1869 lines
184 KiB
Plaintext
1869 lines
184 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_53.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 = 53 ntipo2 = 0
|
|
read_input> Finish reading input
|
|
main_MD> Allocating global variables
|
|
main_MD> Number of outputs that will be created: 1650
|
|
main_MD> Size of nv and nvoiz: 53 5300
|
|
main_MD> Size of nv and nvoiz: 53 5300
|
|
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 = 53
|
|
main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
|
|
main_MD> collvar_wanted = F
|
|
main_MD> INPUT AND POTENTIAL FILE READING IS DONE
|
|
main_MD> THERMALIZATION IS STARTING
|
|
init> -1.4940002230070979E-002 -3.0115491745969093E-002 -2.5081484578926450E-002 initial drift of cluster / NP1 for coalescence
|
|
init> 0.28680675883517637 0.29824306311865079 0.29923963897384653 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 3.6314128458628044E-003
|
|
preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
|
|
preparo> END t=0 TIME STEP
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.19545 -2.26061 -4.03883
|
|
force_rgl> df(natom) 1.33413 2.23307 2.16054
|
|
preparo> THERMALIZATION PROCESS AT 1142.2738894060869
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -113.69791974500903 7.0104186631402152 -120.70833840814925 6.5147993113020338E-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 33
|
|
FREEZING PROCESS: loop number 1 T-loop= 1119.0000000000000
|
|
main_MD> interactions number 1 at Temperature= 1119.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.52110 -0.48767 -0.80057
|
|
force_rgl> df(natom) 1.93516 -1.30115 1.61426
|
|
5.0000 -121.76644 -113.08403 8.68241 3.09157 -112.72886 1296.15108
|
|
10.0000 -123.19618 -115.12273 8.07345 2.97011 -114.44273 1220.39178
|
|
15.0000 -123.33792 -116.35162 6.98630 2.86987 -115.85707 1113.00246
|
|
20.0000 -122.55177 -115.19154 7.36023 2.91910 -115.16245 1170.81906
|
|
25.0000 -123.81963 -117.30394 6.51569 2.87294 -115.81371 1099.72612
|
|
30.0000 -123.69430 -116.03874 7.65557 2.79859 -116.86279 1066.25916
|
|
35.0000 -122.10883 -113.59597 8.51286 2.90048 -115.42521 1213.09414
|
|
40.0000 -123.90322 -113.80414 10.09908 3.02413 -113.68053 1263.99360
|
|
45.0000 -125.51914 -117.64163 7.87751 2.82703 -116.46153 1134.17949
|
|
50.0000 -124.54680 -116.31372 8.23309 2.78128 -117.10696 1124.28199
|
|
55.0000 -124.13134 -117.53404 6.59730 2.76192 -117.38021 1123.77960
|
|
60.0000 -124.79173 -116.67568 8.11606 2.84391 -116.22333 1110.90975
|
|
65.0000 -125.61599 -118.18430 7.43169 2.72160 -117.94912 1033.76751
|
|
70.0000 -124.07950 -116.84692 7.23258 2.82006 -116.55984 1133.51816
|
|
75.0000 -124.92661 -116.64677 8.27985 2.75020 -117.54556 1039.43316
|
|
80.0000 -123.30581 -117.00448 6.30133 2.83438 -116.35785 1143.95428
|
|
85.0000 -124.99429 -117.24166 7.75263 2.83228 -116.38738 1112.38953
|
|
90.0000 -124.67402 -118.31135 6.36267 2.75819 -117.43286 1067.95996
|
|
95.0000 -122.92537 -114.88386 8.04151 2.75891 -117.42264 1026.46719
|
|
100.0000 -123.78937 -116.35252 7.43684 2.84893 -116.15248 1115.78591
|
|
105.0000 -124.35715 -116.54659 7.81057 2.83323 -116.37401 1137.51833
|
|
110.0000 -124.13114 -116.80563 7.32551 2.83129 -116.40145 1091.31671
|
|
115.0000 -123.59780 -116.08090 7.51691 2.83479 -116.35207 1083.84029
|
|
120.0000 -124.13553 -118.01729 6.11824 2.77687 -117.16922 1060.89323
|
|
125.0000 -123.98500 -116.47304 7.51196 2.75957 -117.41331 1089.56914
|
|
130.0000 -124.67674 -117.40293 7.27380 2.77886 -117.14123 1062.10667
|
|
135.0000 -121.63712 -115.06574 6.57138 2.80413 -116.78458 1068.57237
|
|
140.0000 -121.55829 -112.75522 8.80306 2.98211 -114.27331 1158.38741
|
|
145.0000 -122.20453 -115.08666 7.11787 3.03923 -113.46740 1258.76368
|
|
150.0000 -121.74806 -113.89671 7.85134 2.94127 -114.84955 1193.68613
|
|
155.0000 -122.02157 -113.93277 8.08880 3.05661 -113.22225 1271.28812
|
|
160.0000 -124.00498 -115.55667 8.44831 2.92204 -115.12101 1186.46035
|
|
165.0000 -123.32135 -115.24878 8.07257 2.86900 -115.86932 1144.43855
|
|
170.0000 -124.58375 -116.05357 8.53018 2.86931 -115.86500 1134.37987
|
|
175.0000 -124.03579 -114.60874 9.42705 2.92053 -115.14227 1228.66639
|
|
180.0000 -122.77553 -114.55279 8.22273 2.96589 -114.50221 1219.03961
|
|
185.0000 -123.21472 -115.90042 7.31431 2.95931 -114.59505 1228.53513
|
|
190.0000 -124.04775 -117.27275 6.77500 2.77090 -117.25347 1093.23470
|
|
195.0000 -123.08459 -116.51887 6.56571 2.78801 -117.01205 1076.08458
|
|
200.0000 -122.19819 -114.94475 7.25344 2.86080 -115.98498 1155.77719
|
|
205.0000 -123.42680 -113.92517 9.50164 2.90233 -115.39906 1158.31219
|
|
210.0000 -123.23810 -115.16522 8.07288 2.92368 -115.09776 1184.75537
|
|
215.0000 -124.14233 -115.59501 8.54732 2.93001 -115.00846 1188.01374
|
|
220.0000 -121.84552 -113.88835 7.95716 2.90097 -115.41824 1196.55012
|
|
225.0000 -123.28188 -114.24342 9.03845 2.98505 -114.23188 1223.37260
|
|
230.0000 -124.42078 -115.40086 9.01993 2.93111 -114.99293 1204.52649
|
|
235.0000 -123.64804 -116.21873 7.42931 2.87342 -115.80700 1136.79700
|
|
240.0000 -124.95306 -117.78973 7.16333 2.74057 -117.68145 1026.84609
|
|
245.0000 -123.76288 -115.92587 7.83700 2.77483 -117.19806 1081.97160
|
|
250.0000 -123.86666 -116.04537 7.82129 2.90405 -115.37472 1200.79132
|
|
FREEZING PROCESS: loop number 2 T-loop= 1094.0000000000000
|
|
main_MD> interactions number 2 at Temperature= 1094.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.12996 2.98193 4.76512
|
|
force_rgl> df(natom) -0.58715 1.04355 -2.32619
|
|
255.0000 -124.98734 -118.38479 6.60255 2.73943 -117.69747 1061.65173
|
|
260.0000 -126.32540 -118.70586 7.61953 2.69494 -118.32522 1023.93681
|
|
265.0000 -125.00848 -119.79399 5.21449 2.61883 -119.39910 932.51675
|
|
270.0000 -123.76601 -115.42037 8.34564 2.76497 -117.33718 1047.47001
|
|
275.0000 -123.52767 -114.89905 8.62862 2.89165 -115.54967 1158.43058
|
|
280.0000 -123.37820 -114.26498 9.11321 2.96713 -114.48476 1187.10791
|
|
285.0000 -123.45849 -115.14390 8.31459 2.99952 -114.02776 1231.42035
|
|
290.0000 -122.80664 -116.50528 6.30136 2.85230 -116.10502 1106.33246
|
|
295.0000 -124.23988 -116.76362 7.47625 2.82560 -116.48162 1071.52022
|
|
300.0000 -125.15662 -118.84435 6.31226 2.81608 -116.61604 1104.70919
|
|
305.0000 -125.79767 -118.71515 7.08252 2.65934 -118.82753 967.93075
|
|
310.0000 -124.91996 -118.15653 6.76343 2.71918 -117.98326 1053.23773
|
|
315.0000 -121.54982 -115.20613 6.34368 2.75677 -117.45287 1096.49001
|
|
320.0000 -124.39043 -117.85552 6.53491 2.81900 -116.57484 1104.64383
|
|
325.0000 -125.15463 -117.34703 7.80760 2.70454 -118.18978 1028.54927
|
|
330.0000 -123.11383 -114.67177 8.44207 2.80416 -116.78421 1106.07432
|
|
335.0000 -122.46469 -115.49149 6.97320 2.96896 -114.45894 1197.45984
|
|
340.0000 -124.14590 -117.18417 6.96173 2.85026 -116.13372 1119.67001
|
|
345.0000 -122.25080 -115.22519 7.02561 2.82219 -116.52984 1092.34857
|
|
350.0000 -124.33794 -116.38969 7.94825 2.94171 -114.84336 1218.19344
|
|
355.0000 -122.12810 -113.71470 8.41340 2.95478 -114.65893 1158.43967
|
|
360.0000 -123.70803 -115.88399 7.82403 2.93208 -114.97930 1154.19097
|
|
365.0000 -121.99347 -114.55432 7.43915 2.90122 -115.41473 1146.75287
|
|
370.0000 -123.63066 -114.14027 9.49039 2.95505 -114.65520 1186.23095
|
|
375.0000 -123.83296 -117.44598 6.38698 2.85344 -116.08883 1123.58241
|
|
380.0000 -123.65694 -116.45917 7.19777 2.87563 -115.77581 1163.78056
|
|
385.0000 -126.24306 -119.21856 7.02451 2.74167 -117.66597 1029.37576
|
|
390.0000 -123.25191 -116.22689 7.02502 2.73433 -117.76954 1022.38736
|
|
395.0000 -124.10392 -117.29018 6.81374 2.77540 -117.19004 1037.45113
|
|
400.0000 -125.15813 -118.41871 6.73943 2.78424 -117.06529 1086.82684
|
|
405.0000 -125.29416 -116.87732 8.41684 2.78471 -117.05861 1086.58873
|
|
410.0000 -123.60224 -117.87676 5.72548 2.67956 -118.54223 1004.25745
|
|
415.0000 -125.06127 -117.01803 8.04324 2.83435 -116.35828 1091.89268
|
|
420.0000 -122.49203 -113.57646 8.91558 2.90799 -115.31914 1184.45692
|
|
425.0000 -124.39624 -117.57382 6.82242 2.82593 -116.47709 1086.91111
|
|
430.0000 -125.46258 -117.65327 7.80931 2.76096 -117.39366 1037.85488
|
|
435.0000 -125.55787 -117.62508 7.93279 2.71709 -118.01270 1006.47646
|
|
440.0000 -124.48406 -116.77273 7.71133 2.79535 -116.90853 1082.52484
|
|
445.0000 -125.36066 -118.62902 6.73165 2.72543 -117.89511 1044.46224
|
|
450.0000 -125.60318 -119.32528 6.27790 2.65687 -118.86247 984.61023
|
|
455.0000 -125.96178 -120.33245 5.62933 2.67048 -118.67034 1015.09296
|
|
460.0000 -125.66109 -118.86563 6.79546 2.62137 -119.36327 940.32531
|
|
465.0000 -124.84968 -117.50974 7.33994 2.70859 -118.13266 1025.05169
|
|
470.0000 -125.34269 -118.42030 6.92238 2.69942 -118.26201 997.03284
|
|
475.0000 -124.97377 -117.72572 7.24804 2.77533 -117.19094 1072.52596
|
|
480.0000 -125.30648 -117.61027 7.69621 2.74954 -117.55483 1062.94075
|
|
485.0000 -122.98498 -115.57625 7.40873 2.79444 -116.92129 1104.24996
|
|
490.0000 -125.20367 -118.07477 7.12890 2.82076 -116.55002 1107.02218
|
|
495.0000 -125.41904 -118.40900 7.01004 2.70506 -118.18243 992.20471
|
|
500.0000 -125.24312 -117.28236 7.96076 2.68673 -118.44114 1000.94989
|
|
FREEZING PROCESS: loop number 3 T-loop= 1069.0000000000000
|
|
main_MD> interactions number 3 at Temperature= 1069.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.34936 1.94724 0.95245
|
|
force_rgl> df(natom) -3.10330 0.57274 -2.69331
|
|
505.0000 -125.21625 -117.05640 8.15985 2.75743 -117.44358 1052.10484
|
|
510.0000 -125.60009 -118.37571 7.22438 2.74806 -117.57573 1067.71243
|
|
515.0000 -124.46168 -117.65560 6.80608 2.65305 -118.91628 973.25597
|
|
520.0000 -125.22120 -117.56187 7.65933 2.78043 -117.11896 1055.43178
|
|
525.0000 -124.86505 -116.73519 8.12986 2.80213 -116.81289 1070.46983
|
|
530.0000 -124.38598 -117.63659 6.74938 2.73706 -117.73095 1047.38514
|
|
535.0000 -123.67418 -117.07254 6.60164 2.75842 -117.42957 1030.03598
|
|
540.0000 -124.92753 -115.51636 9.41117 2.87988 -115.71585 1164.25669
|
|
545.0000 -123.30261 -116.24730 7.05532 2.93761 -114.90130 1216.18728
|
|
550.0000 -125.48558 -118.57462 6.91095 2.76528 -117.33273 1049.16727
|
|
555.0000 -124.37242 -117.06467 7.30776 2.73660 -117.73747 984.12252
|
|
560.0000 -122.78138 -115.98507 6.79631 2.87833 -115.73761 1143.07927
|
|
565.0000 -123.68278 -114.64674 9.03604 2.86746 -115.89102 1111.36541
|
|
570.0000 -126.17634 -119.19641 6.97993 2.72281 -117.93196 1036.40677
|
|
575.0000 -125.82148 -118.31531 7.50617 2.62835 -119.26476 959.19769
|
|
580.0000 -123.75921 -117.19253 6.56669 2.76832 -117.28983 1070.20758
|
|
585.0000 -124.68508 -116.91536 7.76972 2.83926 -116.28891 1107.36096
|
|
590.0000 -126.48325 -120.04470 6.43855 2.68208 -118.50676 1013.11997
|
|
595.0000 -124.70850 -116.16310 8.54540 2.75159 -117.52588 1053.05877
|
|
600.0000 -123.91629 -115.98736 7.92892 2.86136 -115.97708 1158.50861
|
|
605.0000 -123.12027 -115.27505 7.84522 2.85110 -116.12187 1154.67335
|
|
610.0000 -122.01249 -115.13536 6.87713 2.91782 -115.18045 1170.62803
|
|
615.0000 -123.77516 -116.75194 7.02322 2.86996 -115.85574 1113.28356
|
|
620.0000 -125.40280 -117.19010 8.21271 2.75004 -117.54781 1076.22307
|
|
625.0000 -123.61004 -116.23207 7.37797 2.83167 -116.39609 1080.71719
|
|
630.0000 -123.00059 -116.01931 6.98128 2.80049 -116.83602 1035.32205
|
|
635.0000 -123.09139 -115.68687 7.40452 2.86834 -115.87863 1131.93413
|
|
640.0000 -123.99682 -115.63948 8.35733 2.89194 -115.54558 1159.46864
|
|
645.0000 -124.06128 -116.66504 7.39623 2.87003 -115.85472 1122.30438
|
|
650.0000 -124.54272 -117.12462 7.41809 2.75921 -117.41836 1062.99269
|
|
655.0000 -124.56041 -116.80106 7.75934 2.76669 -117.31287 1062.35910
|
|
660.0000 -124.88614 -117.22631 7.65983 2.83152 -116.39813 1129.66928
|
|
665.0000 -125.38622 -118.87312 6.51310 2.78776 -117.01561 1086.98330
|
|
670.0000 -125.27580 -118.44818 6.82762 2.73770 -117.72198 1050.00376
|
|
675.0000 -124.60709 -117.07786 7.52924 2.74073 -117.67916 1046.04600
|
|
680.0000 -125.46181 -118.39194 7.06987 2.69729 -118.29204 996.91932
|
|
685.0000 -124.55544 -117.97815 6.57729 2.68752 -118.43000 1017.02627
|
|
690.0000 -123.20511 -116.89985 6.30525 2.76337 -117.35969 1064.87222
|
|
695.0000 -123.03056 -116.76410 6.26646 2.77325 -117.22036 1040.64050
|
|
700.0000 -123.45266 -115.73860 7.71407 2.89993 -115.43285 1154.36490
|
|
705.0000 -122.84295 -116.20149 6.64145 2.78451 -117.06146 1077.16604
|
|
710.0000 -123.08824 -116.13716 6.95108 2.77854 -117.14563 1040.64043
|
|
715.0000 -122.50740 -116.62813 5.87927 2.87262 -115.81821 1125.59245
|
|
720.0000 -124.64682 -116.70112 7.94570 2.86191 -115.96931 1131.04494
|
|
725.0000 -124.09486 -116.32534 7.76952 2.88167 -115.69050 1168.51846
|
|
730.0000 -125.06325 -116.58285 8.48040 2.79295 -116.94232 1048.69239
|
|
735.0000 -124.92669 -118.00796 6.91873 2.73479 -117.76301 1058.55832
|
|
740.0000 -125.39929 -116.94445 8.45484 2.71943 -117.97972 1029.65729
|
|
745.0000 -123.49447 -117.02987 6.46460 2.82963 -116.42477 1112.15914
|
|
750.0000 -123.94861 -116.96798 6.98062 2.76645 -117.31634 1053.00723
|
|
FREEZING PROCESS: loop number 4 T-loop= 1044.0000000000000
|
|
main_MD> interactions number 4 at Temperature= 1044.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.77711 0.38836 -0.57944
|
|
force_rgl> df(natom) 0.47863 0.19439 1.74266
|
|
755.0000 -123.44296 -116.88324 6.55973 2.75783 -117.43785 1052.70757
|
|
760.0000 -125.36231 -119.00757 6.35474 2.71560 -118.03368 1032.08027
|
|
765.0000 -126.79243 -120.18697 6.60546 2.62623 -119.29470 939.53024
|
|
770.0000 -125.85240 -119.22962 6.62277 2.64967 -118.96396 981.99146
|
|
775.0000 -125.26624 -117.52815 7.73809 2.75869 -117.42576 1058.14594
|
|
780.0000 -124.57315 -117.76485 6.80830 2.68427 -118.47577 1046.06283
|
|
785.0000 -124.66566 -118.58113 6.08453 2.71721 -118.01102 1018.45244
|
|
790.0000 -126.03359 -117.90764 8.12595 2.72201 -117.94326 1028.07779
|
|
795.0000 -125.12442 -117.27462 7.84980 2.72979 -117.83351 1026.87927
|
|
800.0000 -125.32342 -118.33866 6.98475 2.72836 -117.85376 1023.84745
|
|
805.0000 -122.61268 -115.11788 7.49480 2.78195 -117.09752 1096.91196
|
|
810.0000 -123.22884 -116.19020 7.03864 2.97515 -114.37152 1182.91513
|
|
815.0000 -124.35659 -117.32206 7.03454 2.86497 -115.92623 1159.58218
|
|
820.0000 -122.82423 -114.67148 8.15275 2.86503 -115.92527 1172.79553
|
|
825.0000 -123.03739 -113.39962 9.63777 2.93550 -114.93104 1202.62289
|
|
830.0000 -125.21148 -118.24956 6.96192 2.88598 -115.62971 1183.23163
|
|
835.0000 -125.44935 -118.55996 6.88939 2.73614 -117.74391 1033.02091
|
|
840.0000 -125.33536 -119.50966 5.82569 2.64315 -119.05605 1019.01139
|
|
845.0000 -125.28524 -117.24086 8.04439 2.68147 -118.51526 1013.63928
|
|
850.0000 -126.91002 -119.15132 7.75871 2.72379 -117.91817 1013.83868
|
|
855.0000 -125.97003 -117.21205 8.75798 2.61158 -119.50149 952.10449
|
|
860.0000 -122.95946 -114.99482 7.96464 2.75903 -117.42099 1058.63793
|
|
865.0000 -125.61957 -118.21487 7.40470 2.82438 -116.49894 1101.69971
|
|
870.0000 -125.59079 -118.60365 6.98714 2.65957 -118.82424 950.67625
|
|
875.0000 -126.24160 -119.17459 7.06701 2.68938 -118.40369 1022.64023
|
|
880.0000 -125.27922 -118.56302 6.71619 2.68682 -118.43980 1004.72927
|
|
885.0000 -124.09097 -116.08092 8.01005 2.72453 -117.90770 1033.87370
|
|
890.0000 -123.72518 -116.39808 7.32709 2.85747 -116.03201 1088.39228
|
|
895.0000 -124.78651 -117.14713 7.63938 2.80445 -116.78012 1081.53238
|
|
900.0000 -126.01214 -118.73175 7.28039 2.70225 -118.22204 989.28822
|
|
905.0000 -125.66485 -118.34614 7.31871 2.72593 -117.88797 1050.16699
|
|
910.0000 -125.54274 -119.37770 6.16504 2.62441 -119.32045 987.00846
|
|
915.0000 -125.52661 -119.89284 5.63378 2.56048 -120.22241 918.18035
|
|
920.0000 -125.15294 -118.20807 6.94487 2.67985 -118.53817 981.87424
|
|
925.0000 -124.21172 -117.02278 7.18893 2.72677 -117.87607 1058.83805
|
|
930.0000 -124.16418 -115.80609 8.35809 2.79863 -116.86225 1043.04184
|
|
935.0000 -125.56810 -117.08312 8.48497 2.81204 -116.67303 1080.00028
|
|
940.0000 -125.54157 -118.18420 7.35737 2.70824 -118.13761 1017.63399
|
|
945.0000 -123.80526 -116.32992 7.47535 2.76566 -117.32747 1026.62736
|
|
950.0000 -121.37681 -114.76814 6.60868 2.88509 -115.64234 1126.85905
|
|
955.0000 -121.97585 -115.32685 6.64899 2.93276 -114.96970 1182.86905
|
|
960.0000 -124.39321 -116.72289 7.67032 2.82771 -116.45191 1086.33398
|
|
965.0000 -125.79022 -119.76112 6.02909 2.71755 -118.00627 1005.60529
|
|
970.0000 -124.49284 -117.32159 7.17125 2.71325 -118.06690 1039.84057
|
|
975.0000 -123.92849 -115.64242 8.28606 2.87170 -115.83128 1160.04467
|
|
980.0000 -125.47323 -117.13472 8.33851 2.81257 -116.66559 1110.54740
|
|
985.0000 -124.67002 -116.97855 7.69147 2.79614 -116.89734 1081.14934
|
|
990.0000 -124.16743 -117.00863 7.15880 2.82368 -116.50882 1062.92646
|
|
995.0000 -126.11888 -118.10125 8.01762 2.72805 -117.85810 1010.12103
|
|
1000.0000 -122.43583 -115.85975 6.57609 2.79576 -116.90268 1103.93053
|
|
FREEZING PROCESS: loop number 5 T-loop= 1019.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1019.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.73130 -4.74989 5.49942
|
|
force_rgl> df(natom) 0.37608 -2.53169 2.39803
|
|
1005.0000 -124.60055 -117.82655 6.77399 2.85137 -116.11805 1153.12206
|
|
1010.0000 -126.35891 -118.85964 7.49928 2.76790 -117.29577 1056.02600
|
|
1015.0000 -125.74691 -118.48959 7.25732 2.66606 -118.73270 999.19175
|
|
1020.0000 -125.10293 -118.72269 6.38024 2.63778 -119.13174 987.62181
|
|
1025.0000 -126.57329 -120.52791 6.04538 2.56604 -120.14405 898.38031
|
|
1030.0000 -124.53940 -118.82655 5.71285 2.57810 -119.97382 918.67365
|
|
1035.0000 -123.50281 -117.58819 5.91462 2.68913 -118.40728 983.13848
|
|
1040.0000 -124.90786 -118.28982 6.61804 2.73246 -117.79589 993.73467
|
|
1045.0000 -124.14468 -115.45862 8.68605 2.81661 -116.60856 1107.03355
|
|
1050.0000 -123.95901 -115.52246 8.43655 2.85975 -115.99977 1129.99983
|
|
1055.0000 -124.33781 -116.45245 7.88536 2.85579 -116.05577 1163.82267
|
|
1060.0000 -123.90556 -116.09159 7.81397 2.81745 -116.59665 1117.74032
|
|
1065.0000 -125.51094 -117.06911 8.44183 2.82658 -116.46789 1102.18733
|
|
1070.0000 -125.04181 -117.96577 7.07604 2.73703 -117.73139 1033.59579
|
|
1075.0000 -123.91907 -115.54836 8.37072 2.84797 -116.16599 1124.56000
|
|
1080.0000 -123.53696 -116.94310 6.59386 2.81360 -116.65095 1055.11719
|
|
1085.0000 -125.73299 -116.87861 8.85437 2.75105 -117.53349 1008.28534
|
|
1090.0000 -125.14974 -118.68249 6.46725 2.75181 -117.52281 1035.42056
|
|
1095.0000 -126.41986 -119.86616 6.55370 2.64838 -118.98219 968.36151
|
|
1100.0000 -123.81157 -116.98258 6.82899 2.71850 -117.99285 994.06239
|
|
1105.0000 -123.54332 -115.26317 8.28015 2.81434 -116.64053 1082.59789
|
|
1110.0000 -124.50933 -116.70711 7.80222 2.87065 -115.84598 1106.56950
|
|
1115.0000 -124.50454 -117.63858 6.86596 2.75650 -117.45671 1075.50959
|
|
1120.0000 -124.32938 -116.55280 7.77658 2.77148 -117.24534 1088.91281
|
|
1125.0000 -124.79593 -117.63860 7.15733 2.73714 -117.72976 1038.78834
|
|
1130.0000 -126.32330 -119.71882 6.60448 2.66035 -118.81326 997.31408
|
|
1135.0000 -126.14293 -119.78669 6.35624 2.57009 -120.08685 895.52472
|
|
1140.0000 -125.61939 -118.96240 6.65699 2.59004 -119.80539 914.04198
|
|
1145.0000 -125.76329 -118.92951 6.83377 2.61347 -119.47483 948.19043
|
|
1150.0000 -125.92475 -119.53927 6.38548 2.56849 -120.10940 903.68104
|
|
1155.0000 -125.96566 -119.24658 6.71908 2.63055 -119.23373 983.75772
|
|
1160.0000 -125.33008 -119.01002 6.32006 2.59642 -119.71534 923.59051
|
|
1165.0000 -125.17773 -118.30250 6.87522 2.66459 -118.75346 995.19908
|
|
1170.0000 -125.88826 -118.32912 7.55914 2.64250 -119.06512 975.96277
|
|
1175.0000 -125.72917 -119.75471 5.97446 2.71705 -118.01335 1033.64897
|
|
1180.0000 -126.03769 -119.97326 6.06443 2.58161 -119.92429 943.89242
|
|
1185.0000 -127.21065 -121.19553 6.01512 2.56828 -120.11240 946.10541
|
|
1190.0000 -126.53113 -119.85674 6.67439 2.52548 -120.71630 890.17676
|
|
1195.0000 -124.89817 -118.69945 6.19872 2.64744 -118.99548 994.92461
|
|
1200.0000 -125.94225 -118.91206 7.03019 2.70684 -118.15740 1027.32202
|
|
1205.0000 -125.14039 -116.99637 8.14402 2.71721 -118.01105 1028.61642
|
|
1210.0000 -122.96948 -115.31162 7.65785 2.81709 -116.60178 1114.26735
|
|
1215.0000 -122.73039 -116.20180 6.52859 2.89746 -115.46777 1147.41650
|
|
1220.0000 -123.93799 -114.87837 9.05962 2.85340 -116.08937 1133.64630
|
|
1225.0000 -123.39564 -116.66098 6.73466 2.92616 -115.06280 1160.14001
|
|
1230.0000 -126.34847 -118.08748 8.26099 2.74863 -117.56773 1044.08585
|
|
1235.0000 -124.62798 -117.02039 7.60759 2.70333 -118.20684 1046.14548
|
|
1240.0000 -125.29466 -117.52756 7.76709 2.82033 -116.55610 1076.53298
|
|
1245.0000 -126.67690 -119.08438 7.59252 2.67562 -118.59790 1016.76403
|
|
1250.0000 -126.71577 -119.06923 7.64653 2.61431 -119.46289 951.61494
|
|
FREEZING PROCESS: loop number 6 T-loop= 994.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 994.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.04686 2.08883 1.70088
|
|
force_rgl> df(natom) -0.67632 1.32962 0.03947
|
|
1255.0000 -125.73963 -117.53615 8.20348 2.70206 -118.22476 1026.13582
|
|
1260.0000 -124.92366 -116.78001 8.14364 2.79116 -116.96763 1113.51981
|
|
1265.0000 -124.61021 -118.06852 6.54169 2.76103 -117.39281 1082.56107
|
|
1270.0000 -125.36869 -117.89711 7.47158 2.74814 -117.57456 1028.62181
|
|
1275.0000 -125.79311 -119.20583 6.58728 2.71177 -118.08774 1060.09040
|
|
1280.0000 -125.49157 -117.61384 7.87773 2.69529 -118.32030 1009.54874
|
|
1285.0000 -124.46296 -117.98933 6.47363 2.70758 -118.14692 1001.75515
|
|
1290.0000 -124.28810 -117.96867 6.31943 2.71369 -118.06070 1031.69261
|
|
1295.0000 -125.70667 -119.90449 5.80218 2.66052 -118.81094 978.13507
|
|
1300.0000 -125.83365 -119.24013 6.59352 2.60985 -119.52579 927.86427
|
|
1305.0000 -126.30348 -120.02113 6.28235 2.56307 -120.18592 906.10587
|
|
1310.0000 -126.49375 -120.12300 6.37076 2.61045 -119.51742 911.97180
|
|
1315.0000 -125.97917 -119.52345 6.45572 2.65349 -118.91006 1006.42618
|
|
1320.0000 -126.66159 -120.82045 5.84114 2.53553 -120.57453 889.91369
|
|
1325.0000 -127.17399 -120.35753 6.81645 2.57284 -120.04808 921.93679
|
|
1330.0000 -126.23155 -119.36726 6.86429 2.55901 -120.24315 916.82487
|
|
1335.0000 -126.03404 -119.08952 6.94452 2.65144 -118.93908 998.62546
|
|
1340.0000 -124.75128 -117.58879 7.16249 2.72534 -117.89626 1020.81612
|
|
1345.0000 -126.39107 -117.61898 8.77209 2.74269 -117.65153 1050.78603
|
|
1350.0000 -127.15440 -119.22025 7.93416 2.62280 -119.34315 945.73208
|
|
1355.0000 -125.42335 -118.43129 6.99205 2.62348 -119.33351 950.57839
|
|
1360.0000 -123.58855 -116.59200 6.99656 2.79414 -116.92560 1088.22981
|
|
1365.0000 -123.33741 -116.10019 7.23722 2.83938 -116.28729 1100.08339
|
|
1370.0000 -124.12673 -116.69722 7.42951 2.77780 -117.15611 1054.65939
|
|
1375.0000 -125.10000 -118.51028 6.58971 2.77021 -117.26316 1057.75944
|
|
1380.0000 -126.41370 -118.87219 7.54151 2.66438 -118.75638 976.78879
|
|
1385.0000 -125.89707 -119.81388 6.08319 2.61688 -119.42665 934.91070
|
|
1390.0000 -126.99280 -119.46477 7.52802 2.60935 -119.53295 967.03892
|
|
1395.0000 -124.98808 -118.33083 6.65725 2.63055 -119.23376 980.21996
|
|
1400.0000 -124.70640 -117.91633 6.79008 2.71570 -118.03228 983.14253
|
|
1405.0000 -123.38990 -118.13166 5.25824 2.65986 -118.82021 939.33627
|
|
1410.0000 -126.38971 -120.29548 6.09423 2.58463 -119.88176 922.72875
|
|
1415.0000 -125.42748 -117.06130 8.36618 2.65471 -118.89283 970.80868
|
|
1420.0000 -125.79237 -118.60866 7.18372 2.74876 -117.56584 1033.45261
|
|
1425.0000 -124.36626 -116.57370 7.79256 2.76627 -117.31883 1045.57521
|
|
1430.0000 -124.33799 -116.94986 7.38813 2.77764 -117.15836 1053.33168
|
|
1435.0000 -124.72804 -118.09789 6.63015 2.69430 -118.33432 998.19126
|
|
1440.0000 -124.06473 -116.99792 7.06681 2.76600 -117.32265 1056.62187
|
|
1445.0000 -125.38324 -119.05811 6.32513 2.76152 -117.38582 1097.81121
|
|
1450.0000 -126.08559 -119.56227 6.52332 2.62762 -119.27512 973.55198
|
|
1455.0000 -124.16476 -118.33244 5.83232 2.59176 -119.78103 925.85440
|
|
1460.0000 -126.06695 -119.07428 6.99267 2.57026 -120.08438 916.41925
|
|
1465.0000 -127.08516 -120.20595 6.87921 2.58087 -119.93476 929.11499
|
|
1470.0000 -125.05127 -118.11242 6.93885 2.65978 -118.82129 990.97683
|
|
1475.0000 -126.21814 -120.39817 5.81997 2.64117 -119.08389 973.42759
|
|
1480.0000 -127.32091 -121.32278 5.99813 2.53028 -120.64861 906.48354
|
|
1485.0000 -128.26820 -121.21980 7.04840 2.53755 -120.54595 910.03458
|
|
1490.0000 -127.86846 -121.04381 6.82465 2.50198 -121.04791 897.60459
|
|
1495.0000 -126.11302 -120.14165 5.97136 2.54887 -120.38630 909.90427
|
|
1500.0000 -127.29191 -121.38652 5.90538 2.51092 -120.92165 871.52707
|
|
FREEZING PROCESS: loop number 7 T-loop= 969.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 969.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.46409 2.38902 -1.05316
|
|
force_rgl> df(natom) -1.89798 0.00504 -2.62850
|
|
1505.0000 -124.43442 -117.81214 6.62228 2.60324 -119.61904 937.84958
|
|
1510.0000 -123.89388 -116.92555 6.96833 2.70352 -118.20418 1006.06137
|
|
1515.0000 -125.08021 -118.11469 6.96553 2.71506 -118.04134 1040.91699
|
|
1520.0000 -122.66204 -116.14227 6.51977 2.78940 -116.99246 1065.14347
|
|
1525.0000 -124.87705 -116.99183 7.88523 2.84598 -116.19416 1136.12000
|
|
1530.0000 -121.97436 -116.66418 5.31018 2.79759 -116.87684 1118.02689
|
|
1535.0000 -124.25987 -117.53902 6.72085 2.74609 -117.60355 1020.46697
|
|
1540.0000 -125.96642 -119.12533 6.84109 2.67458 -118.61254 979.53638
|
|
1545.0000 -125.58722 -118.86089 6.72633 2.67307 -118.63385 991.66491
|
|
1550.0000 -125.27164 -118.42899 6.84265 2.65404 -118.90235 969.46669
|
|
1555.0000 -125.04264 -117.63815 7.40449 2.65045 -118.95303 987.44381
|
|
1560.0000 -125.46494 -118.97559 6.48935 2.71314 -118.06841 1039.66235
|
|
1565.0000 -125.91488 -119.70656 6.20832 2.60562 -119.58546 935.09375
|
|
1570.0000 -126.79772 -119.62072 7.17700 2.58345 -119.89830 933.20672
|
|
1575.0000 -126.37934 -120.03313 6.34620 2.58446 -119.88412 911.51631
|
|
1580.0000 -126.08191 -119.44989 6.63202 2.57994 -119.94793 918.63714
|
|
1585.0000 -124.15434 -117.01924 7.13510 2.64293 -119.05909 949.17260
|
|
1590.0000 -124.40856 -115.86990 8.53866 2.79773 -116.87499 1100.97248
|
|
1595.0000 -125.71556 -118.28221 7.43335 2.75988 -117.40894 1038.50749
|
|
1600.0000 -125.92702 -119.06171 6.86531 2.60090 -119.65209 928.75300
|
|
1605.0000 -125.58414 -120.16001 5.42413 2.59511 -119.73387 890.57917
|
|
1610.0000 -125.37789 -118.27463 7.10326 2.63633 -119.15221 949.79842
|
|
1615.0000 -125.61297 -118.61721 6.99575 2.65199 -118.93120 993.37453
|
|
1620.0000 -126.10260 -118.76965 7.33295 2.68861 -118.41458 991.87523
|
|
1625.0000 -124.66133 -118.93238 5.72896 2.65077 -118.94844 964.94992
|
|
1630.0000 -124.79230 -116.95027 7.84202 2.73735 -117.72689 1038.38458
|
|
1635.0000 -125.05185 -117.98501 7.06684 2.70817 -118.13863 993.56303
|
|
1640.0000 -124.81030 -116.01626 8.79404 2.80294 -116.80145 1066.31858
|
|
1645.0000 -124.92456 -118.41586 6.50870 2.73959 -117.69526 1032.24932
|
|
1650.0000 -125.58991 -118.73425 6.85566 2.64966 -118.96415 965.80973
|
|
1655.0000 -124.91520 -117.41987 7.49533 2.74842 -117.57071 1058.39799
|
|
1660.0000 -125.55372 -118.70201 6.85171 2.65637 -118.86941 994.06543
|
|
1665.0000 -126.08711 -118.24912 7.83799 2.77629 -117.17748 1094.69065
|
|
1670.0000 -124.57403 -118.48173 6.09230 2.71220 -118.08178 978.95198
|
|
1675.0000 -125.47655 -118.56690 6.90964 2.67453 -118.61330 1002.16286
|
|
1680.0000 -124.87580 -119.11626 5.75954 2.63603 -119.15650 910.91832
|
|
1685.0000 -126.74826 -118.94412 7.80414 2.65190 -118.93249 976.89442
|
|
1690.0000 -125.82981 -116.67527 9.15454 2.68433 -118.47492 986.39477
|
|
1695.0000 -124.36155 -117.73517 6.62638 2.77471 -117.19978 1096.88657
|
|
1700.0000 -125.12573 -118.52747 6.59826 2.68122 -118.51881 994.77799
|
|
1705.0000 -126.81602 -120.94692 5.86910 2.60380 -119.61125 919.81571
|
|
1710.0000 -126.17878 -119.86307 6.31570 2.56589 -120.14611 886.59358
|
|
1715.0000 -125.44282 -118.45737 6.98545 2.62111 -119.36695 982.05090
|
|
1720.0000 -125.01060 -119.36833 5.64227 2.68078 -118.52499 1010.99733
|
|
1725.0000 -124.74349 -117.04141 7.70208 2.71038 -118.10741 1010.72821
|
|
1730.0000 -125.48468 -119.44008 6.04460 2.70714 -118.15308 1038.95023
|
|
1735.0000 -126.42590 -120.00448 6.42142 2.61189 -119.49712 942.34278
|
|
1740.0000 -126.42746 -120.30118 6.12627 2.52627 -120.70515 918.38476
|
|
1745.0000 -126.44495 -119.62502 6.81993 2.53637 -120.56264 914.24767
|
|
1750.0000 -125.89044 -118.54599 7.34445 2.64409 -119.04272 952.88029
|
|
FREEZING PROCESS: loop number 8 T-loop= 944.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 944.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.44156 -1.00650 -0.87617
|
|
force_rgl> df(natom) -2.85278 -0.20578 1.32649
|
|
1755.0000 -125.54400 -117.93133 7.61267 2.68213 -118.50598 1028.63748
|
|
1760.0000 -126.72316 -120.89526 5.82790 2.56944 -120.09603 938.41645
|
|
1765.0000 -126.27564 -118.85747 7.41818 2.56361 -120.17826 927.07422
|
|
1770.0000 -124.76717 -117.71624 7.05093 2.68758 -118.42905 983.14991
|
|
1775.0000 -125.15617 -117.81791 7.33826 2.69495 -118.32505 976.54785
|
|
1780.0000 -124.68009 -119.36641 5.31368 2.66635 -118.72858 971.28665
|
|
1785.0000 -125.50715 -118.58835 6.91880 2.68245 -118.50142 982.01614
|
|
1790.0000 -124.59986 -118.08141 6.51845 2.69116 -118.37859 999.66863
|
|
1795.0000 -124.98672 -117.30858 7.67814 2.69250 -118.35965 975.40502
|
|
1800.0000 -127.29040 -120.27965 7.01075 2.65037 -118.95417 976.66297
|
|
1805.0000 -127.15263 -120.70109 6.45154 2.54442 -120.44905 871.80890
|
|
1810.0000 -126.51111 -120.34078 6.17034 2.55588 -120.28731 938.36178
|
|
1815.0000 -127.80393 -120.60450 7.19944 2.53588 -120.56960 907.06904
|
|
1820.0000 -126.54218 -120.38203 6.16016 2.48449 -121.29465 854.59708
|
|
1825.0000 -126.52695 -118.92446 7.60249 2.63108 -119.22636 945.38438
|
|
1830.0000 -126.17406 -120.16327 6.01079 2.63865 -119.11949 948.07364
|
|
1835.0000 -126.49740 -119.74668 6.75072 2.57609 -120.00217 929.96448
|
|
1840.0000 -127.39624 -120.74474 6.65150 2.56235 -120.19609 915.17649
|
|
1845.0000 -125.77364 -119.15231 6.62133 2.62789 -119.27128 959.84054
|
|
1850.0000 -125.09864 -119.10992 5.98872 2.66388 -118.76346 985.24569
|
|
1855.0000 -125.57871 -119.35670 6.22200 2.61617 -119.43672 922.20996
|
|
1860.0000 -125.36422 -118.74927 6.61495 2.62599 -119.29807 956.71829
|
|
1865.0000 -124.74516 -117.68501 7.06015 2.71142 -118.09276 1023.14121
|
|
1870.0000 -125.06604 -118.28848 6.77756 2.71864 -117.99091 1052.39001
|
|
1875.0000 -126.70279 -120.27213 6.43066 2.60760 -119.55760 985.44684
|
|
1880.0000 -127.54661 -120.72309 6.82352 2.51205 -120.90584 905.33583
|
|
1885.0000 -126.71209 -120.44415 6.26794 2.58927 -119.81616 887.57019
|
|
1890.0000 -127.31780 -121.96592 5.35188 2.45657 -121.68865 838.30473
|
|
1895.0000 -125.71005 -119.55301 6.15704 2.57548 -120.01081 893.45972
|
|
1900.0000 -126.16221 -119.50470 6.65751 2.57548 -120.01083 905.75485
|
|
1905.0000 -127.09483 -120.81759 6.27724 2.54455 -120.44727 900.39348
|
|
1910.0000 -125.87602 -119.64483 6.23119 2.55159 -120.34787 878.84137
|
|
1915.0000 -124.15294 -117.26462 6.88832 2.71265 -118.07536 977.83198
|
|
1920.0000 -124.11360 -117.06411 7.04950 2.75086 -117.53626 1062.26254
|
|
1925.0000 -126.57520 -119.51291 7.06230 2.66811 -118.70379 972.32186
|
|
1930.0000 -126.42895 -120.81117 5.61779 2.56240 -120.19542 913.42048
|
|
1935.0000 -126.63794 -119.24079 7.39715 2.60705 -119.56538 941.94528
|
|
1940.0000 -124.51259 -117.79954 6.71305 2.72172 -117.94741 1026.61550
|
|
1945.0000 -125.76292 -119.15420 6.60872 2.64820 -118.98471 990.08576
|
|
1950.0000 -126.64686 -120.88355 5.76331 2.55725 -120.26797 896.56595
|
|
1955.0000 -127.86710 -122.14481 5.72229 2.51646 -120.84356 872.04149
|
|
1960.0000 -125.86130 -120.78205 5.07925 2.46391 -121.58501 809.23428
|
|
1965.0000 -126.40266 -121.08265 5.32001 2.52178 -120.76849 849.53146
|
|
1970.0000 -126.51457 -121.60160 4.91297 2.46838 -121.52194 818.38480
|
|
1975.0000 -127.26206 -120.05463 7.20743 2.56017 -120.22675 895.58662
|
|
1980.0000 -126.77020 -121.91990 4.85030 2.49553 -121.13885 884.22480
|
|
1985.0000 -126.17142 -120.27048 5.90094 2.43003 -122.06310 810.97040
|
|
1990.0000 -125.83237 -119.61933 6.21303 2.54413 -120.45309 871.33965
|
|
1995.0000 -124.96283 -119.14370 5.81912 2.62729 -119.27978 969.37746
|
|
2000.0000 -126.28134 -119.43317 6.84817 2.60892 -119.53890 950.98202
|
|
FREEZING PROCESS: loop number 9 T-loop= 919.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 919.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.48214 -0.04896 0.62248
|
|
force_rgl> df(natom) -3.47828 -2.72394 -0.75531
|
|
2005.0000 -126.39994 -119.04464 7.35530 2.62089 -119.37004 960.10213
|
|
2010.0000 -126.98536 -121.06138 5.92398 2.61395 -119.46793 964.61898
|
|
2015.0000 -126.26984 -120.57020 5.69964 2.52319 -120.74859 858.29860
|
|
2020.0000 -126.61560 -120.39217 6.22343 2.60037 -119.65959 925.25170
|
|
2025.0000 -125.66310 -120.01757 5.64553 2.56302 -120.18661 908.96457
|
|
2030.0000 -125.67275 -119.48136 6.19138 2.60370 -119.61259 942.25569
|
|
2035.0000 -127.57307 -121.82853 5.74454 2.48571 -121.27748 857.60915
|
|
2040.0000 -127.36362 -120.75270 6.61093 2.45780 -121.67121 831.81048
|
|
2045.0000 -127.27086 -120.78382 6.48704 2.49503 -121.14596 856.17183
|
|
2050.0000 -127.61203 -122.35721 5.25482 2.49711 -121.11657 880.34770
|
|
2055.0000 -127.91680 -122.11254 5.80427 2.41598 -122.26134 786.87229
|
|
2060.0000 -127.61469 -121.65093 5.96376 2.44579 -121.84072 818.85091
|
|
2065.0000 -127.62599 -121.51299 6.11300 2.49125 -121.19932 873.03551
|
|
2070.0000 -126.77603 -119.77707 6.99895 2.57169 -120.06427 912.08531
|
|
2075.0000 -127.17445 -121.12855 6.04590 2.54774 -120.40225 910.26564
|
|
2080.0000 -128.07771 -123.50519 4.57251 2.44081 -121.91091 809.49231
|
|
2085.0000 -127.06818 -121.36139 5.70679 2.40544 -122.40996 827.17798
|
|
2090.0000 -125.37309 -119.52691 5.84618 2.56398 -120.17304 901.69004
|
|
2095.0000 -126.85890 -120.63628 6.22263 2.60859 -119.54367 937.20036
|
|
2100.0000 -125.63151 -118.86503 6.76649 2.59407 -119.74850 916.58873
|
|
2105.0000 -125.10634 -118.27243 6.83391 2.66829 -118.70127 977.14455
|
|
2110.0000 -125.14451 -118.68459 6.45992 2.72068 -117.96202 1017.78226
|
|
2115.0000 -125.55774 -119.97020 5.58753 2.61311 -119.47989 908.25034
|
|
2120.0000 -126.83352 -120.82158 6.01194 2.58390 -119.89198 911.83670
|
|
2125.0000 -126.73074 -120.67767 6.05306 2.49623 -121.12905 863.36003
|
|
2130.0000 -127.27185 -120.66798 6.60387 2.51870 -120.81192 873.64653
|
|
2135.0000 -125.95544 -120.07319 5.88224 2.60855 -119.54426 951.96030
|
|
2140.0000 -125.91572 -118.98858 6.92713 2.61035 -119.51884 941.95309
|
|
2145.0000 -127.52896 -119.71314 7.81582 2.61983 -119.38499 963.69314
|
|
2150.0000 -126.58716 -120.31017 6.27699 2.54290 -120.47055 876.00110
|
|
2155.0000 -126.78012 -119.55348 7.22665 2.60425 -119.60484 927.53303
|
|
2160.0000 -126.30935 -120.38561 5.92375 2.60006 -119.66392 934.32881
|
|
2165.0000 -126.41977 -120.51880 5.90097 2.56556 -120.15074 915.93577
|
|
2170.0000 -125.93844 -119.38657 6.55187 2.60603 -119.57973 968.25891
|
|
2175.0000 -126.03500 -119.76996 6.26504 2.59670 -119.71139 927.61144
|
|
2180.0000 -126.04741 -119.36029 6.68712 2.58364 -119.89569 941.62809
|
|
2185.0000 -125.90598 -119.56118 6.34480 2.64928 -118.96946 967.77064
|
|
2190.0000 -125.80779 -119.43121 6.37658 2.60246 -119.63012 924.03025
|
|
2195.0000 -125.34957 -119.44932 5.90025 2.56691 -120.13168 915.03425
|
|
2200.0000 -125.96207 -120.28161 5.68046 2.58232 -119.91432 920.57870
|
|
2205.0000 -126.74845 -121.07614 5.67231 2.52776 -120.68415 893.71642
|
|
2210.0000 -125.23035 -119.96451 5.26584 2.54898 -120.38472 899.28396
|
|
2215.0000 -124.04315 -117.79146 6.25169 2.64191 -119.07347 955.22804
|
|
2220.0000 -125.72088 -119.68088 6.04000 2.66048 -118.81140 984.60466
|
|
2225.0000 -127.24556 -119.67006 7.57549 2.60703 -119.56569 921.73824
|
|
2230.0000 -125.82403 -119.01346 6.81057 2.61882 -119.39934 938.34997
|
|
2235.0000 -126.73156 -120.17635 6.55522 2.56976 -120.09156 936.04139
|
|
2240.0000 -126.34825 -120.50185 5.84641 2.54855 -120.39073 919.01248
|
|
2245.0000 -126.30589 -120.04736 6.25853 2.53827 -120.53583 883.31802
|
|
2250.0000 -125.84631 -119.26470 6.58161 2.57484 -120.01987 917.44327
|
|
FREEZING PROCESS: loop number 10 T-loop= 894.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 894.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.13111 -1.91649 -0.48370
|
|
force_rgl> df(natom) -0.71375 0.41733 0.25207
|
|
2255.0000 -125.59700 -119.18785 6.40916 2.60431 -119.60400 946.53256
|
|
2260.0000 -126.91454 -121.30372 5.61082 2.58527 -119.87261 938.49609
|
|
2265.0000 -127.81008 -121.48152 6.32857 2.52044 -120.78743 895.69406
|
|
2270.0000 -126.97632 -122.15518 4.82115 2.41399 -122.28941 811.70556
|
|
2275.0000 -127.27786 -119.73354 7.54433 2.48209 -121.32843 852.13512
|
|
2280.0000 -126.40847 -119.08370 7.32478 2.64723 -118.99846 999.14522
|
|
2285.0000 -126.74709 -119.78457 6.96253 2.60230 -119.63234 938.10968
|
|
2290.0000 -126.31364 -120.03487 6.27876 2.56562 -120.14986 904.44524
|
|
2295.0000 -126.02380 -118.44936 7.57444 2.60823 -119.54871 948.45528
|
|
2300.0000 -124.86099 -117.96427 6.89671 2.70080 -118.24262 1000.80390
|
|
2305.0000 -126.99733 -121.04743 5.94990 2.60816 -119.54965 915.59831
|
|
2310.0000 -128.26558 -123.51596 4.74962 2.43989 -121.92398 826.35937
|
|
2315.0000 -127.05030 -122.27654 4.77376 2.39577 -122.54644 781.40323
|
|
2320.0000 -128.76206 -123.69034 5.07172 2.38644 -122.67803 782.70489
|
|
2325.0000 -127.58728 -121.28635 6.30093 2.45290 -121.74038 842.12456
|
|
2330.0000 -126.64128 -121.90824 4.73304 2.45069 -121.77157 831.76896
|
|
2335.0000 -126.93850 -121.21855 5.71995 2.44700 -121.82363 808.07308
|
|
2340.0000 -126.22697 -120.33381 5.89317 2.52513 -120.72120 881.34338
|
|
2345.0000 -126.65273 -119.77458 6.87815 2.57723 -119.98606 890.61109
|
|
2350.0000 -125.85142 -119.76594 6.08548 2.61903 -119.39626 947.80114
|
|
2355.0000 -125.93417 -121.27725 4.65692 2.51642 -120.84415 847.12053
|
|
2360.0000 -127.15216 -120.76897 6.38319 2.48451 -121.29436 835.39088
|
|
2365.0000 -126.92542 -119.97437 6.95106 2.54105 -120.49661 896.48894
|
|
2370.0000 -125.26256 -119.57876 5.68380 2.58443 -119.88452 924.48600
|
|
2375.0000 -125.04491 -118.48295 6.56196 2.66099 -118.80421 1017.97643
|
|
2380.0000 -125.48030 -118.94490 6.53540 2.67164 -118.65407 992.02708
|
|
2385.0000 -124.64374 -118.66475 5.97899 2.59118 -119.78925 946.85430
|
|
2390.0000 -128.00475 -120.75416 7.25059 2.56968 -120.09269 918.88075
|
|
2395.0000 -127.51567 -121.09899 6.41668 2.54011 -120.50980 923.74922
|
|
2400.0000 -127.33501 -121.31711 6.01791 2.52089 -120.78100 911.55759
|
|
2405.0000 -126.22174 -119.00042 7.22132 2.48322 -121.31254 843.56908
|
|
2410.0000 -126.06171 -120.04239 6.01933 2.58001 -119.94686 917.87026
|
|
2415.0000 -127.58372 -121.09990 6.48382 2.48491 -121.28869 837.85307
|
|
2420.0000 -126.77624 -120.64972 6.12652 2.47971 -121.36202 841.36192
|
|
2425.0000 -127.07873 -121.87939 5.19934 2.48512 -121.28568 875.94266
|
|
2430.0000 -127.11924 -121.05990 6.05934 2.48403 -121.30109 865.77577
|
|
2435.0000 -126.19084 -120.06657 6.12427 2.47861 -121.37757 854.67658
|
|
2440.0000 -127.38990 -122.47718 4.91273 2.56104 -120.21451 908.36259
|
|
2445.0000 -126.65289 -120.64152 6.01137 2.49330 -121.17038 865.33068
|
|
2450.0000 -127.03536 -120.87756 6.15779 2.54042 -120.50550 904.46362
|
|
2455.0000 -127.98228 -122.05794 5.92434 2.50276 -121.03686 852.35473
|
|
2460.0000 -128.18630 -121.29259 6.89370 2.46971 -121.50324 852.31771
|
|
2465.0000 -125.31723 -119.75556 5.56167 2.57699 -119.98942 940.46465
|
|
2470.0000 -125.78692 -120.20572 5.58121 2.58215 -119.91670 913.26849
|
|
2475.0000 -126.34694 -119.71562 6.63132 2.53949 -120.51860 885.70955
|
|
2480.0000 -126.40042 -118.68229 7.71813 2.64123 -119.08315 945.17512
|
|
2485.0000 -126.58498 -118.67330 7.91169 2.69071 -118.38499 1005.34500
|
|
2490.0000 -126.18903 -120.47631 5.71271 2.59689 -119.70865 961.73912
|
|
2495.0000 -125.66257 -119.26741 6.39516 2.55788 -120.25918 899.93910
|
|
2500.0000 -126.81773 -122.06386 4.75387 2.52946 -120.66017 878.68786
|
|
FREEZING PROCESS: loop number 11 T-loop= 869.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 869.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.74363 -1.95409 0.54345
|
|
force_rgl> df(natom) -0.66347 2.35335 0.39572
|
|
2505.0000 -126.41463 -120.89590 5.51873 2.50624 -120.98777 861.13090
|
|
2510.0000 -125.65421 -119.55155 6.10266 2.55588 -120.28729 882.71036
|
|
2515.0000 -126.42177 -119.80189 6.61988 2.65920 -118.82954 968.92632
|
|
2520.0000 -126.78997 -120.73237 6.05759 2.58063 -119.93810 969.55002
|
|
2525.0000 -127.24583 -121.25989 5.98593 2.50492 -121.00638 896.77611
|
|
2530.0000 -126.57024 -121.58341 4.98683 2.44903 -121.79501 827.56811
|
|
2535.0000 -128.03537 -123.20310 4.83227 2.46235 -121.60697 845.36929
|
|
2540.0000 -126.51663 -120.29077 6.22587 2.43996 -121.92300 841.59240
|
|
2545.0000 -125.96141 -120.18756 5.77385 2.49347 -121.16794 866.49884
|
|
2550.0000 -126.43106 -120.24064 6.19042 2.61447 -119.46070 969.55501
|
|
2555.0000 -126.03891 -120.38438 5.65453 2.51972 -120.79757 889.06569
|
|
2560.0000 -126.61328 -120.84183 5.77145 2.53557 -120.57397 873.51653
|
|
2565.0000 -128.24116 -122.21770 6.02347 2.45100 -121.76720 859.19216
|
|
2570.0000 -126.78781 -120.45564 6.33217 2.49959 -121.08155 857.02694
|
|
2575.0000 -127.07788 -119.94209 7.13579 2.53244 -120.61805 933.28107
|
|
2580.0000 -127.77401 -121.02182 6.75219 2.55717 -120.26910 920.04498
|
|
2585.0000 -125.93791 -120.71059 5.22732 2.49392 -121.16152 874.47741
|
|
2590.0000 -126.49885 -121.43436 5.06450 2.53769 -120.54403 863.23848
|
|
2595.0000 -126.79074 -120.59906 6.19168 2.53506 -120.58104 862.66014
|
|
2600.0000 -126.67196 -121.10356 5.56840 2.55595 -120.28642 896.60625
|
|
2605.0000 -127.23222 -120.42507 6.80715 2.51791 -120.82302 878.06744
|
|
2610.0000 -126.68521 -120.73091 5.95430 2.51696 -120.83650 896.63278
|
|
2615.0000 -126.80847 -120.78975 6.01872 2.54099 -120.49746 874.99501
|
|
2620.0000 -126.62998 -119.30216 7.32782 2.57974 -119.95074 943.23829
|
|
2625.0000 -127.04199 -121.58093 5.46106 2.51319 -120.88974 867.55357
|
|
2630.0000 -128.32485 -122.95956 5.36529 2.45536 -121.70565 818.72644
|
|
2635.0000 -126.47735 -120.71538 5.76197 2.45365 -121.72975 832.24528
|
|
2640.0000 -127.95909 -122.04481 5.91428 2.47871 -121.37617 859.63167
|
|
2645.0000 -128.34134 -123.27548 5.06586 2.39348 -122.57870 788.16808
|
|
2650.0000 -126.76733 -121.27550 5.49183 2.43215 -122.03313 827.53011
|
|
2655.0000 -125.28231 -120.12408 5.15823 2.54402 -120.45474 905.75551
|
|
2660.0000 -127.31608 -120.96187 6.35421 2.52405 -120.73646 876.80617
|
|
2665.0000 -126.72242 -120.86693 5.85549 2.53265 -120.61512 887.66078
|
|
2670.0000 -127.72729 -122.09938 5.62792 2.50116 -121.05949 855.59289
|
|
2675.0000 -126.26329 -121.41082 4.85247 2.49302 -121.17422 878.53606
|
|
2680.0000 -127.91687 -122.19182 5.72505 2.40474 -122.41986 795.29119
|
|
2685.0000 -126.56506 -121.39410 5.17096 2.46999 -121.49929 845.49704
|
|
2690.0000 -126.78770 -121.42319 5.36451 2.49621 -121.12926 865.73088
|
|
2695.0000 -127.35984 -121.90176 5.45808 2.48531 -121.28303 862.59634
|
|
2700.0000 -127.14212 -121.57566 5.56646 2.48396 -121.30208 849.15903
|
|
2705.0000 -128.47143 -122.79061 5.68082 2.42919 -122.07494 816.86283
|
|
2710.0000 -127.39527 -121.09548 6.29979 2.40371 -122.43436 823.83988
|
|
2715.0000 -126.47046 -119.74401 6.72645 2.52374 -120.74079 870.50625
|
|
2720.0000 -127.08147 -120.30688 6.77459 2.53068 -120.64293 872.05618
|
|
2725.0000 -125.99915 -118.95053 7.04863 2.64560 -119.02149 981.76922
|
|
2730.0000 -127.89726 -121.52856 6.36870 2.58367 -119.89517 913.29136
|
|
2735.0000 -126.83145 -120.82995 6.00150 2.48390 -121.30298 830.97967
|
|
2740.0000 -126.27094 -120.46907 5.80188 2.53080 -120.64117 866.85172
|
|
2745.0000 -126.89379 -120.84808 6.04571 2.61577 -119.44234 954.88181
|
|
2750.0000 -126.93744 -121.64305 5.29439 2.48867 -121.23572 832.68890
|
|
FREEZING PROCESS: loop number 12 T-loop= 844.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 844.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.69156 4.04221 -3.31146
|
|
force_rgl> df(natom) 1.59098 0.16273 0.47971
|
|
2755.0000 -128.60291 -122.49220 6.11071 2.43432 -122.00250 827.64094
|
|
2760.0000 -128.28723 -121.69508 6.59214 2.40277 -122.44768 802.84365
|
|
2765.0000 -126.46366 -120.45992 6.00374 2.54986 -120.37227 922.64690
|
|
2770.0000 -126.78580 -120.18969 6.59611 2.56237 -120.19582 923.88819
|
|
2775.0000 -127.06196 -120.43445 6.62751 2.53343 -120.60405 888.63851
|
|
2780.0000 -126.86965 -120.71003 6.15961 2.50383 -121.02182 909.44880
|
|
2785.0000 -126.13872 -121.39780 4.74092 2.48552 -121.28006 848.37888
|
|
2790.0000 -126.18122 -121.30857 4.87265 2.48613 -121.27147 836.63432
|
|
2795.0000 -127.18429 -121.32145 5.86284 2.49883 -121.09230 869.93448
|
|
2800.0000 -126.50435 -120.12086 6.38348 2.47593 -121.41536 855.83924
|
|
2805.0000 -127.89162 -121.40943 6.48219 2.49500 -121.14635 877.09761
|
|
2810.0000 -127.65244 -121.82123 5.83121 2.47099 -121.48519 855.94477
|
|
2815.0000 -127.84606 -121.56233 6.28373 2.49620 -121.12944 880.83519
|
|
2820.0000 -126.10633 -120.45765 5.64868 2.57253 -120.05247 897.35985
|
|
2825.0000 -127.76664 -121.23240 6.53424 2.51384 -120.88058 873.36434
|
|
2830.0000 -124.94054 -117.94314 6.99741 2.61882 -119.39933 935.89741
|
|
2835.0000 -127.04385 -121.20687 5.83698 2.56523 -120.15549 877.57145
|
|
2840.0000 -126.79640 -120.91275 5.88365 2.50930 -120.94451 858.60717
|
|
2845.0000 -128.05295 -122.90543 5.14752 2.47855 -121.37848 862.44595
|
|
2850.0000 -126.53474 -120.22252 6.31223 2.48148 -121.33705 831.92307
|
|
2855.0000 -125.95691 -119.32179 6.63512 2.60040 -119.65921 952.11568
|
|
2860.0000 -127.18966 -121.49241 5.69725 2.56224 -120.19763 875.06526
|
|
2865.0000 -128.16939 -121.90416 6.26523 2.39786 -122.51693 780.49450
|
|
2870.0000 -125.71735 -119.63579 6.08156 2.54354 -120.46140 874.70359
|
|
2875.0000 -126.38185 -121.49190 4.88995 2.52037 -120.78844 871.69441
|
|
2880.0000 -128.13019 -122.88320 5.24699 2.41556 -122.26716 784.49774
|
|
2885.0000 -128.42242 -123.15672 5.26571 2.37194 -122.88274 775.22404
|
|
2890.0000 -127.90280 -122.87064 5.03216 2.39243 -122.59364 812.04847
|
|
2895.0000 -127.33815 -121.71569 5.62245 2.43302 -122.02088 811.57056
|
|
2900.0000 -127.04876 -120.92509 6.12367 2.46519 -121.56700 857.12941
|
|
2905.0000 -126.73298 -121.61518 5.11780 2.51059 -120.92637 866.52216
|
|
2910.0000 -127.17989 -119.86273 7.31716 2.52316 -120.74900 892.66158
|
|
2915.0000 -126.09861 -120.88316 5.21545 2.52213 -120.76359 891.99458
|
|
2920.0000 -127.75218 -120.78434 6.96784 2.48988 -121.21852 842.01084
|
|
2925.0000 -126.66108 -121.06602 5.59506 2.52529 -120.71902 877.93347
|
|
2930.0000 -127.38824 -121.07261 6.31563 2.48110 -121.34242 852.04522
|
|
2935.0000 -127.56781 -121.23763 6.33017 2.46359 -121.58948 808.01395
|
|
2940.0000 -126.20865 -119.17352 7.03513 2.52656 -120.70100 887.00641
|
|
2945.0000 -127.21913 -122.44002 4.77911 2.49352 -121.16724 823.20021
|
|
2950.0000 -128.20610 -121.90080 6.30530 2.40661 -122.39344 811.32932
|
|
2955.0000 -127.56177 -120.39961 7.16216 2.49843 -121.09790 862.18491
|
|
2960.0000 -127.29063 -121.14936 6.14127 2.48363 -121.30678 843.07986
|
|
2965.0000 -126.03313 -120.53366 5.49946 2.52889 -120.66816 856.93424
|
|
2970.0000 -126.91954 -121.03291 5.88664 2.52487 -120.72490 894.96895
|
|
2975.0000 -127.75391 -121.86106 5.89285 2.46859 -121.51902 813.55037
|
|
2980.0000 -128.35662 -123.22578 5.13083 2.42377 -122.15138 812.77679
|
|
2985.0000 -128.25666 -121.90816 6.34850 2.36583 -122.96886 796.78893
|
|
2990.0000 -128.70220 -122.19222 6.50998 2.35672 -123.09748 783.99967
|
|
2995.0000 -125.57987 -119.62898 5.95089 2.51042 -120.92883 870.67405
|
|
3000.0000 -126.57382 -121.67814 4.89568 2.53222 -120.62118 855.50483
|
|
FREEZING PROCESS: loop number 13 T-loop= 819.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 819.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.29401 1.93037 -0.91469
|
|
force_rgl> df(natom) 0.06124 0.64521 4.32452
|
|
3005.0000 -127.00726 -120.95873 6.04853 2.50436 -121.01429 883.04482
|
|
3010.0000 -125.78978 -118.51107 7.27871 2.57637 -119.99823 926.73310
|
|
3015.0000 -126.81296 -120.74535 6.06760 2.59500 -119.73542 950.63884
|
|
3020.0000 -127.04283 -121.66159 5.38124 2.43744 -121.95846 819.09752
|
|
3025.0000 -129.06118 -123.77846 5.28272 2.36847 -122.93163 775.11631
|
|
3030.0000 -128.34363 -123.57011 4.77352 2.30094 -123.88450 726.64749
|
|
3035.0000 -127.50011 -121.57191 5.92819 2.40801 -122.37370 788.80049
|
|
3040.0000 -128.53858 -123.11701 5.42157 2.42420 -122.14531 818.77914
|
|
3045.0000 -126.47598 -121.79007 4.68590 2.37127 -122.89216 799.98835
|
|
3050.0000 -127.78550 -120.99613 6.78937 2.47421 -121.43970 838.94205
|
|
3055.0000 -128.88891 -122.61863 6.27028 2.44216 -121.89192 849.94756
|
|
3060.0000 -128.48263 -122.91628 5.56634 2.40771 -122.37802 801.28559
|
|
3065.0000 -127.66286 -121.66508 5.99777 2.41413 -122.28742 790.28954
|
|
3070.0000 -127.21369 -121.89364 5.32004 2.43419 -122.00436 842.35544
|
|
3075.0000 -127.20799 -121.05377 6.15422 2.44110 -121.90686 796.36005
|
|
3080.0000 -126.85825 -120.82250 6.03574 2.52880 -120.66943 891.01517
|
|
3085.0000 -127.94330 -122.35142 5.59188 2.47771 -121.39036 825.93502
|
|
3090.0000 -127.36156 -120.84794 6.51362 2.47519 -121.42583 860.73670
|
|
3095.0000 -128.15078 -122.67768 5.47310 2.45066 -121.77195 817.53660
|
|
3100.0000 -128.01936 -122.68907 5.33028 2.40689 -122.38958 773.19435
|
|
3105.0000 -128.09191 -122.07234 6.01956 2.38303 -122.72623 791.46669
|
|
3110.0000 -129.52151 -122.81680 6.70471 2.37321 -122.86473 797.34209
|
|
3115.0000 -126.44218 -120.50082 5.94136 2.46242 -121.60602 838.14527
|
|
3120.0000 -126.62294 -121.48288 5.14005 2.47663 -121.40558 865.02930
|
|
3125.0000 -127.50745 -122.03791 5.46954 2.50120 -121.05882 875.21134
|
|
3130.0000 -128.07737 -122.00677 6.07060 2.43646 -121.97232 829.50229
|
|
3135.0000 -127.33217 -121.92843 5.40374 2.49162 -121.19406 830.89606
|
|
3140.0000 -128.03994 -122.86408 5.17586 2.38370 -122.71668 736.96303
|
|
3145.0000 -126.63742 -121.38924 5.24818 2.44433 -121.86133 840.63840
|
|
3150.0000 -127.34825 -121.85806 5.49019 2.45270 -121.74315 843.34732
|
|
3155.0000 -127.63560 -120.86358 6.77202 2.46916 -121.51093 860.91321
|
|
3160.0000 -126.87163 -121.80966 5.06198 2.48035 -121.35303 845.35870
|
|
3165.0000 -127.67354 -122.10148 5.57206 2.46641 -121.54974 839.93118
|
|
3170.0000 -128.31857 -122.31175 6.00682 2.39805 -122.51427 769.62234
|
|
3175.0000 -128.33250 -122.20624 6.12626 2.42672 -122.10976 821.42562
|
|
3180.0000 -128.39693 -121.71871 6.67822 2.41140 -122.32593 817.85431
|
|
3185.0000 -127.99938 -122.93372 5.06566 2.42207 -122.17542 821.23599
|
|
3190.0000 -127.18855 -122.95174 4.23682 2.36311 -123.00731 757.59285
|
|
3195.0000 -127.49693 -122.49654 5.00039 2.38589 -122.68583 764.11734
|
|
3200.0000 -127.98859 -123.34086 4.64773 2.34302 -123.29074 754.34842
|
|
3205.0000 -126.58828 -121.80539 4.78289 2.44029 -121.91834 771.45961
|
|
3210.0000 -126.86808 -122.04135 4.82673 2.42148 -122.18371 796.83687
|
|
3215.0000 -128.12358 -122.37908 5.74450 2.41751 -122.23966 806.69676
|
|
3220.0000 -127.94080 -122.55208 5.38872 2.40067 -122.47735 814.04374
|
|
3225.0000 -128.60921 -123.43811 5.17110 2.35128 -123.17412 758.50598
|
|
3230.0000 -128.03554 -121.86071 6.17482 2.43580 -121.98160 816.38529
|
|
3235.0000 -127.10691 -121.67909 5.42783 2.48302 -121.31536 874.90711
|
|
3240.0000 -128.04244 -122.48554 5.55690 2.48082 -121.34638 873.18066
|
|
3245.0000 -127.69985 -121.99139 5.70846 2.38314 -122.72460 757.85190
|
|
3250.0000 -126.65115 -120.92995 5.72121 2.41258 -122.30921 792.27016
|
|
FREEZING PROCESS: loop number 14 T-loop= 794.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 794.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.29668 1.77875 -0.92279
|
|
force_rgl> df(natom) -0.08490 -5.63152 -2.25521
|
|
3255.0000 -127.08147 -121.09070 5.99077 2.56244 -120.19479 921.01977
|
|
3260.0000 -127.82953 -122.41997 5.40956 2.49460 -121.15194 867.39501
|
|
3265.0000 -128.75686 -123.08692 5.66994 2.39326 -122.58191 809.97453
|
|
3270.0000 -127.81505 -122.20263 5.61242 2.38056 -122.76101 802.42798
|
|
3275.0000 -127.22326 -122.40615 4.81711 2.39079 -122.61674 776.29971
|
|
3280.0000 -128.45553 -122.14281 6.31271 2.39536 -122.55226 772.15106
|
|
3285.0000 -127.10083 -121.06789 6.03294 2.41696 -122.24750 817.27943
|
|
3290.0000 -127.16249 -122.01086 5.15163 2.43637 -121.97361 814.86704
|
|
3295.0000 -126.95161 -122.12485 4.82676 2.38210 -122.73927 781.91521
|
|
3300.0000 -127.90656 -122.02346 5.88310 2.42544 -122.12780 823.46412
|
|
3305.0000 -126.18955 -121.20476 4.98479 2.43770 -121.95488 819.90620
|
|
3310.0000 -126.52282 -120.89501 5.62781 2.51161 -120.91191 861.59723
|
|
3315.0000 -125.92568 -119.17442 6.75127 2.55718 -120.26904 955.16168
|
|
3320.0000 -126.08515 -119.98726 6.09789 2.58771 -119.83827 938.43461
|
|
3325.0000 -127.23448 -121.65068 5.58380 2.49306 -121.17376 871.24831
|
|
3330.0000 -127.67163 -123.10521 4.56642 2.42728 -122.10181 811.82235
|
|
3335.0000 -127.58959 -121.33830 6.25129 2.40219 -122.45593 788.10531
|
|
3340.0000 -127.26497 -123.04666 4.21831 2.38527 -122.69465 795.54937
|
|
3345.0000 -128.77353 -123.38354 5.38998 2.37109 -122.89472 807.64941
|
|
3350.0000 -127.95433 -122.31868 5.63565 2.42666 -122.11061 804.52084
|
|
3355.0000 -127.93133 -122.78186 5.14946 2.38428 -122.70856 802.69234
|
|
3360.0000 -127.55284 -122.46717 5.08567 2.41139 -122.32607 798.62953
|
|
3365.0000 -127.80814 -123.56706 4.24108 2.36818 -122.93569 754.92598
|
|
3370.0000 -128.14835 -123.83478 4.31357 2.31086 -123.74448 745.65356
|
|
3375.0000 -128.56062 -123.29033 5.27028 2.30939 -123.76528 730.20452
|
|
3380.0000 -126.99113 -121.43162 5.55951 2.41290 -122.30476 817.36458
|
|
3385.0000 -127.85692 -123.04107 4.81585 2.43742 -121.95873 830.43041
|
|
3390.0000 -127.30212 -121.57886 5.72326 2.39341 -122.57980 775.63407
|
|
3395.0000 -128.46776 -122.16585 6.30191 2.40317 -122.44197 798.27991
|
|
3400.0000 -128.40779 -123.64200 4.76578 2.37986 -122.77088 810.90734
|
|
3405.0000 -125.94020 -121.38395 4.55625 2.40562 -122.40742 807.83405
|
|
3410.0000 -126.88698 -121.50997 5.37701 2.48204 -121.32919 842.37858
|
|
3415.0000 -127.52141 -122.20868 5.31274 2.47344 -121.45053 861.30206
|
|
3420.0000 -129.03315 -124.09445 4.93870 2.39416 -122.56919 771.65583
|
|
3425.0000 -129.18399 -122.88414 6.29985 2.32906 -123.48771 737.09326
|
|
3430.0000 -127.33198 -121.60277 5.72921 2.43372 -122.01092 808.75551
|
|
3435.0000 -127.27198 -121.17387 6.09810 2.48212 -121.32809 861.78024
|
|
3440.0000 -128.52170 -122.74194 5.77977 2.48038 -121.35259 855.54853
|
|
3445.0000 -127.55251 -122.20410 5.34841 2.41304 -122.30284 785.28705
|
|
3450.0000 -127.35624 -121.89547 5.46077 2.40966 -122.35047 782.56078
|
|
3455.0000 -128.43086 -123.12711 5.30375 2.39407 -122.57046 801.40898
|
|
3460.0000 -127.67656 -122.45703 5.21952 2.38263 -122.73184 802.14749
|
|
3465.0000 -126.98367 -121.69465 5.28902 2.43105 -122.04859 834.87544
|
|
3470.0000 -127.08726 -121.47392 5.61334 2.41643 -122.25497 816.21329
|
|
3475.0000 -128.03913 -122.77616 5.26297 2.44022 -121.91922 813.09535
|
|
3480.0000 -128.54029 -124.04010 4.50020 2.39377 -122.57464 762.76409
|
|
3485.0000 -128.06204 -122.69032 5.37172 2.33541 -123.39810 702.58794
|
|
3490.0000 -127.02957 -121.51665 5.51292 2.40675 -122.39153 801.75970
|
|
3495.0000 -127.13414 -121.90858 5.22556 2.43146 -122.04289 799.88921
|
|
3500.0000 -128.95618 -123.75328 5.20290 2.36282 -123.01136 785.36223
|
|
FREEZING PROCESS: loop number 15 T-loop= 769.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 769.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.72926 1.26094 -0.61786
|
|
force_rgl> df(natom) -1.41428 0.08644 -0.05884
|
|
3505.0000 -128.95260 -123.34222 5.61038 2.31542 -123.68012 734.24123
|
|
3510.0000 -128.19552 -123.63514 4.56038 2.32263 -123.57840 758.26110
|
|
3515.0000 -128.95086 -124.00417 4.94669 2.32403 -123.55867 745.26923
|
|
3520.0000 -128.59536 -123.37017 5.22518 2.30709 -123.79767 735.35912
|
|
3525.0000 -128.45303 -123.13942 5.31361 2.34495 -123.26352 744.82738
|
|
3530.0000 -128.50616 -122.47841 6.02776 2.40979 -122.34862 836.52262
|
|
3535.0000 -128.84414 -124.04397 4.80017 2.37672 -122.81529 778.21858
|
|
3540.0000 -128.40243 -123.61648 4.78595 2.33110 -123.45891 734.60001
|
|
3545.0000 -129.49633 -124.43245 5.06388 2.29372 -123.98634 700.49627
|
|
3550.0000 -128.62555 -123.72078 4.90477 2.30910 -123.76927 730.81162
|
|
3555.0000 -130.19464 -125.46012 4.73452 2.27951 -124.18687 691.47015
|
|
3560.0000 -127.07779 -122.62076 4.45703 2.23899 -124.75854 679.29386
|
|
3565.0000 -126.81577 -121.99731 4.81845 2.38944 -122.63582 750.42265
|
|
3570.0000 -129.58854 -123.83327 5.75527 2.37751 -122.80402 793.37845
|
|
3575.0000 -128.84573 -123.50450 5.34123 2.30224 -123.86607 743.28844
|
|
3580.0000 -127.71448 -121.88954 5.82494 2.38224 -122.73731 781.15914
|
|
3585.0000 -127.47909 -122.48728 4.99181 2.44948 -121.78858 804.92307
|
|
3590.0000 -126.44108 -121.40649 5.03458 2.44175 -121.89764 801.43191
|
|
3595.0000 -128.15589 -122.26518 5.89071 2.41477 -122.27840 818.37275
|
|
3600.0000 -127.98644 -122.16095 5.82549 2.48056 -121.35006 863.64627
|
|
3605.0000 -126.89352 -120.60523 6.28830 2.45890 -121.65571 864.87420
|
|
3610.0000 -127.64131 -122.74578 4.89553 2.40414 -122.42830 801.36177
|
|
3615.0000 -129.16853 -124.27313 4.89540 2.36986 -122.91208 777.35491
|
|
3620.0000 -128.09178 -123.26441 4.82737 2.27739 -124.21681 690.07134
|
|
3625.0000 -128.81286 -123.68777 5.12510 2.33775 -123.36502 744.01471
|
|
3630.0000 -128.05192 -121.52775 6.52417 2.38746 -122.66365 774.34325
|
|
3635.0000 -129.18391 -123.04560 6.13830 2.38292 -122.72770 811.41866
|
|
3640.0000 -129.18037 -124.58202 4.59835 2.34807 -123.21949 786.76697
|
|
3645.0000 -128.23467 -122.39495 5.83972 2.35009 -123.19094 779.14945
|
|
3650.0000 -127.56533 -121.46780 6.09753 2.42408 -122.14700 831.27034
|
|
3655.0000 -127.90685 -122.07551 5.83134 2.47286 -121.45873 858.18736
|
|
3660.0000 -128.69201 -123.43037 5.26164 2.34895 -123.20709 762.39314
|
|
3665.0000 -128.13241 -121.83332 6.29909 2.42222 -122.17329 833.79798
|
|
3670.0000 -128.18242 -123.10604 5.07637 2.44027 -121.91855 828.01815
|
|
3675.0000 -127.77652 -122.53940 5.23712 2.36449 -122.98784 801.80783
|
|
3680.0000 -127.75286 -122.71237 5.04049 2.35158 -123.16992 757.47403
|
|
3685.0000 -128.72109 -123.63117 5.08992 2.37585 -122.82757 794.17168
|
|
3690.0000 -129.18534 -123.59261 5.59273 2.30290 -123.85675 735.27766
|
|
3695.0000 -128.99545 -124.96063 4.03483 2.27303 -124.27824 698.63366
|
|
3700.0000 -128.93953 -124.09651 4.84301 2.23311 -124.84154 658.92017
|
|
3705.0000 -127.54552 -122.34601 5.19951 2.31212 -123.72674 749.13514
|
|
3710.0000 -126.42066 -121.52334 4.89732 2.40919 -122.35707 808.55018
|
|
3715.0000 -127.94551 -122.17993 5.76557 2.39845 -122.50864 802.17345
|
|
3720.0000 -127.32253 -121.80480 5.51773 2.42394 -122.14899 795.98344
|
|
3725.0000 -128.35235 -122.97425 5.37810 2.41454 -122.28159 839.45200
|
|
3730.0000 -128.71888 -124.06136 4.65752 2.31876 -123.63306 738.37275
|
|
3735.0000 -128.52225 -123.61403 4.90822 2.31242 -123.72242 710.44623
|
|
3740.0000 -127.21557 -122.32623 4.88934 2.38402 -122.71218 746.49738
|
|
3745.0000 -129.36399 -122.32848 7.03551 2.43520 -121.99010 832.40212
|
|
3750.0000 -126.99097 -121.37497 5.61600 2.40551 -122.40898 817.36191
|
|
FREEZING PROCESS: loop number 16 T-loop= 744.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 744.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.03289 -0.81995 1.02690
|
|
force_rgl> df(natom) -0.73530 0.11756 1.89176
|
|
3755.0000 -128.30919 -123.83483 4.47436 2.36173 -123.02679 746.79768
|
|
3760.0000 -129.53202 -125.07736 4.45466 2.28157 -124.15780 697.07407
|
|
3765.0000 -128.84414 -124.79090 4.05324 2.28480 -124.11222 711.53022
|
|
3770.0000 -128.98383 -124.38260 4.60124 2.26571 -124.38161 670.49366
|
|
3775.0000 -128.76537 -123.98267 4.78271 2.28623 -124.09202 708.91467
|
|
3780.0000 -127.76381 -122.81620 4.94760 2.29452 -123.97508 708.48640
|
|
3785.0000 -129.58510 -124.45993 5.12517 2.31372 -123.70409 744.28711
|
|
3790.0000 -129.37137 -124.13611 5.23525 2.26474 -124.39524 697.39832
|
|
3795.0000 -128.81174 -124.26942 4.54232 2.24406 -124.68705 651.63158
|
|
3800.0000 -129.95887 -125.68339 4.27548 2.19708 -125.34991 631.78081
|
|
3805.0000 -129.34083 -124.44953 4.89130 2.19477 -125.38251 666.53608
|
|
3810.0000 -128.56568 -123.53448 5.03120 2.26113 -124.44617 702.65352
|
|
3815.0000 -128.54495 -123.67557 4.86938 2.31730 -123.65364 735.29753
|
|
3820.0000 -129.55658 -124.87548 4.68110 2.26212 -124.43220 705.61238
|
|
3825.0000 -128.99571 -123.34067 5.65504 2.30333 -123.85077 743.13346
|
|
3830.0000 -127.73907 -123.47179 4.26728 2.37639 -122.81992 765.99683
|
|
3835.0000 -129.08089 -122.91159 6.16931 2.38892 -122.64308 757.73244
|
|
3840.0000 -128.34633 -123.97932 4.36700 2.36314 -123.00679 767.13972
|
|
3845.0000 -129.11232 -123.17246 5.93986 2.33111 -123.45875 730.33199
|
|
3850.0000 -130.27432 -126.03827 4.23605 2.28211 -124.15012 735.77693
|
|
3855.0000 -129.80077 -125.60264 4.19813 2.16232 -125.84039 629.37575
|
|
3860.0000 -129.33267 -124.84756 4.48512 2.17676 -125.63656 631.80069
|
|
3865.0000 -129.01688 -124.03068 4.98620 2.20870 -125.18592 648.16956
|
|
3870.0000 -128.08907 -122.55892 5.53015 2.33714 -123.37369 771.77098
|
|
3875.0000 -128.74389 -125.03102 3.71287 2.32646 -123.52442 719.83556
|
|
3880.0000 -129.37215 -124.40052 4.97164 2.23751 -124.77938 689.90005
|
|
3885.0000 -128.92585 -123.77863 5.14722 2.33082 -123.46294 754.26814
|
|
3890.0000 -128.25716 -123.28459 4.97257 2.37492 -122.84066 762.54837
|
|
3895.0000 -129.33426 -123.52705 5.80721 2.32120 -123.59863 735.04242
|
|
3900.0000 -127.74888 -122.55957 5.18931 2.38688 -122.67191 770.69938
|
|
3905.0000 -128.33147 -123.48721 4.84426 2.34448 -123.27010 723.37947
|
|
3910.0000 -129.35489 -124.58321 4.77169 2.29097 -124.02519 709.59022
|
|
3915.0000 -129.74958 -123.53098 6.21860 2.30548 -123.82043 739.08948
|
|
3920.0000 -128.53629 -124.49177 4.04452 2.32188 -123.58899 737.26312
|
|
3925.0000 -129.08416 -124.31908 4.76508 2.23038 -124.88008 675.45715
|
|
3930.0000 -128.68637 -123.72903 4.95734 2.31609 -123.67074 746.12567
|
|
3935.0000 -127.04160 -122.64807 4.39354 2.34310 -123.28961 752.18128
|
|
3940.0000 -128.27347 -124.11162 4.16184 2.31624 -123.66855 720.09356
|
|
3945.0000 -127.87792 -121.98520 5.89271 2.38626 -122.68070 779.26881
|
|
3950.0000 -127.67588 -122.97827 4.69761 2.38057 -122.76098 777.61397
|
|
3955.0000 -128.76471 -124.30213 4.46258 2.35277 -123.15320 754.42850
|
|
3960.0000 -129.07268 -124.27645 4.79623 2.26227 -124.43004 690.84373
|
|
3965.0000 -129.88242 -125.76808 4.11434 2.24781 -124.63407 685.80107
|
|
3970.0000 -129.13339 -124.80822 4.32517 2.22319 -124.98148 693.29985
|
|
3975.0000 -130.52765 -125.61294 4.91471 2.20095 -125.29532 678.02825
|
|
3980.0000 -130.00070 -124.56299 5.43771 2.22170 -125.00254 676.37599
|
|
3985.0000 -128.86730 -124.29512 4.57218 2.25919 -124.47354 688.43472
|
|
3990.0000 -128.14649 -124.50498 3.64151 2.27529 -124.24637 708.06030
|
|
3995.0000 -128.69147 -123.73879 4.95268 2.31290 -123.71567 726.46393
|
|
4000.0000 -129.22386 -124.14831 5.07555 2.33469 -123.40830 761.11187
|
|
FREEZING PROCESS: loop number 17 T-loop= 719.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 719.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.06643 0.45812 0.20314
|
|
force_rgl> df(natom) 1.91717 -2.53050 -2.82255
|
|
4005.0000 -127.42864 -122.67034 4.75830 2.30407 -123.84026 732.63504
|
|
4010.0000 -128.40421 -122.98357 5.42064 2.38850 -122.64903 786.24282
|
|
4015.0000 -129.73054 -125.28165 4.44890 2.31650 -123.66494 732.85243
|
|
4020.0000 -129.41523 -124.79416 4.62108 2.23433 -124.82429 671.70427
|
|
4025.0000 -129.35366 -123.70678 5.64688 2.25848 -124.48353 687.90948
|
|
4030.0000 -128.66690 -124.13173 4.53517 2.30042 -123.89184 688.05374
|
|
4035.0000 -128.76268 -123.75084 5.01183 2.30727 -123.79512 691.72245
|
|
4040.0000 -128.33511 -123.29541 5.03970 2.33784 -123.36382 720.02696
|
|
4045.0000 -128.39190 -122.88561 5.50629 2.36239 -123.01739 745.28864
|
|
4050.0000 -128.34583 -122.98337 5.36246 2.36388 -122.99641 748.64023
|
|
4055.0000 -128.43734 -122.91980 5.51754 2.34888 -123.20806 748.92119
|
|
4060.0000 -128.20559 -123.16044 5.04515 2.34038 -123.32803 749.26539
|
|
4065.0000 -128.44487 -123.33847 5.10640 2.37746 -122.80479 774.96055
|
|
4070.0000 -128.69116 -124.01135 4.67982 2.33294 -123.43291 738.13677
|
|
4075.0000 -128.21662 -123.52458 4.69204 2.33394 -123.41888 762.65604
|
|
4080.0000 -127.62030 -122.97694 4.64335 2.38689 -122.67172 776.90821
|
|
4085.0000 -128.75268 -123.15447 5.59821 2.34759 -123.22625 771.20999
|
|
4090.0000 -128.91635 -123.78805 5.12830 2.31694 -123.65874 726.58975
|
|
4095.0000 -128.13144 -122.60909 5.52235 2.30979 -123.75958 712.51829
|
|
4100.0000 -128.44130 -122.90344 5.53785 2.37465 -122.84445 792.79930
|
|
4105.0000 -128.65210 -123.29572 5.35638 2.40952 -122.35238 803.51796
|
|
4110.0000 -128.60204 -122.73653 5.86551 2.36523 -122.97735 756.11709
|
|
4115.0000 -129.09920 -123.68956 5.40964 2.34369 -123.28132 756.26368
|
|
4120.0000 -128.47257 -123.86940 4.60317 2.28157 -124.15773 657.01361
|
|
4125.0000 -127.93802 -123.28035 4.65768 2.32205 -123.58667 702.59947
|
|
4130.0000 -128.24746 -122.64926 5.59820 2.36008 -123.05006 736.39369
|
|
4135.0000 -127.43021 -122.48200 4.94821 2.43715 -121.96258 820.56539
|
|
4140.0000 -127.75638 -123.26293 4.49345 2.38903 -122.64160 778.61228
|
|
4145.0000 -127.91565 -122.31860 5.59704 2.37520 -122.83663 748.79316
|
|
4150.0000 -127.53755 -122.40985 5.12770 2.39769 -122.51939 774.08067
|
|
4155.0000 -127.29346 -122.55761 4.73584 2.41393 -122.29023 782.09611
|
|
4160.0000 -128.41974 -122.38182 6.03792 2.37250 -122.87473 768.47590
|
|
4165.0000 -128.38696 -123.57291 4.81404 2.37241 -122.87612 766.20767
|
|
4170.0000 -128.24528 -122.88498 5.36030 2.43157 -122.04135 824.36321
|
|
4175.0000 -128.02359 -123.37740 4.64619 2.35044 -123.18605 748.45869
|
|
4180.0000 -128.25988 -123.83816 4.42173 2.30063 -123.88888 716.25145
|
|
4185.0000 -129.90194 -124.88671 5.01523 2.24014 -124.74229 682.48847
|
|
4190.0000 -128.90419 -124.46928 4.43491 2.25433 -124.54206 679.83031
|
|
4195.0000 -128.88338 -123.53139 5.35200 2.29131 -124.02036 712.89656
|
|
4200.0000 -129.11305 -122.89888 6.21418 2.34602 -123.24847 755.28985
|
|
4205.0000 -129.40252 -124.95441 4.44811 2.30541 -123.82138 719.82743
|
|
4210.0000 -128.82455 -123.46737 5.35718 2.23360 -124.83459 667.02067
|
|
4215.0000 -128.25846 -123.13293 5.12553 2.32888 -123.49019 732.68167
|
|
4220.0000 -129.33218 -124.49495 4.83722 2.34504 -123.26217 746.95463
|
|
4225.0000 -128.67399 -124.57221 4.10178 2.25393 -124.54777 689.29119
|
|
4230.0000 -129.88679 -125.18261 4.70419 2.27073 -124.31079 686.20406
|
|
4235.0000 -129.51224 -124.53646 4.97578 2.22740 -124.92213 666.39029
|
|
4240.0000 -127.01680 -122.57202 4.44478 2.31753 -123.65042 750.18978
|
|
4245.0000 -127.43471 -122.66056 4.77415 2.41735 -122.24200 770.30628
|
|
4250.0000 -129.26696 -123.08521 6.18175 2.37763 -122.80239 798.51091
|
|
FREEZING PROCESS: loop number 18 T-loop= 694.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 694.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.53267 -2.57495 -1.11815
|
|
force_rgl> df(natom) 0.25588 1.51037 -1.05518
|
|
4255.0000 -128.72106 -122.99503 5.72603 2.36098 -123.03732 776.50677
|
|
4260.0000 -127.52304 -122.82905 4.69399 2.39444 -122.56521 753.36128
|
|
4265.0000 -129.12248 -123.94307 5.17941 2.35168 -123.16859 724.18528
|
|
4270.0000 -128.39660 -123.70033 4.69627 2.33056 -123.46656 759.04061
|
|
4275.0000 -128.20094 -123.15306 5.04788 2.30429 -123.83727 696.08833
|
|
4280.0000 -128.03754 -123.62652 4.41102 2.32322 -123.57013 732.18507
|
|
4285.0000 -128.76933 -124.15952 4.60980 2.30892 -123.77182 718.18148
|
|
4290.0000 -128.69511 -123.50866 5.18645 2.33879 -123.35042 768.90098
|
|
4295.0000 -127.76062 -122.94435 4.81626 2.38657 -122.67626 785.35425
|
|
4300.0000 -129.18501 -125.41785 3.76717 2.31400 -123.70026 724.51875
|
|
4305.0000 -130.48243 -125.37181 5.11062 2.17086 -125.71978 629.83732
|
|
4310.0000 -129.77787 -125.25447 4.52340 2.20068 -125.29907 637.81243
|
|
4315.0000 -129.12742 -124.96102 4.16640 2.21190 -125.14083 646.60541
|
|
4320.0000 -129.05481 -123.66046 5.39435 2.28368 -124.12798 694.30024
|
|
4325.0000 -129.05548 -124.76477 4.29071 2.28638 -124.08986 710.41545
|
|
4330.0000 -128.10532 -124.07057 4.03475 2.27017 -124.31862 665.72070
|
|
4335.0000 -127.98975 -122.07244 5.91731 2.33933 -123.34283 750.01804
|
|
4340.0000 -128.74841 -122.89891 5.84950 2.40179 -122.46149 802.05209
|
|
4345.0000 -127.82059 -123.78247 4.03811 2.33132 -123.45586 731.31489
|
|
4350.0000 -127.59323 -123.02092 4.57231 2.31620 -123.66914 706.38064
|
|
4355.0000 -129.21094 -124.41566 4.79528 2.28913 -124.05105 703.59020
|
|
4360.0000 -128.73664 -123.44256 5.29407 2.32208 -123.58619 739.67261
|
|
4365.0000 -129.74606 -124.95092 4.79514 2.30648 -123.80627 743.41206
|
|
4370.0000 -129.11626 -124.23583 4.88043 2.25454 -124.53910 680.42193
|
|
4375.0000 -129.53342 -124.66291 4.87051 2.26111 -124.44648 682.21714
|
|
4380.0000 -129.02889 -123.33786 5.69103 2.28944 -124.04669 720.75262
|
|
4385.0000 -129.20536 -124.61296 4.59240 2.30109 -123.88232 711.81619
|
|
4390.0000 -129.11492 -123.42017 5.69475 2.28183 -124.15413 715.40618
|
|
4395.0000 -128.91092 -123.55662 5.35430 2.30591 -123.81436 722.39613
|
|
4400.0000 -128.22557 -123.45711 4.76847 2.34894 -123.20718 769.59643
|
|
4405.0000 -128.54522 -124.13250 4.41272 2.34577 -123.25187 747.25452
|
|
4410.0000 -129.24064 -124.54655 4.69408 2.26143 -124.44199 670.02295
|
|
4415.0000 -130.56667 -125.85843 4.70824 2.20267 -125.27105 653.52305
|
|
4420.0000 -129.26294 -125.38709 3.87586 2.18389 -125.53596 637.08362
|
|
4425.0000 -129.13682 -124.32104 4.81578 2.23411 -124.82744 673.83671
|
|
4430.0000 -128.44413 -123.93726 4.50687 2.30003 -123.89733 729.72093
|
|
4435.0000 -129.26488 -124.83238 4.43251 2.31202 -123.72810 726.93766
|
|
4440.0000 -129.65190 -124.31185 5.34005 2.28152 -124.15844 695.42395
|
|
4445.0000 -129.82447 -124.87184 4.95263 2.22036 -125.02149 687.76808
|
|
4450.0000 -130.58128 -126.37189 4.20939 2.22099 -125.01248 690.47205
|
|
4455.0000 -130.79160 -126.84095 3.95065 2.10756 -126.61302 592.96930
|
|
4460.0000 -128.64448 -124.73821 3.90627 2.16686 -125.77629 609.55408
|
|
4465.0000 -128.90777 -123.78886 5.11891 2.24779 -124.63440 642.92653
|
|
4470.0000 -128.52953 -123.99953 4.53000 2.28353 -124.13018 680.48730
|
|
4475.0000 -128.46810 -122.82190 5.64620 2.35406 -123.13490 761.84709
|
|
4480.0000 -128.98173 -123.64680 5.33493 2.29842 -123.92002 703.42095
|
|
4485.0000 -129.51635 -124.63065 4.88570 2.30109 -123.88242 718.15899
|
|
4490.0000 -128.37451 -123.85913 4.51538 2.30291 -123.85672 722.80781
|
|
4495.0000 -128.85685 -123.21846 5.63839 2.34745 -123.22825 731.57793
|
|
4500.0000 -129.57990 -124.90608 4.67383 2.29994 -123.89852 723.96372
|
|
FREEZING PROCESS: loop number 19 T-loop= 669.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 669.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.80962 -1.83565 -0.12885
|
|
force_rgl> df(natom) -0.14271 -0.25990 0.85850
|
|
4505.0000 -129.41162 -124.70041 4.71122 2.24448 -124.68116 681.97918
|
|
4510.0000 -128.60325 -124.87260 3.73065 2.24349 -124.69504 647.04967
|
|
4515.0000 -129.55735 -124.87262 4.68474 2.22010 -125.02515 653.27492
|
|
4520.0000 -129.80142 -125.53509 4.26632 2.24689 -124.64708 659.70702
|
|
4525.0000 -130.14536 -125.88454 4.26082 2.17864 -125.61010 622.87206
|
|
4530.0000 -128.44239 -123.64923 4.79316 2.22238 -124.99288 684.33724
|
|
4535.0000 -130.20221 -125.06831 5.13390 2.22150 -125.00537 635.66691
|
|
4540.0000 -128.83634 -124.89704 3.93929 2.22843 -124.90752 676.12066
|
|
4545.0000 -129.34802 -124.41626 4.93176 2.26583 -124.37987 734.11625
|
|
4550.0000 -129.55232 -125.20678 4.34554 2.25425 -124.54331 729.66978
|
|
4555.0000 -129.97027 -125.75064 4.21963 2.16210 -125.84350 633.13768
|
|
4560.0000 -130.89203 -125.89876 4.99328 2.15781 -125.90393 645.22355
|
|
4565.0000 -130.35052 -124.87214 5.47838 2.16805 -125.75954 636.68877
|
|
4570.0000 -129.94299 -125.41126 4.53173 2.20022 -125.30563 669.49354
|
|
4575.0000 -128.55840 -124.47852 4.07988 2.23884 -124.76062 666.74387
|
|
4580.0000 -129.78956 -125.97677 3.81279 2.22958 -124.89134 675.17551
|
|
4585.0000 -130.65357 -126.41482 4.23876 2.16745 -125.76795 616.69349
|
|
4590.0000 -130.03316 -125.30370 4.72946 2.16325 -125.82719 644.95319
|
|
4595.0000 -130.94337 -126.16006 4.78331 2.13978 -126.15845 610.86035
|
|
4600.0000 -128.90509 -123.63797 5.26712 2.20383 -125.25470 654.50382
|
|
4605.0000 -128.63965 -123.97259 4.66705 2.30614 -123.81106 696.07593
|
|
4610.0000 -129.63053 -124.93696 4.69357 2.33358 -123.42387 724.79093
|
|
4615.0000 -129.57134 -124.44919 5.12215 2.26135 -124.44313 693.53852
|
|
4620.0000 -130.33432 -125.71698 4.61734 2.23875 -124.76199 655.14375
|
|
4625.0000 -129.58012 -125.15684 4.42328 2.18682 -125.49466 613.93185
|
|
4630.0000 -130.07144 -124.40871 5.66273 2.22072 -125.01628 672.11121
|
|
4635.0000 -129.75402 -124.94709 4.80693 2.26801 -124.34907 706.52378
|
|
4640.0000 -129.45633 -125.84941 3.60692 2.17659 -125.63907 620.49623
|
|
4645.0000 -129.11618 -124.50952 4.60666 2.20683 -125.21227 645.59355
|
|
4650.0000 -130.19191 -124.71812 5.47379 2.26728 -124.35941 705.93130
|
|
4655.0000 -130.02863 -125.19147 4.83716 2.15130 -125.99589 629.14775
|
|
4660.0000 -129.86790 -125.03845 4.82945 2.21324 -125.12194 663.43738
|
|
4665.0000 -128.16580 -124.14090 4.02490 2.25091 -124.59031 665.58703
|
|
4670.0000 -129.43617 -124.12050 5.31568 2.27022 -124.31787 715.16316
|
|
4675.0000 -128.83524 -124.62797 4.20727 2.26342 -124.41386 684.54984
|
|
4680.0000 -131.19178 -126.94148 4.25030 2.16050 -125.86598 622.28734
|
|
4685.0000 -130.53298 -125.83439 4.69860 2.15916 -125.88497 619.14287
|
|
4690.0000 -129.47049 -124.70736 4.76313 2.16365 -125.82164 639.82230
|
|
4695.0000 -129.79894 -124.63122 5.16771 2.26088 -124.44965 718.82896
|
|
4700.0000 -129.98964 -125.87849 4.11115 2.20737 -125.20472 666.69218
|
|
4705.0000 -130.67401 -126.11359 4.56041 2.15189 -125.98754 620.49785
|
|
4710.0000 -130.27412 -125.55224 4.72188 2.17161 -125.70923 641.81623
|
|
4715.0000 -129.49577 -125.16202 4.33375 2.17390 -125.67697 647.77748
|
|
4720.0000 -128.25086 -123.58876 4.66211 2.26204 -124.43332 709.85895
|
|
4725.0000 -129.33500 -124.85625 4.47875 2.26196 -124.43450 677.82825
|
|
4730.0000 -129.19532 -124.27602 4.91929 2.23350 -124.83606 678.26076
|
|
4735.0000 -128.98394 -124.37311 4.61084 2.24465 -124.67874 662.48170
|
|
4740.0000 -129.12515 -124.59277 4.53238 2.27910 -124.19262 707.59277
|
|
4745.0000 -129.13200 -124.49085 4.64115 2.25691 -124.50578 693.35016
|
|
4750.0000 -128.81542 -123.53220 5.28321 2.28734 -124.07638 725.03697
|
|
FREEZING PROCESS: loop number 20 T-loop= 644.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 644.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.99782 0.47381 -1.80667
|
|
force_rgl> df(natom) 1.72395 0.75489 1.43668
|
|
4755.0000 -129.10156 -125.14697 3.95459 2.25954 -124.46867 676.53750
|
|
4760.0000 -129.76919 -125.31212 4.45707 2.22705 -124.92709 638.35420
|
|
4765.0000 -130.28413 -124.41469 5.86943 2.25349 -124.55400 691.98638
|
|
4770.0000 -130.04608 -125.91004 4.13604 2.23196 -124.85776 671.29954
|
|
4775.0000 -130.27224 -126.25727 4.01496 2.15478 -125.94681 616.69001
|
|
4780.0000 -130.86396 -127.01705 3.84691 2.10631 -126.63065 557.15162
|
|
4785.0000 -130.26762 -126.04765 4.21997 2.13180 -126.27102 595.45318
|
|
4790.0000 -129.90843 -125.93096 3.97748 2.19574 -125.36886 642.18271
|
|
4795.0000 -128.67995 -123.79599 4.88396 2.22134 -125.00756 634.95621
|
|
4800.0000 -128.55079 -123.73963 4.81115 2.32234 -123.58248 710.32032
|
|
4805.0000 -129.83167 -124.79454 5.03712 2.25776 -124.49373 676.44865
|
|
4810.0000 -129.72569 -124.70369 5.02199 2.23170 -124.86136 660.10844
|
|
4815.0000 -129.99829 -125.47165 4.52664 2.23947 -124.75183 655.38838
|
|
4820.0000 -128.52964 -124.58643 3.94321 2.17494 -125.66228 606.72990
|
|
4825.0000 -130.32168 -125.71706 4.60463 2.23821 -124.76955 661.10879
|
|
4830.0000 -129.35438 -125.24414 4.11024 2.20804 -125.19524 681.07393
|
|
4835.0000 -129.42617 -124.51330 4.91287 2.17115 -125.71571 647.65757
|
|
4840.0000 -130.45857 -126.19195 4.26662 2.19713 -125.34925 657.72888
|
|
4845.0000 -130.32729 -126.47160 3.85569 2.12344 -126.38899 593.46011
|
|
4850.0000 -130.22024 -126.26425 3.95600 2.12650 -126.34578 590.01374
|
|
4855.0000 -130.31042 -125.50936 4.80106 2.15659 -125.92123 618.78218
|
|
4860.0000 -130.71295 -126.00169 4.71126 2.14496 -126.08534 618.70613
|
|
4865.0000 -129.79933 -125.76382 4.03551 2.16512 -125.80085 615.37628
|
|
4870.0000 -131.21953 -127.09706 4.12247 2.11678 -126.48285 580.90412
|
|
4875.0000 -129.49409 -124.88104 4.61305 2.17256 -125.69593 649.29112
|
|
4880.0000 -129.75658 -125.61231 4.14427 2.20906 -125.18082 662.99480
|
|
4885.0000 -130.61039 -126.48756 4.12284 2.11467 -126.51266 556.56362
|
|
4890.0000 -129.60355 -124.86723 4.73631 2.18560 -125.51185 650.33003
|
|
4895.0000 -128.68984 -124.44091 4.24893 2.27026 -124.31739 704.07359
|
|
4900.0000 -130.02128 -125.50390 4.51737 2.23310 -124.84167 647.89223
|
|
4905.0000 -130.04421 -125.65495 4.38926 2.20228 -125.27657 640.86775
|
|
4910.0000 -129.79678 -125.52994 4.26684 2.18349 -125.54161 624.01864
|
|
4915.0000 -128.76515 -124.84811 3.91704 2.18425 -125.53087 635.30288
|
|
4920.0000 -130.22181 -126.76094 3.46087 2.15095 -126.00073 610.81656
|
|
4925.0000 -129.26184 -125.02271 4.23912 2.15822 -125.89815 612.51581
|
|
4930.0000 -128.24018 -124.00837 4.23181 2.27728 -124.21836 688.99495
|
|
4935.0000 -128.66358 -123.45943 5.20416 2.28501 -124.10928 692.07860
|
|
4940.0000 -129.49608 -125.64492 3.85116 2.24829 -124.62728 658.32527
|
|
4945.0000 -130.56442 -125.89670 4.66771 2.18830 -125.47385 627.47629
|
|
4950.0000 -129.39210 -124.98573 4.40637 2.17752 -125.62589 644.02828
|
|
4955.0000 -130.16540 -125.96534 4.20006 2.20646 -125.21758 650.90884
|
|
4960.0000 -129.61852 -125.10483 4.51369 2.18820 -125.47525 613.59534
|
|
4965.0000 -129.77668 -125.56127 4.21541 2.20005 -125.30805 658.44985
|
|
4970.0000 -129.48609 -125.69268 3.79341 2.12956 -126.30253 620.80285
|
|
4975.0000 -131.70441 -127.20111 4.50330 2.13605 -126.21101 604.71632
|
|
4980.0000 -130.73181 -127.41668 3.31513 2.07245 -127.10843 567.31161
|
|
4985.0000 -129.71907 -125.98311 3.73596 2.14172 -126.13102 603.33079
|
|
4990.0000 -130.32522 -125.82717 4.49805 2.12684 -126.34091 600.94845
|
|
4995.0000 -129.46096 -125.03879 4.42218 2.16932 -125.74160 615.69189
|
|
5000.0000 -128.24746 -124.57907 3.66839 2.25554 -124.52505 666.03777
|
|
FREEZING PROCESS: loop number 21 T-loop= 619.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 619.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.64657 -2.93520 1.55413
|
|
force_rgl> df(natom) 1.06953 -2.83493 4.08403
|
|
5005.0000 -130.19312 -125.98926 4.20385 2.22851 -124.90638 672.52148
|
|
5010.0000 -129.64033 -125.32219 4.31814 2.16995 -125.73268 600.31155
|
|
5015.0000 -130.51951 -126.14843 4.37108 2.17938 -125.59964 627.71020
|
|
5020.0000 -130.54468 -126.38121 4.16347 2.13485 -126.22788 596.46067
|
|
5025.0000 -130.18190 -125.94606 4.23584 2.15348 -125.96507 600.56829
|
|
5030.0000 -129.90049 -125.12864 4.77185 2.16474 -125.80615 629.86885
|
|
5035.0000 -128.44570 -125.09513 3.35057 2.19812 -125.33528 632.50919
|
|
5040.0000 -129.15808 -125.81194 3.34613 2.16234 -125.84003 601.97602
|
|
5045.0000 -130.02055 -126.25055 3.77000 2.13568 -126.21621 562.71605
|
|
5050.0000 -130.07087 -125.66599 4.40488 2.13821 -126.18050 578.10437
|
|
5055.0000 -129.92666 -125.75349 4.17317 2.13298 -126.25431 579.32403
|
|
5060.0000 -129.88210 -126.10650 3.77560 2.12533 -126.36227 571.16786
|
|
5065.0000 -129.57317 -126.18065 3.39252 2.15375 -125.96130 625.39145
|
|
5070.0000 -129.95441 -125.65422 4.30019 2.15553 -125.93622 634.34109
|
|
5075.0000 -130.87468 -126.55046 4.32422 2.14166 -126.13185 622.33443
|
|
5080.0000 -130.19976 -125.65045 4.54931 2.16102 -125.85872 612.70083
|
|
5085.0000 -129.58380 -124.91106 4.67273 2.19096 -125.43622 635.31887
|
|
5090.0000 -129.96534 -125.15798 4.80737 2.21862 -125.04597 663.68242
|
|
5095.0000 -128.95838 -124.31806 4.64032 2.21694 -125.06965 657.38031
|
|
5100.0000 -128.38684 -123.61676 4.77007 2.30195 -123.87016 715.50340
|
|
5105.0000 -128.88548 -125.13668 3.74881 2.24106 -124.72934 663.57319
|
|
5110.0000 -130.72173 -126.69128 4.03045 2.16441 -125.81087 610.19206
|
|
5115.0000 -129.10362 -125.74411 3.35952 2.14650 -126.06352 592.79115
|
|
5120.0000 -129.13268 -124.90251 4.23017 2.18387 -125.53630 597.89846
|
|
5125.0000 -129.45706 -125.68461 3.77244 2.17334 -125.68491 605.11684
|
|
5130.0000 -128.93246 -124.92016 4.01230 2.18930 -125.45962 631.58170
|
|
5135.0000 -129.97138 -125.25962 4.71176 2.25260 -124.56648 706.95749
|
|
5140.0000 -129.75475 -125.34584 4.40891 2.20961 -125.17316 648.31334
|
|
5145.0000 -130.14052 -125.79789 4.34263 2.18785 -125.48016 622.48066
|
|
5150.0000 -130.36265 -126.47015 3.89250 2.13420 -126.23711 605.40080
|
|
5155.0000 -130.52305 -125.56020 4.96285 2.13813 -126.18169 589.51368
|
|
5160.0000 -128.35577 -123.64009 4.71568 2.23188 -124.85890 683.41310
|
|
5165.0000 -129.60085 -124.22037 5.38048 2.30611 -123.81153 747.84653
|
|
5170.0000 -130.31777 -125.86996 4.44781 2.19299 -125.40763 608.43250
|
|
5175.0000 -129.77505 -126.00970 3.76535 2.15760 -125.90698 617.43190
|
|
5180.0000 -129.99327 -125.35960 4.63367 2.13325 -126.25054 595.66997
|
|
5185.0000 -129.20680 -124.40301 4.80379 2.21544 -125.09081 656.95710
|
|
5190.0000 -130.20380 -126.35065 3.85315 2.16011 -125.87150 630.43860
|
|
5195.0000 -130.24732 -125.66933 4.57800 2.12763 -126.32988 582.69267
|
|
5200.0000 -129.72850 -125.30195 4.42655 2.19299 -125.40755 657.15026
|
|
5205.0000 -130.36434 -126.40882 3.95552 2.19346 -125.40101 627.98987
|
|
5210.0000 -130.50759 -126.61168 3.89592 2.10228 -126.68752 553.14627
|
|
5215.0000 -129.23843 -125.23189 4.00654 2.16004 -125.87252 611.61337
|
|
5220.0000 -129.86299 -124.62499 5.23800 2.20836 -125.19072 612.78048
|
|
5225.0000 -129.92780 -124.90749 5.02032 2.22655 -124.93415 648.90262
|
|
5230.0000 -129.56723 -125.82127 3.74596 2.17592 -125.64845 604.91279
|
|
5235.0000 -130.48712 -126.21607 4.27105 2.12919 -126.30776 580.12698
|
|
5240.0000 -129.76577 -125.10904 4.65674 2.16851 -125.75302 618.36677
|
|
5245.0000 -130.53909 -125.60865 4.93044 2.17675 -125.63679 640.28049
|
|
5250.0000 -130.75473 -127.12908 3.62565 2.13248 -126.26141 584.79193
|
|
FREEZING PROCESS: loop number 22 T-loop= 594.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 594.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.44559 -2.41946 -2.41993
|
|
force_rgl> df(natom) -0.69500 -1.42226 2.24429
|
|
5255.0000 -130.47022 -126.67165 3.79857 2.09921 -126.73075 559.72082
|
|
5260.0000 -130.14045 -127.02112 3.11932 2.09791 -126.74909 553.36274
|
|
5265.0000 -130.35686 -125.96417 4.39270 2.10162 -126.69685 563.47152
|
|
5270.0000 -130.30028 -126.39733 3.90295 2.20457 -125.24420 632.21737
|
|
5275.0000 -129.75216 -125.59011 4.16205 2.14589 -126.07219 602.87985
|
|
5280.0000 -129.92672 -126.43331 3.49342 2.15446 -125.95124 593.79232
|
|
5285.0000 -131.08441 -126.61923 4.46518 2.10548 -126.64241 559.46095
|
|
5290.0000 -131.34774 -127.68503 3.66271 2.07861 -127.02142 568.59077
|
|
5295.0000 -130.49292 -126.93380 3.55912 2.05011 -127.42353 546.36844
|
|
5300.0000 -129.71804 -125.80961 3.90843 2.15340 -125.96623 610.89815
|
|
5305.0000 -130.51411 -126.16404 4.35007 2.14839 -126.03696 598.22200
|
|
5310.0000 -129.85505 -126.01421 3.84084 2.12882 -126.31308 565.09126
|
|
5315.0000 -130.47348 -126.74016 3.73333 2.10454 -126.65561 564.17931
|
|
5320.0000 -131.15704 -127.22081 3.93623 2.08628 -126.91324 600.67821
|
|
5325.0000 -131.13158 -127.29490 3.83668 2.04936 -127.43424 580.05386
|
|
5330.0000 -130.44485 -126.89032 3.55453 2.09536 -126.78514 566.16920
|
|
5335.0000 -129.89765 -125.46030 4.43735 2.16275 -125.83429 626.32375
|
|
5340.0000 -129.94440 -126.34212 3.60228 2.16001 -125.87300 631.67530
|
|
5345.0000 -129.99840 -125.25013 4.74827 2.14618 -126.06807 628.67870
|
|
5350.0000 -129.86535 -125.37884 4.48651 2.18025 -125.58740 628.50949
|
|
5355.0000 -129.60162 -125.68364 3.91798 2.19105 -125.43497 623.71164
|
|
5360.0000 -129.79425 -125.73351 4.06074 2.14159 -126.13282 568.22565
|
|
5365.0000 -129.89281 -126.02753 3.86528 2.16047 -125.86643 600.43235
|
|
5370.0000 -130.36744 -125.87484 4.49259 2.13680 -126.20048 597.70265
|
|
5375.0000 -130.20573 -125.44008 4.76565 2.17197 -125.70415 638.97970
|
|
5380.0000 -130.74970 -126.95864 3.79106 2.11280 -126.53900 599.90203
|
|
5385.0000 -130.48196 -126.31993 4.16202 2.13832 -126.17900 586.57119
|
|
5390.0000 -130.54705 -126.15890 4.38815 2.12254 -126.40164 598.05812
|
|
5395.0000 -130.05134 -125.86750 4.18384 2.14080 -126.14395 615.68741
|
|
5400.0000 -129.37368 -125.50511 3.86857 2.16465 -125.80745 628.06222
|
|
5405.0000 -130.66051 -126.63233 4.02819 2.13844 -126.17735 579.54968
|
|
5410.0000 -130.08316 -125.82464 4.25852 2.12512 -126.36529 586.38520
|
|
5415.0000 -129.17236 -124.68275 4.48961 2.21242 -125.13350 631.10681
|
|
5420.0000 -129.10954 -125.28713 3.82241 2.19789 -125.33853 635.81799
|
|
5425.0000 -130.44619 -125.97875 4.46744 2.16403 -125.81629 605.05396
|
|
5430.0000 -130.63103 -126.32195 4.30908 2.15481 -125.94625 615.48567
|
|
5435.0000 -131.54564 -127.87214 3.67350 2.09607 -126.77509 564.94147
|
|
5440.0000 -130.11815 -126.40399 3.71415 2.06493 -127.21450 555.76014
|
|
5445.0000 -130.36177 -126.47010 3.89168 2.13297 -126.25453 615.10171
|
|
5450.0000 -130.98023 -126.91302 4.06721 2.08490 -126.93266 559.88653
|
|
5455.0000 -131.42097 -127.32729 4.09367 2.07485 -127.07450 562.09416
|
|
5460.0000 -130.51251 -126.71298 3.79954 2.07506 -127.07160 555.40622
|
|
5465.0000 -129.42604 -125.64461 3.78143 2.13716 -126.19542 586.06716
|
|
5470.0000 -129.73072 -125.31387 4.41686 2.21586 -125.08491 637.82921
|
|
5475.0000 -129.93533 -125.86017 4.07515 2.17662 -125.63853 647.54935
|
|
5480.0000 -130.51663 -125.87500 4.64163 2.17335 -125.68466 621.81338
|
|
5485.0000 -130.22930 -126.47855 3.75075 2.12934 -126.30567 574.11046
|
|
5490.0000 -129.94254 -126.36900 3.57354 2.15259 -125.97766 607.90285
|
|
5495.0000 -130.65243 -127.19476 3.45767 2.12288 -126.39689 563.64807
|
|
5500.0000 -130.43039 -126.37924 4.05115 2.08151 -126.98057 557.52611
|
|
FREEZING PROCESS: loop number 23 T-loop= 569.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 569.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 6.13735 0.40080 2.82101
|
|
force_rgl> df(natom) -0.00321 -1.84928 -0.27721
|
|
5505.0000 -129.87564 -126.00669 3.86896 2.15402 -125.95753 624.63129
|
|
5510.0000 -130.46239 -126.69805 3.76434 2.16096 -125.85948 626.38380
|
|
5515.0000 -131.50590 -127.37900 4.12690 2.08631 -126.91279 553.83065
|
|
5520.0000 -131.63406 -127.10697 4.52709 2.08927 -126.87106 564.43097
|
|
5525.0000 -131.04645 -126.80414 4.24232 2.09683 -126.76434 593.75195
|
|
5530.0000 -131.06263 -127.33582 3.72681 2.05503 -127.35420 535.29107
|
|
5535.0000 -129.88529 -126.26519 3.62010 2.04622 -127.47849 538.61337
|
|
5540.0000 -130.84781 -126.51709 4.33071 2.13374 -126.24356 601.39026
|
|
5545.0000 -130.21372 -126.30836 3.90537 2.14644 -126.06435 586.18836
|
|
5550.0000 -130.58850 -127.02618 3.56232 2.11750 -126.47279 577.99681
|
|
5555.0000 -129.83207 -126.27795 3.55412 2.12847 -126.31799 586.33249
|
|
5560.0000 -130.13804 -126.45261 3.68543 2.12805 -126.32389 555.47724
|
|
5565.0000 -130.64770 -126.65847 3.98923 2.09680 -126.76485 571.03268
|
|
5570.0000 -130.24683 -126.40637 3.84045 2.12570 -126.35705 610.53726
|
|
5575.0000 -130.81873 -127.00325 3.81548 2.10754 -126.61329 589.06459
|
|
5580.0000 -129.26651 -125.64517 3.62134 2.13190 -126.26955 590.33393
|
|
5585.0000 -130.41162 -125.64939 4.76223 2.16159 -125.85068 611.14627
|
|
5590.0000 -129.98729 -125.77055 4.21675 2.17062 -125.72322 632.28272
|
|
5595.0000 -130.83438 -127.22072 3.61366 2.08325 -126.95605 563.41636
|
|
5600.0000 -131.22555 -127.73921 3.48634 2.02573 -127.76759 519.11374
|
|
5605.0000 -131.49655 -128.01782 3.47873 2.03956 -127.57249 529.80235
|
|
5610.0000 -130.74105 -126.83102 3.91003 2.07335 -127.09572 556.46939
|
|
5615.0000 -130.27120 -126.36041 3.91079 2.12197 -126.40962 572.50034
|
|
5620.0000 -130.62057 -127.11203 3.50854 2.08918 -126.87237 549.04630
|
|
5625.0000 -130.93096 -126.44106 4.48990 2.08270 -126.96371 561.75591
|
|
5630.0000 -129.43096 -126.11225 3.31871 2.12380 -126.38393 591.76927
|
|
5635.0000 -129.63581 -126.22633 3.40949 2.14376 -126.10223 585.52417
|
|
5640.0000 -130.99966 -127.56868 3.43098 2.06483 -127.21590 574.19243
|
|
5645.0000 -130.87849 -127.15743 3.72107 2.03492 -127.63796 566.04923
|
|
5650.0000 -131.53060 -127.49001 4.04059 2.03268 -127.66949 553.57142
|
|
5655.0000 -131.82704 -127.58668 4.24037 2.03787 -127.59634 550.88454
|
|
5660.0000 -131.48564 -127.65481 3.83083 2.02671 -127.75375 539.32940
|
|
5665.0000 -130.87223 -127.40138 3.47084 2.05332 -127.37828 557.70549
|
|
5670.0000 -131.24622 -127.27996 3.96626 2.03576 -127.62608 522.95201
|
|
5675.0000 -130.39991 -126.86018 3.53973 2.04982 -127.42769 527.05297
|
|
5680.0000 -130.94539 -127.07986 3.86552 2.08311 -126.95792 559.66312
|
|
5685.0000 -130.66458 -126.39433 4.27025 2.08396 -126.94602 545.40674
|
|
5690.0000 -130.81182 -126.85259 3.95923 2.10147 -126.69892 580.23845
|
|
5695.0000 -131.41300 -128.01379 3.39920 2.05430 -127.36452 535.84459
|
|
5700.0000 -131.77598 -127.78879 3.98719 2.01616 -127.90258 516.27950
|
|
5705.0000 -131.69454 -127.72465 3.96989 2.02719 -127.74705 537.07489
|
|
5710.0000 -131.76857 -127.84753 3.92103 2.05276 -127.38623 577.01516
|
|
5715.0000 -132.97724 -128.69125 4.28599 1.99611 -128.18558 561.83424
|
|
5720.0000 -131.63215 -127.23837 4.39378 2.01203 -127.96091 579.13955
|
|
5725.0000 -130.15159 -126.75395 3.39764 2.07854 -127.02245 591.88615
|
|
5730.0000 -130.59695 -126.89629 3.70066 2.11257 -126.54229 561.14117
|
|
5735.0000 -130.49619 -126.03951 4.45668 2.09508 -126.78911 546.81158
|
|
5740.0000 -131.13018 -126.73772 4.39246 2.11429 -126.51806 590.40284
|
|
5745.0000 -132.32935 -128.10975 4.21960 2.05653 -127.33302 591.87666
|
|
5750.0000 -131.66107 -128.21526 3.44581 2.02972 -127.71126 565.96143
|
|
FREEZING PROCESS: loop number 24 T-loop= 544.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 544.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.55431 2.70944 -0.94546
|
|
force_rgl> df(natom) -0.81970 -0.50292 -1.08717
|
|
5755.0000 -132.13664 -127.76054 4.37609 2.01891 -127.86384 567.87813
|
|
5760.0000 -132.72863 -129.62417 3.10446 1.95542 -128.75962 542.90912
|
|
5765.0000 -133.06527 -129.62221 3.44306 1.89790 -129.57123 505.89575
|
|
5770.0000 -132.86168 -129.09350 3.76818 1.94296 -128.93546 525.12657
|
|
5775.0000 -133.06365 -129.94549 3.11816 1.89060 -129.67427 483.78138
|
|
5780.0000 -133.09078 -129.28400 3.80679 1.87984 -129.82600 474.01521
|
|
5785.0000 -132.41882 -128.84895 3.56987 1.94095 -128.96378 533.39335
|
|
5790.0000 -132.74558 -129.15868 3.58690 1.95269 -128.79819 546.88154
|
|
5795.0000 -133.42537 -130.25676 3.16861 1.91294 -129.35906 514.13893
|
|
5800.0000 -132.80987 -129.77870 3.03116 1.85508 -130.17546 451.97733
|
|
5805.0000 -131.88860 -128.16045 3.72815 1.93848 -128.99865 518.63465
|
|
5810.0000 -132.66575 -128.95576 3.70999 1.97383 -128.49992 526.13883
|
|
5815.0000 -132.33510 -128.77361 3.56148 1.94845 -128.85801 526.16721
|
|
5820.0000 -132.30384 -128.96294 3.34089 1.93685 -129.02160 526.24415
|
|
5825.0000 -131.82851 -127.81689 4.01162 1.98372 -128.36038 562.81158
|
|
5830.0000 -132.05705 -127.52262 4.53444 2.04943 -127.43323 574.90961
|
|
5835.0000 -132.22174 -128.21520 4.00654 2.03006 -127.70647 584.42652
|
|
5840.0000 -131.76689 -127.33545 4.43144 2.01986 -127.85043 595.55503
|
|
5845.0000 -132.49351 -129.11113 3.38238 1.99529 -128.19703 583.07223
|
|
5850.0000 -132.33694 -128.81667 3.52027 1.95926 -128.70540 550.02738
|
|
5855.0000 -132.86504 -129.36767 3.49737 1.92434 -129.19815 518.68989
|
|
5860.0000 -132.61403 -129.33459 3.27944 1.92193 -129.23217 521.85554
|
|
5865.0000 -132.76356 -129.68941 3.07415 1.91367 -129.34875 501.87588
|
|
5870.0000 -132.85514 -129.92696 2.92819 1.91089 -129.38789 509.56578
|
|
5875.0000 -132.90786 -129.27422 3.63364 1.87909 -129.83665 479.54577
|
|
5880.0000 -132.65751 -129.05148 3.60603 1.92799 -129.14671 515.14974
|
|
5885.0000 -132.76320 -129.43037 3.33283 1.92183 -129.23359 518.41837
|
|
5890.0000 -131.83730 -128.55398 3.28332 1.94854 -128.85679 529.24452
|
|
5895.0000 -131.62247 -128.32703 3.29544 1.99820 -128.15598 579.10111
|
|
5900.0000 -131.79900 -127.57510 4.22389 1.99583 -128.18941 551.08737
|
|
5905.0000 -131.87657 -127.28647 4.59010 2.06166 -127.26057 618.38242
|
|
5910.0000 -132.46137 -128.41748 4.04390 2.01529 -127.91491 605.14590
|
|
5915.0000 -131.14946 -127.64713 3.50233 1.97714 -128.45323 526.09388
|
|
5920.0000 -130.62879 -127.12034 3.50845 2.06213 -127.25405 556.44698
|
|
5925.0000 -131.22512 -127.60394 3.62117 2.05421 -127.36573 590.14566
|
|
5930.0000 -130.15025 -126.37442 3.77583 2.08294 -126.96039 576.11081
|
|
5935.0000 -131.50511 -127.91336 3.59175 2.08638 -126.91187 544.30885
|
|
5940.0000 -130.26708 -127.39222 2.87486 2.05958 -127.28996 528.95111
|
|
5945.0000 -130.69434 -127.39013 3.30421 2.04964 -127.43018 505.65386
|
|
5950.0000 -129.83593 -126.47153 3.36440 2.06328 -127.23783 510.68960
|
|
5955.0000 -130.46970 -126.07611 4.39359 2.15693 -125.91639 610.93671
|
|
5960.0000 -130.31926 -126.87405 3.44520 2.10297 -126.67780 563.72142
|
|
5965.0000 -131.26086 -127.21401 4.04685 2.05569 -127.34486 524.01914
|
|
5970.0000 -131.19540 -127.38176 3.81364 2.08646 -126.91077 579.87289
|
|
5975.0000 -131.00883 -127.58883 3.42000 2.04238 -127.53273 515.22768
|
|
5980.0000 -130.68284 -126.57695 4.10589 2.09618 -126.77354 557.74714
|
|
5985.0000 -130.42317 -126.53229 3.89088 2.07137 -127.12369 531.01486
|
|
5990.0000 -130.77753 -127.17741 3.60012 2.10836 -126.60170 606.14245
|
|
5995.0000 -130.83425 -127.23925 3.59500 2.06655 -127.19167 547.27788
|
|
6000.0000 -131.92547 -128.68305 3.24242 2.00204 -128.10181 489.70891
|
|
FREEZING PROCESS: loop number 25 T-loop= 519.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 519.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.92140 0.54940 0.21670
|
|
force_rgl> df(natom) -1.10301 -0.17612 -1.78928
|
|
6005.0000 -131.30656 -127.32803 3.97853 2.01056 -127.98169 507.90571
|
|
6010.0000 -130.64744 -127.12645 3.52099 2.07521 -127.06942 544.28209
|
|
6015.0000 -130.47434 -126.97346 3.50088 2.06626 -127.19579 534.75309
|
|
6020.0000 -131.37500 -127.84051 3.53450 2.05139 -127.40554 521.94368
|
|
6025.0000 -131.11117 -127.45307 3.65810 2.01369 -127.93746 509.58013
|
|
6030.0000 -131.87478 -128.15579 3.71900 2.02654 -127.75617 544.95958
|
|
6035.0000 -132.07784 -128.31320 3.76464 2.00071 -128.12057 524.79344
|
|
6040.0000 -131.92322 -128.62884 3.29438 1.96756 -128.58831 505.33360
|
|
6045.0000 -131.69784 -128.33392 3.36392 1.97496 -128.48391 500.48773
|
|
6050.0000 -131.28776 -128.42399 2.86376 1.99621 -128.18410 527.65287
|
|
6055.0000 -131.69843 -128.38894 3.30949 1.97846 -128.43460 495.26408
|
|
6060.0000 -132.59971 -129.50446 3.09526 1.97445 -128.49117 495.72587
|
|
6065.0000 -131.84778 -128.26008 3.58769 1.97531 -128.47904 493.72645
|
|
6070.0000 -131.59361 -128.31937 3.27424 1.98993 -128.27268 492.63223
|
|
6075.0000 -131.56345 -128.33742 3.22604 1.95986 -128.69702 476.42979
|
|
6080.0000 -132.26244 -129.11412 3.14832 1.93642 -129.02778 459.33771
|
|
6085.0000 -131.52752 -128.38270 3.14482 1.96555 -128.61674 474.23623
|
|
6090.0000 -131.77124 -128.56373 3.20751 1.97206 -128.52492 461.48115
|
|
6095.0000 -132.04321 -128.63677 3.40644 1.96197 -128.66716 468.90098
|
|
6100.0000 -132.91710 -129.42851 3.48859 1.92659 -129.16646 490.61425
|
|
6105.0000 -131.96014 -128.54288 3.41726 1.93153 -129.09669 495.23277
|
|
6110.0000 -131.10239 -128.07676 3.02563 1.97587 -128.47110 507.88287
|
|
6115.0000 -131.90001 -128.52875 3.37126 1.97481 -128.48602 491.08744
|
|
6120.0000 -131.69116 -127.72059 3.97057 2.00100 -128.11649 509.06740
|
|
6125.0000 -131.54753 -127.91778 3.62975 2.03012 -127.70567 544.43668
|
|
6130.0000 -131.23535 -127.93505 3.30030 2.01676 -127.89415 524.80987
|
|
6135.0000 -131.29951 -127.74857 3.55093 2.01951 -127.85532 495.25370
|
|
6140.0000 -131.90204 -127.94917 3.95288 2.01122 -127.97227 499.11063
|
|
6145.0000 -131.74285 -127.18227 4.56057 2.02792 -127.73675 517.97942
|
|
6150.0000 -131.30101 -127.93271 3.36829 2.03105 -127.69253 501.93597
|
|
6155.0000 -131.44235 -127.84589 3.59646 2.00855 -128.00997 508.16053
|
|
6160.0000 -131.34669 -127.80472 3.54197 2.00236 -128.09741 487.24232
|
|
6165.0000 -130.80144 -127.54706 3.25437 2.02116 -127.83211 523.81387
|
|
6170.0000 -131.87121 -128.13339 3.73782 2.03652 -127.61529 529.69436
|
|
6175.0000 -131.51254 -127.36233 4.15021 2.01301 -127.94710 511.91507
|
|
6180.0000 -131.16812 -128.01427 3.15384 2.01445 -127.92669 501.47325
|
|
6185.0000 -130.90928 -127.10185 3.80743 2.07961 -127.00734 543.88144
|
|
6190.0000 -130.66310 -127.68543 2.97767 2.05063 -127.41633 531.72989
|
|
6195.0000 -131.85957 -128.31582 3.54375 2.00821 -128.01478 502.28762
|
|
6200.0000 -131.36778 -128.20957 3.15821 2.00036 -128.12557 499.95636
|
|
6205.0000 -130.92094 -128.09399 2.82695 2.01254 -127.95371 507.07648
|
|
6210.0000 -132.52913 -128.94745 3.58168 2.01451 -127.92595 514.38856
|
|
6215.0000 -130.79758 -126.75565 4.04193 2.05937 -127.29294 544.82391
|
|
6220.0000 -130.18112 -126.71304 3.46808 2.09202 -126.83228 522.70872
|
|
6225.0000 -131.33975 -127.86648 3.47327 2.06661 -127.19082 524.80882
|
|
6230.0000 -131.18027 -127.54033 3.63993 2.05635 -127.33548 511.74850
|
|
6235.0000 -130.89551 -127.19688 3.69863 2.05570 -127.34479 531.90867
|
|
6240.0000 -131.48440 -127.12063 4.36378 2.05242 -127.39100 548.26092
|
|
6245.0000 -132.50804 -128.75345 3.75459 2.02390 -127.79337 557.16296
|
|
6250.0000 -132.28139 -129.46930 2.81209 1.94248 -128.94228 507.47041
|
|
FREEZING PROCESS: loop number 26 T-loop= 494.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 494.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.38572 3.09887 -0.40642
|
|
force_rgl> df(natom) 0.71457 -2.95366 1.09960
|
|
6255.0000 -132.49575 -130.01780 2.47795 1.88563 -129.74437 479.54457
|
|
6260.0000 -133.07213 -130.16662 2.90551 1.87627 -129.87648 475.12439
|
|
6265.0000 -132.98806 -129.44695 3.54111 1.87604 -129.87964 473.24241
|
|
6270.0000 -132.65566 -129.15157 3.50410 1.90137 -129.52225 491.52778
|
|
6275.0000 -132.73483 -129.36136 3.37346 1.91887 -129.27530 521.86294
|
|
6280.0000 -132.75055 -129.86017 2.89038 1.89495 -129.61283 495.67655
|
|
6285.0000 -133.08124 -129.74733 3.33391 1.87533 -129.88970 479.93624
|
|
6290.0000 -133.47107 -130.49971 2.97136 1.84733 -130.28479 453.72859
|
|
6295.0000 -133.26822 -130.20254 3.06568 1.81109 -130.79603 412.41494
|
|
6300.0000 -133.76446 -130.43907 3.32538 1.87312 -129.92088 473.29250
|
|
6305.0000 -133.17552 -130.06162 3.11389 1.88265 -129.78644 478.06583
|
|
6310.0000 -132.64744 -129.58852 3.05893 1.89422 -129.62317 493.24839
|
|
6315.0000 -133.56364 -130.11717 3.44647 1.90543 -129.46501 494.41454
|
|
6320.0000 -132.73709 -130.05628 2.68081 1.86665 -130.01211 464.96742
|
|
6325.0000 -133.82649 -130.42619 3.40030 1.83935 -130.39729 434.12004
|
|
6330.0000 -132.77278 -130.13030 2.64248 1.84650 -130.29642 446.64287
|
|
6335.0000 -133.51250 -130.69775 2.81476 1.84035 -130.38323 427.13997
|
|
6340.0000 -133.07810 -129.83395 3.24414 1.84167 -130.36458 442.74801
|
|
6345.0000 -133.06065 -129.37313 3.68752 1.87043 -129.95886 473.25813
|
|
6350.0000 -132.99908 -129.26598 3.73310 1.91842 -129.28166 510.83275
|
|
6355.0000 -133.58681 -130.06999 3.51682 1.89377 -129.62947 484.39346
|
|
6360.0000 -133.19921 -130.06695 3.13225 1.87048 -129.95815 473.35234
|
|
6365.0000 -132.80268 -128.66450 4.13818 1.89720 -129.58114 496.56955
|
|
6370.0000 -132.55917 -128.90299 3.65618 1.91606 -129.31502 511.91827
|
|
6375.0000 -133.02079 -129.69068 3.33010 1.93089 -129.10574 522.89561
|
|
6380.0000 -132.76672 -128.64325 4.12348 1.92070 -129.24953 523.38636
|
|
6385.0000 -132.92735 -129.88430 3.04305 1.94002 -128.97693 527.85157
|
|
6390.0000 -133.26559 -130.02891 3.23668 1.86490 -130.03680 457.74063
|
|
6395.0000 -132.47274 -129.46807 3.00467 1.90936 -129.40950 505.87193
|
|
6400.0000 -132.65831 -129.45466 3.20365 1.89584 -129.60030 492.90430
|
|
6405.0000 -133.61229 -130.77105 2.84125 1.84430 -130.32754 451.41177
|
|
6410.0000 -133.17981 -130.36518 2.81462 1.85486 -130.17846 451.69792
|
|
6415.0000 -132.55773 -130.23857 2.31916 1.86247 -130.07114 434.16295
|
|
6420.0000 -133.29581 -129.89062 3.40519 1.88125 -129.80609 475.34808
|
|
6425.0000 -133.04154 -129.84777 3.19377 1.88459 -129.75903 483.34737
|
|
6430.0000 -133.48950 -129.82561 3.66388 1.89757 -129.57595 498.15101
|
|
6435.0000 -132.99052 -129.04234 3.94818 1.90014 -129.53967 490.69152
|
|
6440.0000 -132.22357 -128.10127 4.12230 1.95486 -128.76756 543.16509
|
|
6445.0000 -132.12097 -128.26762 3.85335 2.02058 -127.84024 572.34350
|
|
6450.0000 -133.24494 -129.44821 3.79673 1.94349 -128.92796 525.16178
|
|
6455.0000 -132.15561 -128.09269 4.06292 1.96776 -128.58552 551.91876
|
|
6460.0000 -132.33389 -129.27221 3.06168 1.94844 -128.85817 537.93962
|
|
6465.0000 -133.09401 -129.70137 3.39264 1.88746 -129.71854 484.77064
|
|
6470.0000 -133.34919 -129.81444 3.53476 1.88020 -129.82099 480.12606
|
|
6475.0000 -132.98732 -129.59709 3.39023 1.89948 -129.54893 488.52161
|
|
6480.0000 -132.99932 -128.72241 4.27691 1.96425 -128.63505 546.45499
|
|
6485.0000 -133.52948 -129.41709 4.11238 1.94246 -128.94256 527.11432
|
|
6490.0000 -133.00700 -129.52773 3.47928 1.90562 -129.46237 504.74755
|
|
6495.0000 -132.58478 -128.78979 3.79499 1.93055 -129.11056 527.38608
|
|
6500.0000 -132.20111 -128.31914 3.88197 1.98434 -128.35166 565.58183
|
|
FREEZING PROCESS: loop number 27 T-loop= 469.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 469.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.56739 -3.18749 2.50954
|
|
force_rgl> df(natom) 2.59655 4.95333 -0.38614
|
|
6505.0000 -133.03390 -129.69614 3.33776 1.92910 -129.13107 514.74643
|
|
6510.0000 -132.36571 -129.08985 3.27587 1.92385 -129.20515 517.92545
|
|
6515.0000 -132.88390 -129.05218 3.83172 1.90232 -129.50892 493.44896
|
|
6520.0000 -133.30026 -130.36572 2.93455 1.90314 -129.49727 496.41911
|
|
6525.0000 -133.50296 -130.15770 3.34527 1.84994 -130.24793 448.74799
|
|
6530.0000 -133.01104 -129.43844 3.57260 1.89839 -129.56427 482.23645
|
|
6535.0000 -132.56471 -128.76352 3.80119 1.92311 -129.21557 525.34145
|
|
6540.0000 -133.22424 -129.78303 3.44121 1.89489 -129.61374 486.82377
|
|
6545.0000 -133.07038 -129.44439 3.62599 1.86252 -130.07041 459.29330
|
|
6550.0000 -132.69877 -129.25307 3.44570 1.88247 -129.78897 478.25456
|
|
6555.0000 -133.15490 -129.32890 3.82601 1.91071 -129.39047 510.10370
|
|
6560.0000 -132.67900 -129.19610 3.48290 1.91734 -129.29691 514.50655
|
|
6565.0000 -132.91277 -129.55711 3.35567 1.90357 -129.49119 495.04395
|
|
6570.0000 -133.03107 -129.99997 3.03109 1.87061 -129.95635 467.03823
|
|
6575.0000 -133.75041 -129.96527 3.78513 1.87168 -129.94121 473.05119
|
|
6580.0000 -132.28584 -129.27940 3.00644 1.86611 -130.01985 461.69703
|
|
6585.0000 -133.15526 -129.58211 3.57315 1.89153 -129.66117 488.75383
|
|
6590.0000 -133.19411 -130.31822 2.87588 1.86014 -130.10395 457.99043
|
|
6595.0000 -133.36517 -130.24348 3.12168 1.84462 -130.32300 442.95585
|
|
6600.0000 -133.20763 -130.10115 3.10648 1.86635 -130.01645 465.23392
|
|
6605.0000 -133.24560 -130.32597 2.91963 1.84355 -130.33807 444.10550
|
|
6610.0000 -133.60645 -130.33901 3.26744 1.85852 -130.12685 457.26500
|
|
6615.0000 -132.69764 -129.52069 3.17694 1.86573 -130.02520 465.95939
|
|
6620.0000 -132.89825 -129.40308 3.49516 1.89215 -129.65243 482.45833
|
|
6625.0000 -132.99640 -129.16255 3.83385 1.92794 -129.14734 522.67921
|
|
6630.0000 -133.02034 -129.25974 3.76060 1.90952 -129.40723 500.42587
|
|
6635.0000 -133.40698 -130.71244 2.69454 1.85247 -130.21219 454.20513
|
|
6640.0000 -133.11300 -130.07726 3.03574 1.82225 -130.63867 420.36882
|
|
6645.0000 -133.60539 -130.12017 3.48522 1.84661 -130.29497 445.09720
|
|
6650.0000 -133.41927 -130.67561 2.74367 1.84574 -130.30724 443.73597
|
|
6655.0000 -133.52923 -130.67131 2.85792 1.81241 -130.77744 413.81127
|
|
6660.0000 -133.22249 -130.08893 3.13356 1.86155 -130.08419 460.70828
|
|
6665.0000 -133.24879 -130.33316 2.91563 1.88847 -129.70430 485.94599
|
|
6670.0000 -133.01457 -129.25831 3.75626 1.86644 -130.01517 465.61868
|
|
6675.0000 -133.32629 -129.73221 3.59408 1.89036 -129.67765 485.13309
|
|
6680.0000 -132.71595 -129.43236 3.28359 1.89895 -129.55641 497.13579
|
|
6685.0000 -133.64680 -129.80869 3.83811 1.85689 -130.14982 445.85151
|
|
6690.0000 -132.83830 -129.52896 3.30933 1.88738 -129.71962 483.89940
|
|
6695.0000 -132.02248 -128.89233 3.13015 1.92567 -129.17945 492.98063
|
|
6700.0000 -132.01340 -128.91362 3.09979 1.93369 -129.06624 464.48395
|
|
6705.0000 -132.60815 -129.84704 2.76111 1.93703 -129.01918 461.48731
|
|
6710.0000 -132.47369 -129.50854 2.96515 1.88819 -129.70818 427.35448
|
|
6715.0000 -132.19989 -129.44165 2.75823 1.89703 -129.58358 450.31501
|
|
6720.0000 -132.61465 -129.94497 2.66968 1.91672 -129.30574 482.08538
|
|
6725.0000 -133.03645 -129.52108 3.51538 1.88730 -129.72083 450.66733
|
|
6730.0000 -133.00661 -130.31932 2.68729 1.87347 -129.91588 437.48224
|
|
6735.0000 -132.84828 -129.74678 3.10149 1.86724 -130.00385 434.75078
|
|
6740.0000 -133.18065 -130.41077 2.76988 1.87669 -129.87046 441.28006
|
|
6745.0000 -132.83086 -129.80137 3.02949 1.87049 -129.95801 426.38085
|
|
6750.0000 -132.28066 -129.77341 2.50725 1.87575 -129.88377 436.72728
|
|
FREEZING PROCESS: loop number 28 T-loop= 444.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 444.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.39810 -1.22782 0.34469
|
|
force_rgl> df(natom) 0.57795 -0.87931 1.61196
|
|
6755.0000 -132.60399 -129.46901 3.13498 1.90486 -129.47308 446.96362
|
|
6760.0000 -131.81717 -128.85937 2.95779 1.93049 -129.11143 446.94164
|
|
6765.0000 -131.87453 -129.13648 2.73805 1.95084 -128.82423 462.80536
|
|
6770.0000 -132.06109 -129.34849 2.71259 1.91485 -129.33205 417.71129
|
|
6775.0000 -132.89463 -129.75356 3.14107 1.90243 -129.50731 423.38988
|
|
6780.0000 -133.17387 -130.19715 2.97672 1.88599 -129.73924 442.59273
|
|
6785.0000 -132.52630 -130.24039 2.28591 1.84362 -130.33713 408.48214
|
|
6790.0000 -132.94715 -130.06174 2.88540 1.85761 -130.13971 417.80109
|
|
6795.0000 -132.75040 -129.56783 3.18257 1.86895 -129.97976 433.39689
|
|
6800.0000 -132.90834 -129.20671 3.70163 1.89277 -129.64366 459.52341
|
|
6805.0000 -134.09875 -130.18223 3.91653 1.86348 -130.05696 464.92532
|
|
6810.0000 -133.40059 -130.19418 3.20641 1.85345 -130.19848 452.35257
|
|
6815.0000 -133.60678 -130.54004 3.06675 1.85074 -130.23666 447.42673
|
|
6820.0000 -133.23550 -130.63138 2.60412 1.80899 -130.82572 409.62198
|
|
6825.0000 -133.72065 -130.90027 2.82038 1.81611 -130.72524 415.83883
|
|
6830.0000 -133.40810 -130.16119 3.24691 1.82489 -130.60143 426.59201
|
|
6835.0000 -133.61214 -130.37500 3.23714 1.85658 -130.15419 457.57432
|
|
6840.0000 -133.32575 -130.45054 2.87521 1.83444 -130.46663 440.31165
|
|
6845.0000 -133.19554 -130.36151 2.83403 1.83706 -130.42967 440.27259
|
|
6850.0000 -133.61941 -130.12513 3.49428 1.84996 -130.24765 441.70335
|
|
6855.0000 -133.95125 -130.48189 3.46935 1.84617 -130.30119 453.56984
|
|
6860.0000 -134.00937 -130.90778 3.10158 1.82992 -130.53034 433.21817
|
|
6865.0000 -133.41441 -130.63531 2.77909 1.81572 -130.73078 417.54571
|
|
6870.0000 -133.61491 -129.96509 3.64982 1.83760 -130.42202 441.87566
|
|
6875.0000 -133.03211 -129.73894 3.29317 1.88454 -129.75967 475.41443
|
|
6880.0000 -133.54506 -130.29695 3.24811 1.84437 -130.32657 442.64294
|
|
6885.0000 -133.55472 -130.90105 2.65367 1.86213 -130.07595 462.51484
|
|
6890.0000 -133.71404 -130.96126 2.75279 1.80216 -130.92214 407.00038
|
|
6895.0000 -133.09232 -130.03180 3.06052 1.84203 -130.35953 449.05684
|
|
6900.0000 -133.71620 -130.82275 2.89344 1.84681 -130.29204 450.03805
|
|
6905.0000 -133.18275 -130.42684 2.75591 1.84728 -130.28550 449.04388
|
|
6910.0000 -132.69211 -130.31062 2.38149 1.83002 -130.52903 432.66708
|
|
6915.0000 -132.85344 -129.67902 3.17442 1.86992 -129.96606 469.24554
|
|
6920.0000 -133.31476 -130.53213 2.78263 1.82811 -130.55598 429.72871
|
|
6925.0000 -132.93809 -129.75388 3.18421 1.86102 -130.09158 456.91421
|
|
6930.0000 -132.92397 -129.93938 2.98459 1.86177 -130.08102 458.14828
|
|
6935.0000 -133.32751 -129.99606 3.33146 1.87858 -129.84385 476.69065
|
|
6940.0000 -133.03920 -130.19341 2.84579 1.84885 -130.26331 449.15967
|
|
6945.0000 -133.42523 -130.47730 2.94792 1.85205 -130.21815 448.87607
|
|
6950.0000 -133.59218 -130.68724 2.90494 1.81966 -130.67520 422.26598
|
|
6955.0000 -133.24726 -131.08686 2.16039 1.82471 -130.60398 425.12549
|
|
6960.0000 -133.73657 -130.64098 3.09558 1.80461 -130.88760 408.18733
|
|
6965.0000 -133.13284 -130.54722 2.58562 1.82231 -130.63783 424.52382
|
|
6970.0000 -133.44940 -129.93920 3.51020 1.83610 -130.44325 435.38460
|
|
6975.0000 -133.78955 -130.39072 3.39883 1.85984 -130.10826 458.41997
|
|
6980.0000 -133.11791 -130.40646 2.71145 1.83882 -130.40479 436.93074
|
|
6985.0000 -133.51103 -130.27440 3.23662 1.82826 -130.55384 437.25090
|
|
6990.0000 -133.25534 -130.45620 2.79914 1.84901 -130.26103 449.04453
|
|
6995.0000 -133.46857 -130.75135 2.71722 1.81800 -130.69856 419.04713
|
|
7000.0000 -133.58442 -130.86114 2.72328 1.82121 -130.65332 424.97793
|
|
FREEZING PROCESS: loop number 29 T-loop= 419.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 419.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.08102 5.15518 -2.58821
|
|
force_rgl> df(natom) 0.05014 -0.77802 0.77211
|
|
7005.0000 -133.76933 -130.60780 3.16153 1.81564 -130.73186 425.72166
|
|
7010.0000 -133.47860 -130.46631 3.01229 1.82249 -130.63524 422.38347
|
|
7015.0000 -133.63993 -130.77439 2.86554 1.83148 -130.50835 436.27001
|
|
7020.0000 -133.85422 -130.69261 3.16161 1.83820 -130.41356 436.87621
|
|
7025.0000 -132.78921 -130.02440 2.76481 1.83930 -130.39808 435.52542
|
|
7030.0000 -132.83008 -130.20735 2.62273 1.84904 -130.26064 445.74478
|
|
7035.0000 -133.52689 -130.22019 3.30670 1.89152 -129.66128 483.84150
|
|
7040.0000 -133.33274 -130.84382 2.48892 1.83791 -130.41762 438.93880
|
|
7045.0000 -133.46216 -131.46612 1.99604 1.77232 -131.34317 375.44960
|
|
7050.0000 -133.68523 -130.96643 2.71881 1.78862 -131.11316 389.63589
|
|
7055.0000 -133.27368 -130.22804 3.04564 1.81372 -130.75900 416.52002
|
|
7060.0000 -133.57788 -130.45213 3.12574 1.84517 -130.31518 440.12867
|
|
7065.0000 -133.74034 -130.82340 2.91694 1.81909 -130.68328 421.70424
|
|
7070.0000 -133.39880 -130.77709 2.62171 1.80154 -130.93082 414.10691
|
|
7075.0000 -133.67552 -131.42149 2.25403 1.81021 -130.80856 416.33281
|
|
7080.0000 -132.68485 -129.87712 2.80773 1.80817 -130.83732 406.28480
|
|
7085.0000 -133.53363 -130.52852 3.00511 1.84343 -130.33981 443.17542
|
|
7090.0000 -133.66551 -130.79197 2.87354 1.80182 -130.92687 408.92653
|
|
7095.0000 -133.74951 -131.09641 2.65311 1.79175 -131.06891 400.04679
|
|
7100.0000 -133.80359 -130.55560 3.24799 1.81598 -130.72706 421.87377
|
|
7105.0000 -133.49338 -130.83478 2.65860 1.82050 -130.66337 419.84740
|
|
7110.0000 -133.00848 -129.54385 3.46463 1.83686 -130.43247 436.28041
|
|
7115.0000 -133.96401 -130.63954 3.32447 1.86111 -130.09035 457.96042
|
|
7120.0000 -133.67082 -131.07181 2.59900 1.80696 -130.85437 404.10430
|
|
7125.0000 -133.08709 -130.09317 2.99392 1.84189 -130.36155 445.27615
|
|
7130.0000 -133.54848 -130.62699 2.92149 1.85569 -130.16677 455.79804
|
|
7135.0000 -133.42655 -130.38611 3.04044 1.83349 -130.47997 435.43038
|
|
7140.0000 -133.42032 -130.49796 2.92236 1.83010 -130.52782 431.44271
|
|
7145.0000 -133.54043 -130.88385 2.65658 1.80236 -130.91931 412.90513
|
|
7150.0000 -133.96969 -131.12658 2.84311 1.78394 -131.17917 387.17471
|
|
7155.0000 -133.67940 -130.81764 2.86176 1.80599 -130.86806 405.29591
|
|
7160.0000 -133.37000 -130.75406 2.61594 1.80310 -130.90889 405.01214
|
|
7165.0000 -134.01365 -131.65986 2.35378 1.76695 -131.41889 376.55845
|
|
7170.0000 -133.26521 -130.68172 2.58349 1.78790 -131.12323 393.17616
|
|
7175.0000 -133.67877 -130.80221 2.87656 1.80291 -130.91146 405.96411
|
|
7180.0000 -133.86514 -130.80506 3.06008 1.82179 -130.64512 422.92937
|
|
7185.0000 -134.12196 -131.28415 2.83782 1.79136 -131.07447 393.14450
|
|
7190.0000 -133.55686 -130.84984 2.70702 1.80852 -130.83240 413.41368
|
|
7195.0000 -133.79070 -131.08989 2.70081 1.82886 -130.54540 434.21480
|
|
7200.0000 -133.42198 -130.77568 2.64630 1.79854 -130.97320 409.56768
|
|
7205.0000 -133.96239 -131.37050 2.59188 1.81027 -130.80766 412.55257
|
|
7210.0000 -133.71511 -130.69001 3.02510 1.80421 -130.89320 406.41599
|
|
7215.0000 -133.72039 -131.14763 2.57276 1.82114 -130.65435 423.04712
|
|
7220.0000 -134.74709 -131.18057 3.56652 1.76911 -131.38836 373.92706
|
|
7225.0000 -133.56238 -130.97866 2.58372 1.79993 -130.95349 400.08961
|
|
7230.0000 -134.04747 -131.33889 2.70858 1.79299 -131.05143 401.41951
|
|
7235.0000 -133.57453 -130.63495 2.93958 1.78923 -131.10451 394.19087
|
|
7240.0000 -134.04732 -131.28275 2.76458 1.79423 -131.03403 396.36528
|
|
7245.0000 -134.02052 -130.75293 3.26759 1.80545 -130.87568 407.50727
|
|
7250.0000 -133.84972 -131.25955 2.59017 1.81605 -130.72609 422.05412
|
|
FREEZING PROCESS: loop number 30 T-loop= 394.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 394.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.65538 -1.30646 1.83163
|
|
force_rgl> df(natom) 1.79672 0.75167 0.82484
|
|
7255.0000 -133.61657 -131.19374 2.42283 1.78102 -131.22037 386.90262
|
|
7260.0000 -133.86925 -131.16156 2.70769 1.78260 -131.19809 385.71160
|
|
7265.0000 -133.67756 -131.01285 2.66471 1.77947 -131.24226 373.93733
|
|
7270.0000 -133.63670 -131.08866 2.54804 1.78697 -131.13637 386.89663
|
|
7275.0000 -133.85495 -130.79864 3.05631 1.80370 -130.90039 411.28641
|
|
7280.0000 -133.89597 -130.74006 3.15591 1.80132 -130.93390 406.13500
|
|
7285.0000 -133.73393 -131.40126 2.33267 1.80826 -130.83602 406.85890
|
|
7290.0000 -133.79389 -130.87913 2.91477 1.77549 -131.29844 384.48298
|
|
7295.0000 -133.98625 -130.76510 3.22115 1.78512 -131.16252 388.80174
|
|
7300.0000 -133.73265 -131.19491 2.53774 1.82375 -130.61745 421.03155
|
|
7305.0000 -134.10468 -131.52391 2.58077 1.77633 -131.28650 379.20876
|
|
7310.0000 -133.62918 -130.58676 3.04242 1.80154 -130.93084 403.73049
|
|
7315.0000 -133.43683 -131.04901 2.38782 1.82503 -130.59935 425.87694
|
|
7320.0000 -133.97722 -131.06869 2.90853 1.81250 -130.77619 416.50610
|
|
7325.0000 -133.79751 -131.64560 2.15191 1.76897 -131.39038 376.27826
|
|
7330.0000 -133.85171 -131.33469 2.51701 1.78342 -131.18656 387.61571
|
|
7335.0000 -134.15062 -131.51106 2.63956 1.76162 -131.49416 363.51197
|
|
7340.0000 -133.78775 -131.26079 2.52696 1.75777 -131.54842 363.51259
|
|
7345.0000 -133.27480 -130.78511 2.48970 1.79564 -131.01407 395.72602
|
|
7350.0000 -133.63423 -131.24847 2.38575 1.79372 -131.04122 396.63581
|
|
7355.0000 -133.13154 -130.70356 2.42797 1.79490 -131.02448 397.37029
|
|
7360.0000 -133.82004 -130.88548 2.93456 1.79662 -131.00027 402.55969
|
|
7365.0000 -133.08312 -130.49217 2.59095 1.83301 -130.48683 440.44765
|
|
7370.0000 -133.85008 -131.05417 2.79591 1.81189 -130.78476 412.34640
|
|
7375.0000 -134.06856 -131.14019 2.92837 1.78708 -131.13493 393.84558
|
|
7380.0000 -134.15219 -131.45567 2.69652 1.79593 -131.01000 397.86226
|
|
7385.0000 -133.98504 -131.50647 2.47856 1.76733 -131.41347 375.05075
|
|
7390.0000 -134.08227 -131.89594 2.18633 1.75025 -131.65448 354.16608
|
|
7395.0000 -133.91935 -131.31015 2.60920 1.76016 -131.51474 367.03599
|
|
7400.0000 -134.17729 -131.31816 2.85912 1.77083 -131.36419 379.05300
|
|
7405.0000 -133.65181 -131.10804 2.54378 1.79002 -131.09344 396.76770
|
|
7410.0000 -134.32248 -131.58240 2.74008 1.76768 -131.40856 373.75460
|
|
7415.0000 -133.75700 -131.04054 2.71646 1.78427 -131.17448 386.87717
|
|
7420.0000 -133.36123 -131.17598 2.18526 1.80120 -130.93570 405.96463
|
|
7425.0000 -134.09296 -130.94632 3.14664 1.78811 -131.12031 388.99021
|
|
7430.0000 -134.13274 -131.89368 2.23906 1.77226 -131.34400 376.31567
|
|
7435.0000 -133.92986 -131.23145 2.69841 1.77320 -131.33066 376.23702
|
|
7440.0000 -133.67551 -130.55267 3.12284 1.77872 -131.25283 385.23583
|
|
7445.0000 -133.81516 -131.29806 2.51710 1.80384 -130.89840 413.86205
|
|
7450.0000 -133.91257 -130.91795 2.99463 1.79809 -130.97946 399.87966
|
|
7455.0000 -133.42129 -131.01886 2.40243 1.78438 -131.17291 386.11680
|
|
7460.0000 -134.23339 -131.70244 2.53094 1.78969 -131.09807 392.67785
|
|
7465.0000 -133.84043 -131.61127 2.22916 1.73232 -131.90748 339.87519
|
|
7470.0000 -133.51506 -131.11961 2.39545 1.80550 -130.87501 400.60641
|
|
7475.0000 -133.26322 -130.28838 2.97484 1.82808 -130.55632 428.68917
|
|
7480.0000 -134.08605 -130.76229 3.32376 1.84128 -130.37006 440.81778
|
|
7485.0000 -133.90512 -131.59560 2.30952 1.79137 -131.07438 395.70507
|
|
7490.0000 -133.86100 -130.79299 3.06800 1.78990 -131.09501 394.85294
|
|
7495.0000 -133.87803 -130.63499 3.24304 1.80188 -130.92606 402.45714
|
|
7500.0000 -133.15626 -130.51926 2.63700 1.80608 -130.86679 407.55832
|
|
FREEZING PROCESS: loop number 31 T-loop= 369.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 369.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.22531 0.26029 1.31892
|
|
force_rgl> df(natom) 1.51707 0.30949 0.30647
|
|
7505.0000 -134.17972 -131.63915 2.54057 1.76281 -131.47735 363.82570
|
|
7510.0000 -134.15576 -131.75274 2.40303 1.74118 -131.78252 344.30653
|
|
7515.0000 -134.36091 -131.60093 2.75998 1.76554 -131.43881 369.23553
|
|
7520.0000 -134.19163 -131.33461 2.85702 1.77590 -131.29257 379.54790
|
|
7525.0000 -133.55606 -131.09326 2.46281 1.78872 -131.11169 389.45991
|
|
7530.0000 -133.84629 -131.16588 2.68041 1.79708 -130.99378 400.89660
|
|
7535.0000 -133.86730 -131.56007 2.30723 1.75587 -131.57524 362.20421
|
|
7540.0000 -134.12178 -131.66992 2.45186 1.74260 -131.76248 353.86141
|
|
7545.0000 -133.95721 -131.51023 2.44698 1.75747 -131.55273 362.77023
|
|
7550.0000 -134.09549 -131.44665 2.64883 1.76573 -131.43617 368.49647
|
|
7555.0000 -134.12446 -131.36488 2.75958 1.77352 -131.32616 381.14057
|
|
7560.0000 -133.68900 -131.07457 2.61443 1.78758 -131.12784 394.70975
|
|
7565.0000 -134.19275 -131.88067 2.31208 1.76040 -131.51125 370.91381
|
|
7570.0000 -134.17150 -131.58478 2.58672 1.74308 -131.75573 351.79790
|
|
7575.0000 -133.99697 -131.65079 2.34618 1.74585 -131.71655 348.25719
|
|
7580.0000 -133.82590 -131.40031 2.42559 1.75549 -131.58059 359.67663
|
|
7585.0000 -134.10371 -131.31389 2.78982 1.77000 -131.37586 372.26128
|
|
7590.0000 -133.68426 -131.36526 2.31899 1.79080 -131.08241 396.67814
|
|
7595.0000 -133.87652 -131.39218 2.48434 1.77639 -131.28569 379.21845
|
|
7600.0000 -134.25122 -131.61390 2.63733 1.75855 -131.53736 364.67090
|
|
7605.0000 -134.39866 -132.05371 2.34495 1.73210 -131.91062 345.06529
|
|
7610.0000 -134.29054 -131.79660 2.49394 1.73611 -131.85399 340.69963
|
|
7615.0000 -133.87324 -131.19178 2.68146 1.77001 -131.37571 375.16129
|
|
7620.0000 -133.95337 -130.74819 3.20518 1.78106 -131.21986 385.95219
|
|
7625.0000 -133.92184 -131.91031 2.01152 1.76125 -131.49925 364.94833
|
|
7630.0000 -134.21066 -131.79370 2.41696 1.74702 -131.70008 355.21563
|
|
7635.0000 -134.40510 -131.80399 2.60111 1.73451 -131.87663 343.61359
|
|
7640.0000 -133.52121 -130.90425 2.61696 1.76906 -131.38911 378.06152
|
|
7645.0000 -133.40002 -130.48497 2.91505 1.80192 -130.92546 406.96590
|
|
7650.0000 -133.87003 -131.18381 2.68622 1.79313 -131.04953 396.55738
|
|
7655.0000 -134.72003 -132.08861 2.63141 1.77754 -131.26951 384.34842
|
|
7660.0000 -134.21668 -131.38972 2.82697 1.73411 -131.88227 340.96254
|
|
7665.0000 -133.99907 -131.35698 2.64209 1.77775 -131.26651 380.88142
|
|
7670.0000 -134.24716 -131.32803 2.91913 1.76417 -131.45808 369.83456
|
|
7675.0000 -133.73506 -131.06674 2.66832 1.77573 -131.29504 379.75703
|
|
7680.0000 -133.93949 -131.38436 2.55514 1.76702 -131.41786 377.22854
|
|
7685.0000 -134.14511 -131.55272 2.59239 1.75083 -131.64639 355.64917
|
|
7690.0000 -134.22037 -131.96738 2.25300 1.74991 -131.65930 354.03514
|
|
7695.0000 -133.90577 -131.17362 2.73215 1.76222 -131.48569 364.49818
|
|
7700.0000 -134.06468 -131.63962 2.42506 1.78156 -131.21279 386.70803
|
|
7705.0000 -133.87155 -131.76658 2.10498 1.76324 -131.47124 368.82066
|
|
7710.0000 -134.07367 -131.04323 3.03044 1.74682 -131.70290 355.61177
|
|
7715.0000 -133.54222 -131.38918 2.15303 1.78346 -131.18593 392.47477
|
|
7720.0000 -134.01201 -131.44127 2.57073 1.75738 -131.55396 359.73413
|
|
7725.0000 -134.09452 -131.53701 2.55751 1.77695 -131.27781 378.01747
|
|
7730.0000 -133.73720 -131.38243 2.35477 1.75260 -131.62132 360.63565
|
|
7735.0000 -134.01912 -131.67344 2.34568 1.75344 -131.60950 360.53235
|
|
7740.0000 -133.98069 -131.32665 2.65405 1.78467 -131.16888 392.02187
|
|
7745.0000 -133.96978 -131.46667 2.50311 1.74726 -131.69674 355.37022
|
|
7750.0000 -133.76378 -131.52761 2.23617 1.76055 -131.50915 369.09889
|
|
FREEZING PROCESS: loop number 32 T-loop= 344.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 344.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.41773 1.40481 -0.91677
|
|
force_rgl> df(natom) 0.49491 1.52308 0.86796
|
|
7755.0000 -134.19202 -131.31933 2.87269 1.76888 -131.39163 377.16537
|
|
7760.0000 -134.27485 -131.88032 2.39453 1.73038 -131.93495 337.02171
|
|
7765.0000 -134.25136 -131.42154 2.82981 1.75298 -131.61606 365.96640
|
|
7770.0000 -133.81462 -131.73676 2.07786 1.73909 -131.81198 350.18968
|
|
7775.0000 -134.40269 -132.19988 2.20281 1.72485 -132.01288 333.20691
|
|
7780.0000 -134.09491 -131.62790 2.46701 1.72337 -132.03384 328.21888
|
|
7785.0000 -133.97817 -131.22412 2.75405 1.77862 -131.25429 381.18704
|
|
7790.0000 -134.38610 -131.97721 2.40888 1.75884 -131.53332 367.11148
|
|
7795.0000 -134.08386 -131.26638 2.81748 1.75868 -131.53554 361.98308
|
|
7800.0000 -134.04559 -131.19690 2.84869 1.76196 -131.48929 369.81499
|
|
7805.0000 -134.12129 -131.09368 3.02761 1.77617 -131.28878 383.26044
|
|
7810.0000 -133.93957 -131.56513 2.37444 1.76889 -131.39159 374.30634
|
|
7815.0000 -134.39595 -131.77876 2.61719 1.75451 -131.59435 362.13445
|
|
7820.0000 -133.96575 -131.50052 2.46523 1.75655 -131.56568 362.89743
|
|
7825.0000 -134.16549 -131.95448 2.21101 1.75872 -131.53500 366.25339
|
|
7830.0000 -133.68795 -131.80536 1.88258 1.73238 -131.90670 337.16248
|
|
7835.0000 -134.40439 -132.16255 2.24184 1.71676 -132.12710 324.26456
|
|
7840.0000 -134.58620 -132.03636 2.54984 1.73495 -131.87037 342.81991
|
|
7845.0000 -134.56835 -132.40237 2.16598 1.69823 -132.38854 310.77172
|
|
7850.0000 -134.85070 -132.41733 2.43337 1.70507 -132.29198 312.33328
|
|
7855.0000 -133.92911 -131.81589 2.11322 1.72266 -132.04384 330.28821
|
|
7860.0000 -134.02879 -131.74177 2.28702 1.72011 -132.07979 325.01143
|
|
7865.0000 -134.32627 -131.55930 2.76697 1.75523 -131.58425 360.90105
|
|
7870.0000 -134.08693 -131.82637 2.26056 1.75930 -131.52689 368.00620
|
|
7875.0000 -134.35013 -131.83194 2.51819 1.72008 -132.08015 327.00905
|
|
7880.0000 -134.10924 -131.98326 2.12598 1.71690 -132.12502 321.98897
|
|
7885.0000 -134.26614 -131.80496 2.46118 1.72741 -131.97679 336.22302
|
|
7890.0000 -134.19087 -131.81596 2.37491 1.72989 -131.94180 334.28714
|
|
7895.0000 -134.36526 -132.03792 2.32734 1.72132 -132.06275 329.81142
|
|
7900.0000 -134.51821 -132.14121 2.37700 1.71869 -132.09989 328.18864
|
|
7905.0000 -134.25855 -131.87930 2.37925 1.72527 -132.00692 329.74596
|
|
7910.0000 -134.08398 -131.82744 2.25654 1.71780 -132.11237 321.30126
|
|
7915.0000 -134.12367 -131.80674 2.31693 1.72888 -131.95612 339.12254
|
|
7920.0000 -134.54629 -131.95889 2.58740 1.73381 -131.88644 345.54904
|
|
7925.0000 -134.81087 -132.71855 2.09232 1.70305 -132.32047 310.74050
|
|
7930.0000 -134.47944 -132.27766 2.20177 1.69902 -132.37734 306.88282
|
|
7935.0000 -134.16045 -131.79617 2.36428 1.71434 -132.16118 322.87744
|
|
7940.0000 -134.14595 -132.19459 1.95137 1.71408 -132.16481 327.89845
|
|
7945.0000 -134.26466 -132.21786 2.04680 1.73078 -131.92925 336.09198
|
|
7950.0000 -134.62964 -132.19538 2.43426 1.70286 -132.32325 311.47967
|
|
7955.0000 -134.58481 -132.19298 2.39182 1.73983 -131.80162 344.19854
|
|
7960.0000 -134.11000 -131.67215 2.43785 1.71971 -132.08550 326.16402
|
|
7965.0000 -134.08547 -132.13366 1.95180 1.71008 -132.22125 314.88969
|
|
7970.0000 -134.38623 -132.13659 2.24964 1.71176 -132.19760 316.97824
|
|
7975.0000 -134.03228 -132.02157 2.01072 1.72851 -131.96121 334.78663
|
|
7980.0000 -134.50052 -132.08897 2.41154 1.73610 -131.85421 340.94692
|
|
7985.0000 -134.59551 -131.81345 2.78206 1.73342 -131.89195 343.81040
|
|
7990.0000 -133.96807 -131.49639 2.47168 1.74868 -131.67674 354.42207
|
|
7995.0000 -134.00923 -131.30112 2.70811 1.76963 -131.38113 373.97906
|
|
8000.0000 -134.57863 -132.29137 2.28726 1.74347 -131.75016 345.78722
|
|
FREEZING PROCESS: loop number 33 T-loop= 319.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 319.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.36655 0.57263 1.82935
|
|
force_rgl> df(natom) -1.04659 -2.18912 -1.36281
|
|
8005.0000 -134.48471 -131.97595 2.50876 1.70679 -132.26769 314.17567
|
|
8010.0000 -134.37425 -132.13482 2.23944 1.70456 -132.29925 316.64873
|
|
8015.0000 -134.20950 -131.73146 2.47804 1.72194 -132.05396 330.22901
|
|
8020.0000 -134.24352 -131.87227 2.37126 1.74111 -131.78350 344.60762
|
|
8025.0000 -134.41719 -131.83547 2.58172 1.75045 -131.65164 354.18202
|
|
8030.0000 -134.78850 -132.81025 1.97825 1.69593 -132.42091 303.52275
|
|
8035.0000 -134.34461 -132.35008 1.99453 1.70422 -132.30393 313.94476
|
|
8040.0000 -134.41155 -131.93806 2.47349 1.70576 -132.28230 315.53256
|
|
8045.0000 -134.58238 -132.20730 2.37508 1.71085 -132.21049 319.25681
|
|
8050.0000 -134.15353 -131.94397 2.20956 1.71426 -132.16236 322.17296
|
|
8055.0000 -134.72836 -132.41345 2.31491 1.71554 -132.14431 327.51840
|
|
8060.0000 -134.61157 -132.20847 2.40310 1.70074 -132.35307 312.26767
|
|
8065.0000 -133.87838 -131.59967 2.27871 1.72411 -132.02341 335.50162
|
|
8070.0000 -134.26962 -131.51357 2.75605 1.77113 -131.35997 376.59684
|
|
8075.0000 -134.64892 -132.20089 2.44803 1.72354 -132.03142 331.72595
|
|
8080.0000 -134.05338 -131.78974 2.26364 1.71496 -132.15247 321.98594
|
|
8085.0000 -134.51023 -132.25339 2.25684 1.71418 -132.16342 319.86430
|
|
8090.0000 -134.36728 -132.01132 2.35596 1.71305 -132.17937 325.94212
|
|
8095.0000 -134.44325 -132.29619 2.14706 1.70882 -132.23916 315.91774
|
|
8100.0000 -134.39153 -132.06750 2.32403 1.71551 -132.14465 322.45304
|
|
8105.0000 -134.42928 -132.00467 2.42461 1.71919 -132.09271 325.38039
|
|
8110.0000 -134.26991 -132.13456 2.13535 1.71913 -132.09356 323.79494
|
|
8115.0000 -134.25073 -132.24964 2.00109 1.72911 -131.95278 334.27467
|
|
8120.0000 -134.02663 -132.35161 1.67502 1.70653 -132.27139 310.20988
|
|
8125.0000 -134.45479 -132.21361 2.24118 1.70209 -132.33404 308.81458
|
|
8130.0000 -134.64844 -132.21618 2.43225 1.70230 -132.33109 308.23355
|
|
8135.0000 -134.26253 -132.18651 2.07602 1.71172 -132.19816 316.10316
|
|
8140.0000 -134.52557 -132.52429 2.00129 1.71046 -132.21600 315.67487
|
|
8145.0000 -134.82060 -132.68275 2.13785 1.67640 -132.69660 286.67726
|
|
8150.0000 -134.48156 -132.76847 1.71309 1.68549 -132.56831 292.08863
|
|
8155.0000 -134.39723 -132.16050 2.23673 1.70037 -132.35825 307.18606
|
|
8160.0000 -134.20853 -131.68914 2.51939 1.72870 -131.95862 334.54770
|
|
8165.0000 -133.85434 -131.60900 2.24535 1.75370 -131.60586 359.65638
|
|
8170.0000 -134.73290 -132.37101 2.36188 1.72860 -131.96003 335.01139
|
|
8175.0000 -134.69161 -132.39676 2.29484 1.70255 -132.32759 307.39952
|
|
8180.0000 -134.25540 -132.20616 2.04924 1.70705 -132.26413 315.41710
|
|
8185.0000 -134.54825 -132.37697 2.17128 1.71353 -132.17265 321.94835
|
|
8190.0000 -134.21652 -132.10834 2.10818 1.72475 -132.01438 331.81375
|
|
8195.0000 -134.26450 -131.90939 2.35511 1.72081 -132.06988 325.98746
|
|
8200.0000 -134.37518 -132.39957 1.97561 1.70454 -132.29944 310.52052
|
|
8205.0000 -134.65179 -132.16820 2.48359 1.70637 -132.27369 312.40891
|
|
8210.0000 -134.06429 -131.92812 2.13616 1.71534 -132.14709 323.49819
|
|
8215.0000 -134.38657 -131.91665 2.46993 1.71218 -132.19172 319.34770
|
|
8220.0000 -134.26118 -132.08029 2.18089 1.72155 -132.05944 327.22788
|
|
8225.0000 -134.35450 -132.29591 2.05859 1.72020 -132.07847 325.26221
|
|
8230.0000 -134.25741 -131.84799 2.40943 1.72075 -132.07075 329.35444
|
|
8235.0000 -134.08112 -131.48698 2.59415 1.73933 -131.80865 343.75289
|
|
8240.0000 -133.88075 -131.29840 2.58234 1.76031 -131.51259 366.63820
|
|
8245.0000 -134.24985 -132.04886 2.20099 1.73566 -131.86032 342.66636
|
|
8250.0000 -134.52908 -132.42039 2.10869 1.68882 -132.52122 296.32294
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 9 [min], 34.6176772 [s].
|
|
main_MD> Deallocating global variables
|