.18455 -187.28242 2.90213 1.78014 -186.92311 339.04494
|
|
8145.0000 -190.56816 -187.19365 3.37451 1.75248 -187.41076 314.53772
|
|
8150.0000 -189.72184 -186.47192 3.24992 1.78218 -186.88724 342.50544
|
|
8155.0000 -190.18682 -187.01168 3.17514 1.78516 -186.83473 343.17126
|
|
8160.0000 -190.80227 -187.93282 2.86945 1.77046 -187.09375 330.79632
|
|
8165.0000 -190.35308 -187.86244 2.49064 1.74394 -187.56123 308.06477
|
|
8170.0000 -190.60846 -187.51512 3.09334 1.75086 -187.43938 320.47420
|
|
8175.0000 -190.27714 -186.91014 3.36700 1.75904 -187.29504 323.14182
|
|
8180.0000 -190.12105 -186.83589 3.28516 1.78411 -186.85322 340.90809
|
|
8185.0000 -189.95129 -187.24232 2.70896 1.79502 -186.66084 352.34191
|
|
8190.0000 -190.19323 -187.18994 3.00329 1.76916 -187.11681 330.55379
|
|
8195.0000 -190.11206 -186.61850 3.49356 1.77486 -187.01626 335.44928
|
|
8200.0000 -190.21566 -186.66418 3.55149 1.81764 -186.26225 371.29801
|
|
8205.0000 -190.27348 -186.90834 3.36513 1.79048 -186.74092 349.90047
|
|
8210.0000 -190.51437 -186.93752 3.57685 1.76921 -187.11583 335.66020
|
|
8215.0000 -189.68123 -186.48453 3.19670 1.78542 -186.83019 346.36001
|
|
8220.0000 -190.10894 -186.58264 3.52630 1.79521 -186.65763 348.43666
|
|
8225.0000 -190.14338 -186.88505 3.25833 1.80454 -186.49307 359.90183
|
|
8230.0000 -190.41255 -187.41199 3.00056 1.76350 -187.21647 326.22363
|
|
8235.0000 -190.10230 -187.03805 3.06425 1.76235 -187.23673 324.88567
|
|
8240.0000 -190.23418 -186.86176 3.37241 1.80141 -186.54832 357.15060
|
|
8245.0000 -190.51627 -186.77212 3.74414 1.78578 -186.82383 342.87330
|
|
8250.0000 -190.62304 -187.47212 3.15093 1.78635 -186.81373 344.49524
|
|
FREEZING PROCESS: loop number 34 T-loop= 320.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 320.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.64555 -2.64577 1.77371
|
|
force_rgl> df(natom) -0.21728 -0.43279 0.94817
|
|
8255.0000 -190.21872 -187.05340 3.16532 1.75645 -187.34074 318.73878
|
|
8260.0000 -190.41509 -186.49181 3.92328 1.77990 -186.92750 340.78831
|
|
8265.0000 -190.19351 -186.73682 3.45669 1.79944 -186.58304 353.52756
|
|
8270.0000 -189.89591 -186.80330 3.09261 1.77946 -186.93520 335.77767
|
|
8275.0000 -190.54947 -187.39834 3.15113 1.75464 -187.37270 316.70095
|
|
8280.0000 -190.27650 -187.09671 3.17979 1.75055 -187.44470 315.64568
|
|
8285.0000 -190.06260 -187.26370 2.79890 1.76043 -187.27065 322.64071
|
|
8290.0000 -190.33992 -187.38379 2.95613 1.76398 -187.20809 323.42925
|
|
8295.0000 -190.94244 -187.97726 2.96518 1.73245 -187.76372 297.28868
|
|
8300.0000 -190.07263 -187.57691 2.49572 1.74236 -187.58903 307.51995
|
|
8305.0000 -190.51094 -187.09913 3.41181 1.77425 -187.02698 337.94615
|
|
8310.0000 -190.63313 -187.35077 3.28237 1.76083 -187.26359 321.96173
|
|
8315.0000 -190.65898 -187.87239 2.78660 1.73817 -187.66296 302.73615
|
|
8320.0000 -190.64140 -187.51861 3.12279 1.74646 -187.51685 309.31264
|
|
8325.0000 -190.37910 -187.64142 2.73768 1.72993 -187.80822 297.88463
|
|
8330.0000 -190.34396 -187.57001 2.77395 1.75279 -187.40524 315.16600
|
|
8335.0000 -189.94458 -186.80807 3.13651 1.75959 -187.28540 322.25431
|
|
8340.0000 -189.85731 -187.01533 2.84198 1.75488 -187.36847 316.38835
|
|
8345.0000 -189.99527 -186.74401 3.25126 1.77907 -186.94205 340.71755
|
|
8350.0000 -190.48349 -187.34736 3.13612 1.77341 -187.04181 334.57158
|
|
8355.0000 -190.25658 -187.06539 3.19119 1.76199 -187.24303 323.75311
|
|
8360.0000 -190.41646 -187.35953 3.05693 1.75800 -187.31335 320.71420
|
|
8365.0000 -190.25437 -186.87862 3.37575 1.77442 -187.02398 332.58581
|
|
8370.0000 -190.42251 -187.56384 2.85866 1.76060 -187.26756 323.51670
|
|
8375.0000 -190.52182 -187.40589 3.11593 1.76318 -187.22206 325.06324
|
|
8380.0000 -190.29215 -187.24378 3.04838 1.76477 -187.19416 324.48615
|
|
8385.0000 -190.72428 -187.56297 3.16131 1.76710 -187.15312 329.51269
|
|
8390.0000 -190.26555 -187.16649 3.09906 1.76542 -187.18267 327.33292
|
|
8395.0000 -190.38252 -187.73729 2.64523 1.76847 -187.12890 326.93974
|
|
8400.0000 -190.96617 -188.16847 2.79770 1.72146 -187.95744 289.61208
|
|
8405.0000 -190.70435 -187.79058 2.91377 1.72680 -187.86337 292.35791
|
|
8410.0000 -190.85448 -187.68263 3.17185 1.74430 -187.55496 308.03662
|
|
8415.0000 -190.45604 -188.00356 2.45248 1.72927 -187.81980 296.39664
|
|
8420.0000 -190.28990 -187.12460 3.16530 1.74644 -187.51726 310.51157
|
|
8425.0000 -190.42273 -187.00937 3.41336 1.77138 -187.07766 331.05214
|
|
8430.0000 -190.35149 -187.40273 2.94876 1.74434 -187.55418 309.68973
|
|
8435.0000 -190.52120 -187.96748 2.55372 1.74370 -187.56542 310.06454
|
|
8440.0000 -190.76750 -187.95902 2.80848 1.71539 -188.06454 285.94056
|
|
8445.0000 -190.39627 -186.99173 3.40454 1.75411 -187.38194 318.78690
|
|
8450.0000 -190.45623 -187.83315 2.62308 1.75023 -187.45042 315.51895
|
|
8455.0000 -190.72493 -187.90444 2.82049 1.72934 -187.81867 294.57721
|
|
8460.0000 -190.52366 -187.28900 3.23466 1.73899 -187.64851 303.69232
|
|
8465.0000 -190.65361 -187.60146 3.05215 1.76328 -187.22033 327.57221
|
|
8470.0000 -190.21983 -187.28055 2.93928 1.75193 -187.42035 314.95481
|
|
8475.0000 -190.31505 -186.92210 3.39295 1.76106 -187.25942 322.71087
|
|
8480.0000 -189.74097 -187.04760 2.69337 1.77985 -186.92839 339.34232
|
|
8485.0000 -190.39064 -187.49149 2.89914 1.75292 -187.40290 315.15643
|
|
8490.0000 -190.00363 -186.91031 3.09332 1.75345 -187.39367 318.54076
|
|
8495.0000 -190.31454 -186.92699 3.38755 1.76729 -187.14977 327.70788
|
|
8500.0000 -190.02494 -186.81211 3.21283 1.78361 -186.86196 339.25841
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 14 [min], 56.8899886 [s].
|
|
main_MD> Deallocating global variables
|