2144 lines
212 KiB
Plaintext
2144 lines
212 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_50.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 = 50 ntipo2 = 0
|
|
read_input> Finish reading input
|
|
main_MD> Allocating global variables
|
|
main_MD> Number of outputs that will be created: 1900
|
|
main_MD> Size of nv and nvoiz: 50 5000
|
|
main_MD> Size of nv and nvoiz: 50 5000
|
|
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 = 50
|
|
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> -2.1006761997911950E-002 -0.11994459581494170 -0.11631195371531219 initial drift of cluster / NP1 for coalescence
|
|
init> 0.37928900148402434 0.36348476188716711 0.31775649621647561 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 3.8050242855645873E-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) 3.50381 1.36534 -1.05846
|
|
force_rgl> df(natom) -0.87548 0.76938 -2.19576
|
|
preparo> THERMALIZATION PROCESS AT 1261.4230580104183
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -104.11675702359044 10.534844517458795 -114.65160154104923 6.8704849435194848E-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 38
|
|
FREEZING PROCESS: loop number 1 T-loop= 1231.0000000000000
|
|
main_MD> interactions number 1 at Temperature= 1231.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.84019 -0.66205 -2.50289
|
|
force_rgl> df(natom) 1.39155 4.90419 2.68909
|
|
5.0000 -113.72276 -105.22665 8.49610 3.17305 -104.43513 1434.33808
|
|
10.0000 -115.12652 -108.31032 6.81621 3.05278 -106.06737 1232.38261
|
|
15.0000 -115.29864 -106.17418 9.12446 2.99631 -106.83377 1282.64957
|
|
20.0000 -113.99599 -105.08834 8.90765 3.07240 -105.80111 1307.17608
|
|
25.0000 -111.71146 -104.34911 7.36235 3.18807 -104.23119 1410.20705
|
|
30.0000 -115.51455 -106.50269 9.01186 3.06992 -105.83484 1267.30237
|
|
35.0000 -115.53222 -109.56793 5.96429 2.90611 -108.05796 1189.08336
|
|
40.0000 -118.31458 -110.34936 7.96522 2.82431 -109.16826 1092.37296
|
|
45.0000 -115.47930 -107.62544 7.85387 2.85114 -108.80411 1147.14757
|
|
50.0000 -115.77009 -108.94476 6.82533 2.87071 -108.53852 1160.73987
|
|
55.0000 -115.83454 -108.74752 7.08702 2.84447 -108.89455 1187.68968
|
|
60.0000 -116.02412 -108.97244 7.05168 2.90091 -108.12859 1168.90449
|
|
65.0000 -117.17953 -110.66620 6.51333 2.81121 -109.34603 1148.94822
|
|
70.0000 -114.81020 -106.79712 8.01309 2.84987 -108.82125 1154.47549
|
|
75.0000 -115.37818 -109.32048 6.05770 2.89794 -108.16895 1172.49823
|
|
80.0000 -114.89077 -108.28296 6.60781 2.89245 -108.24346 1167.61947
|
|
85.0000 -117.32869 -110.24060 7.08809 2.85365 -108.77005 1174.15732
|
|
90.0000 -116.89513 -109.18105 7.71409 2.77532 -109.83309 1095.97520
|
|
95.0000 -114.52110 -106.47004 8.05106 2.91105 -107.99093 1197.44462
|
|
100.0000 -116.22147 -106.61802 9.60345 2.95651 -107.37405 1213.40389
|
|
105.0000 -117.48507 -109.32195 8.16312 2.91565 -107.92855 1197.92854
|
|
110.0000 -116.03306 -108.08868 7.94438 2.90219 -108.11123 1192.29428
|
|
115.0000 -117.07384 -107.70902 9.36482 2.94645 -107.51054 1242.67848
|
|
120.0000 -115.01175 -106.80656 8.20519 2.97405 -107.13593 1240.43159
|
|
125.0000 -115.53618 -107.36778 8.16840 2.98424 -106.99759 1305.84703
|
|
130.0000 -114.90256 -106.59266 8.30990 3.01963 -106.51733 1246.21010
|
|
135.0000 -111.98636 -105.33226 6.65409 3.07856 -105.71752 1329.62434
|
|
140.0000 -115.48255 -107.75977 7.72278 3.01501 -106.58001 1293.15781
|
|
145.0000 -115.11405 -107.68626 7.42779 2.89090 -108.26445 1173.31380
|
|
150.0000 -114.87065 -106.18428 8.68637 2.93376 -107.68279 1169.55744
|
|
155.0000 -112.19030 -105.47151 6.71879 3.07965 -105.70272 1350.02521
|
|
160.0000 -115.35918 -107.18613 8.17305 3.05592 -106.02482 1300.89677
|
|
165.0000 -114.58432 -106.98596 7.59836 2.97970 -107.05929 1247.81743
|
|
170.0000 -114.39981 -106.45384 7.94598 3.05453 -106.04365 1322.28297
|
|
175.0000 -113.36864 -102.75184 10.61680 3.17077 -104.46608 1368.94893
|
|
180.0000 -113.45410 -105.11050 8.34361 3.18659 -104.25136 1395.29706
|
|
185.0000 -114.02841 -106.94684 7.08157 3.02416 -106.45584 1239.94284
|
|
190.0000 -114.19667 -106.47015 7.72652 3.02130 -106.49462 1275.25292
|
|
195.0000 -115.55400 -107.88408 7.66991 2.94887 -107.47771 1282.02883
|
|
200.0000 -115.91344 -109.40413 6.50931 2.88609 -108.32967 1150.26585
|
|
205.0000 -115.59086 -107.79399 7.79687 2.87587 -108.46848 1146.83906
|
|
210.0000 -115.62136 -106.75079 8.87057 3.06713 -105.87263 1328.33266
|
|
215.0000 -115.27613 -107.30210 7.97403 3.02602 -106.43057 1288.42951
|
|
220.0000 -114.43072 -105.61387 8.81685 2.97003 -107.19047 1212.50895
|
|
225.0000 -115.41169 -106.27403 9.13766 2.96390 -107.27363 1202.40784
|
|
230.0000 -114.11698 -103.93175 10.18523 3.09846 -105.44740 1351.34589
|
|
235.0000 -116.13291 -107.69304 8.43987 3.07541 -105.76027 1311.25302
|
|
240.0000 -114.90901 -105.85018 9.05883 3.01933 -106.52134 1292.16278
|
|
245.0000 -114.81770 -107.71846 7.09924 3.01808 -106.53840 1290.27516
|
|
250.0000 -115.71877 -108.56334 7.15542 2.98697 -106.96056 1247.87068
|
|
FREEZING PROCESS: loop number 2 T-loop= 1206.0000000000000
|
|
main_MD> interactions number 2 at Temperature= 1206.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.26797 -0.69898 -1.03043
|
|
force_rgl> df(natom) -1.95826 1.52525 0.61065
|
|
255.0000 -116.57412 -107.34635 9.22777 2.90322 -108.09727 1177.72240
|
|
260.0000 -115.98999 -108.29219 7.69780 2.92768 -107.76529 1204.04671
|
|
265.0000 -115.63860 -108.45080 7.18781 2.91461 -107.94268 1175.42739
|
|
270.0000 -115.44621 -108.35959 7.08662 2.85542 -108.74602 1144.93927
|
|
275.0000 -115.58924 -106.74340 8.84584 2.93745 -107.63265 1226.73031
|
|
280.0000 -116.98511 -108.13440 8.85071 2.98751 -106.95318 1289.18124
|
|
285.0000 -116.04501 -108.61927 7.42574 2.85063 -108.81095 1146.40882
|
|
290.0000 -115.24606 -107.39486 7.85120 2.90981 -108.00780 1206.26492
|
|
295.0000 -114.28715 -106.23658 8.05056 3.01595 -106.56728 1272.66673
|
|
300.0000 -116.23179 -107.04008 9.19171 2.98036 -107.05035 1243.31998
|
|
305.0000 -115.78480 -107.97894 7.80585 2.99373 -106.86881 1267.39455
|
|
310.0000 -116.00827 -108.08694 7.92133 2.93823 -107.62213 1254.66531
|
|
315.0000 -115.04655 -106.33919 8.70735 2.97757 -107.08818 1235.17872
|
|
320.0000 -115.25556 -107.68064 7.57493 2.94678 -107.50610 1237.28473
|
|
325.0000 -118.13235 -109.08061 9.05173 2.92921 -107.74454 1267.93641
|
|
330.0000 -118.21410 -109.98599 8.22811 2.78307 -109.72796 1084.69514
|
|
335.0000 -116.72433 -106.25058 10.47375 2.95692 -107.36847 1268.10077
|
|
340.0000 -114.92844 -106.89558 8.03287 2.98906 -106.93217 1263.05488
|
|
345.0000 -113.99641 -107.64352 6.35288 2.95190 -107.43659 1214.27776
|
|
350.0000 -114.53852 -106.87562 7.66290 2.99884 -106.79944 1289.45641
|
|
355.0000 -114.67349 -106.29431 8.37919 2.97081 -107.17990 1266.13558
|
|
360.0000 -114.88559 -107.03792 7.84767 3.02544 -106.43848 1272.77249
|
|
365.0000 -114.75613 -106.13410 8.62203 2.95998 -107.32692 1183.70294
|
|
370.0000 -114.49990 -105.31662 9.18328 3.10405 -105.37151 1353.32888
|
|
375.0000 -115.04733 -107.42646 7.62087 2.89265 -108.24064 1154.88701
|
|
380.0000 -114.23481 -105.75993 8.47488 3.03170 -106.35349 1253.66436
|
|
385.0000 -115.33705 -106.86146 8.47559 3.05676 -106.01337 1282.52109
|
|
390.0000 -115.71825 -107.50865 8.20961 2.97815 -107.08033 1300.76426
|
|
395.0000 -115.57662 -108.30243 7.27419 2.91084 -107.99381 1186.70460
|
|
400.0000 -115.84865 -107.96098 7.88767 2.93756 -107.63121 1155.39428
|
|
405.0000 -116.10062 -107.79290 8.30772 2.92193 -107.84328 1210.32340
|
|
410.0000 -115.57774 -105.29575 10.28199 3.01480 -106.58284 1276.53158
|
|
415.0000 -117.01583 -109.03254 7.98329 2.99535 -106.84683 1309.63746
|
|
420.0000 -115.79947 -107.51127 8.28820 2.80744 -109.39713 1106.28062
|
|
425.0000 -114.90925 -108.18757 6.72167 2.93386 -107.68140 1174.21662
|
|
430.0000 -115.16545 -108.86474 6.30072 2.98066 -107.04628 1247.04913
|
|
435.0000 -114.92818 -108.64066 6.28752 2.81857 -109.24615 1104.91782
|
|
440.0000 -115.83311 -108.39947 7.43364 2.89320 -108.23319 1207.16006
|
|
445.0000 -115.46468 -107.82775 7.63693 2.94540 -107.52472 1202.21322
|
|
450.0000 -116.30342 -107.50752 8.79590 2.94521 -107.52735 1244.75579
|
|
455.0000 -115.37696 -106.63839 8.73858 2.96569 -107.24935 1238.70856
|
|
460.0000 -115.61420 -107.95647 7.65774 2.98744 -106.95415 1252.99563
|
|
465.0000 -115.08802 -107.27390 7.81412 2.99256 -106.88469 1326.20043
|
|
470.0000 -115.14989 -106.96043 8.18945 2.89345 -108.22985 1194.67220
|
|
475.0000 -115.91430 -108.68583 7.22847 2.96119 -107.31052 1258.99236
|
|
480.0000 -116.63385 -107.91112 8.72273 2.93113 -107.71846 1226.96700
|
|
485.0000 -116.83979 -109.44638 7.39341 2.92563 -107.79307 1230.61026
|
|
490.0000 -116.48340 -108.77734 7.70606 2.88206 -108.38438 1148.82128
|
|
495.0000 -114.70399 -107.73940 6.96459 2.90511 -108.07162 1208.26393
|
|
500.0000 -115.50850 -108.51783 6.99066 2.88419 -108.35556 1165.20698
|
|
FREEZING PROCESS: loop number 3 T-loop= 1181.0000000000000
|
|
main_MD> interactions number 3 at Temperature= 1181.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.62267 2.57185 5.13855
|
|
force_rgl> df(natom) -1.19967 -2.53670 0.58558
|
|
505.0000 -113.72746 -106.60437 7.12308 2.93976 -107.60133 1216.26964
|
|
510.0000 -115.40207 -107.63643 7.76564 2.98949 -106.92640 1254.32815
|
|
515.0000 -114.19780 -106.90500 7.29280 2.98762 -106.95173 1226.49063
|
|
520.0000 -114.69188 -106.19952 8.49236 3.01937 -106.52089 1254.37812
|
|
525.0000 -115.66163 -106.58018 9.08145 3.01856 -106.53189 1313.74791
|
|
530.0000 -114.35953 -105.67872 8.68081 2.99075 -106.90924 1279.61935
|
|
535.0000 -114.99358 -107.89296 7.10062 2.99525 -106.84818 1277.20509
|
|
540.0000 -117.17576 -109.42366 7.75210 2.89786 -108.16998 1198.24433
|
|
545.0000 -116.55332 -108.40341 8.14991 2.84321 -108.91174 1105.46629
|
|
550.0000 -115.87554 -107.82750 8.04804 2.91592 -107.92494 1194.52629
|
|
555.0000 -115.34102 -109.19422 6.14679 2.83548 -109.01667 1109.81473
|
|
560.0000 -118.18010 -110.13000 8.05011 2.76994 -109.90617 1092.64713
|
|
565.0000 -116.26200 -108.35349 7.90852 2.76541 -109.96767 1100.65831
|
|
570.0000 -115.05761 -107.75284 7.30477 2.93665 -107.64357 1214.27743
|
|
575.0000 -116.56780 -109.76384 6.80396 2.89324 -108.23274 1167.86766
|
|
580.0000 -112.99125 -106.22520 6.76605 2.86605 -108.60177 1183.84636
|
|
585.0000 -115.59159 -107.01877 8.57282 3.00847 -106.66880 1244.04567
|
|
590.0000 -114.90966 -107.42475 7.48490 2.95460 -107.39988 1241.62472
|
|
595.0000 -115.76349 -108.41652 7.34697 2.95002 -107.46207 1190.02790
|
|
600.0000 -115.41236 -107.29346 8.11890 2.94866 -107.48059 1182.83443
|
|
605.0000 -113.33268 -106.19145 7.14123 2.97235 -107.15894 1224.83777
|
|
610.0000 -115.85702 -109.47864 6.37838 2.84894 -108.83392 1130.09523
|
|
615.0000 -115.28258 -108.08906 7.19351 2.84311 -108.91308 1135.13059
|
|
620.0000 -117.79247 -110.32909 7.46338 2.83089 -109.07894 1153.32663
|
|
625.0000 -115.25727 -108.15147 7.10579 2.80759 -109.39511 1115.72209
|
|
630.0000 -115.36083 -108.52446 6.83637 2.93997 -107.59850 1232.27095
|
|
635.0000 -115.74563 -108.27480 7.47083 2.90285 -108.10227 1164.89800
|
|
640.0000 -115.35329 -105.97878 9.37451 2.97600 -107.10944 1215.38591
|
|
645.0000 -115.17164 -105.36445 9.80719 3.09591 -105.48208 1372.51486
|
|
650.0000 -113.11177 -104.78413 8.32764 3.14443 -104.82357 1384.44358
|
|
655.0000 -114.69561 -107.65690 7.03872 3.03146 -106.35680 1282.29285
|
|
660.0000 -116.87339 -111.11683 5.75656 2.76406 -109.98588 1078.38004
|
|
665.0000 -117.45959 -109.82529 7.63430 2.74000 -110.31243 1067.38419
|
|
670.0000 -115.99625 -109.56383 6.43242 2.75055 -110.16929 1117.72994
|
|
675.0000 -114.91653 -106.98852 7.92801 2.89488 -108.21046 1197.56865
|
|
680.0000 -114.01857 -104.58743 9.43114 3.09087 -105.55045 1345.61321
|
|
685.0000 -114.84329 -106.66409 8.17920 3.10596 -105.34567 1365.75727
|
|
690.0000 -114.72279 -108.32603 6.39676 2.91830 -107.89251 1208.42771
|
|
695.0000 -114.85288 -108.03017 6.82271 2.93769 -107.62938 1234.31336
|
|
700.0000 -114.93227 -106.75811 8.17416 2.92572 -107.79193 1225.26431
|
|
705.0000 -115.36864 -106.66931 8.69932 2.94850 -107.48263 1201.68799
|
|
710.0000 -115.29700 -106.69660 8.60040 2.91387 -107.95270 1209.16491
|
|
715.0000 -117.53263 -108.10731 9.42532 2.97853 -107.07519 1193.60110
|
|
720.0000 -115.22537 -106.41632 8.80906 2.91873 -107.88673 1213.40167
|
|
725.0000 -113.82985 -105.05378 8.77607 3.12576 -105.07691 1339.51173
|
|
730.0000 -116.01656 -106.39589 9.62067 3.05453 -106.04361 1265.01553
|
|
735.0000 -115.80750 -107.13194 8.67556 3.02413 -106.45630 1288.85258
|
|
740.0000 -117.50518 -109.96281 7.54238 2.84492 -108.88843 1120.74523
|
|
745.0000 -114.66156 -108.60756 6.05399 2.78841 -109.65549 1107.14483
|
|
750.0000 -116.37922 -109.43344 6.94578 2.80541 -109.42479 1141.30762
|
|
FREEZING PROCESS: loop number 4 T-loop= 1156.0000000000000
|
|
main_MD> interactions number 4 at Temperature= 1156.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.32177 -0.45184 0.23121
|
|
force_rgl> df(natom) -2.53434 -1.02145 -1.21459
|
|
755.0000 -115.57567 -107.98678 7.58888 2.87014 -108.54625 1105.60640
|
|
760.0000 -115.92198 -107.66880 8.25318 2.91938 -107.87797 1156.91839
|
|
765.0000 -116.41083 -109.33564 7.07519 2.86523 -108.61285 1128.72609
|
|
770.0000 -117.45251 -110.11316 7.33935 2.77979 -109.77240 1100.02722
|
|
775.0000 -116.87036 -108.66323 8.20713 2.83523 -109.01998 1139.16335
|
|
780.0000 -115.60775 -108.47298 7.13476 2.83429 -109.03283 1141.01915
|
|
785.0000 -117.75980 -110.37913 7.38067 2.83161 -109.06909 1173.35780
|
|
790.0000 -118.47731 -110.54601 7.93129 2.70760 -110.75215 1028.58069
|
|
795.0000 -116.05588 -107.71773 8.33815 2.86314 -108.64118 1174.94124
|
|
800.0000 -115.16777 -108.59895 6.56881 2.91119 -107.98907 1220.56105
|
|
805.0000 -114.89125 -107.96657 6.92468 2.85865 -108.70208 1133.11308
|
|
810.0000 -114.40908 -107.81230 6.59678 2.91017 -108.00288 1153.56331
|
|
815.0000 -115.31383 -107.30208 8.01175 2.90828 -108.02861 1227.72148
|
|
820.0000 -117.05648 -107.80009 9.25639 2.89322 -108.23297 1181.33857
|
|
825.0000 -114.19490 -108.20832 5.98657 2.91966 -107.87411 1201.27701
|
|
830.0000 -117.77037 -109.26936 8.50101 2.88202 -108.38494 1202.83892
|
|
835.0000 -115.97497 -107.99773 7.97724 2.82348 -109.17952 1148.72422
|
|
840.0000 -117.29964 -109.69703 7.60261 2.85558 -108.74377 1157.26988
|
|
845.0000 -115.23781 -108.63033 6.60747 2.84500 -108.88747 1139.57354
|
|
850.0000 -116.33353 -108.77668 7.55684 2.88906 -108.28939 1135.53679
|
|
855.0000 -116.98643 -109.97092 7.01551 2.77583 -109.82620 1080.73984
|
|
860.0000 -114.71572 -107.29776 7.41796 2.90800 -108.03237 1199.56387
|
|
865.0000 -116.74680 -109.69268 7.05412 2.89515 -108.20683 1183.60067
|
|
870.0000 -117.53792 -109.95237 7.58555 2.78415 -109.71333 1111.85775
|
|
875.0000 -116.41348 -109.67451 6.73897 2.79215 -109.60469 1076.17867
|
|
880.0000 -115.32753 -108.66019 6.66735 2.87660 -108.45859 1137.02567
|
|
885.0000 -118.91066 -111.64202 7.26864 2.78219 -109.73985 1109.61360
|
|
890.0000 -116.14989 -108.51750 7.63239 2.77153 -109.88459 1109.35426
|
|
895.0000 -114.97497 -108.58496 6.39001 2.94516 -107.52797 1179.16265
|
|
900.0000 -114.36972 -107.14633 7.22339 2.91128 -107.98791 1124.23092
|
|
905.0000 -115.43015 -107.57253 7.85762 3.00313 -106.74132 1282.17481
|
|
910.0000 -116.73605 -107.71933 9.01672 2.91120 -107.98897 1252.48045
|
|
915.0000 -115.85957 -108.37462 7.48495 2.92924 -107.74407 1218.15032
|
|
920.0000 -117.38983 -108.43641 8.95342 2.82658 -109.13746 1148.58112
|
|
925.0000 -114.04401 -107.17931 6.86470 2.92531 -107.79749 1230.74331
|
|
930.0000 -116.35909 -109.59596 6.76313 2.90111 -108.12582 1195.81432
|
|
935.0000 -117.57129 -110.39314 7.17815 2.77283 -109.86695 1123.14561
|
|
940.0000 -118.68793 -111.40744 7.28049 2.64876 -111.55080 1042.86037
|
|
945.0000 -116.65015 -109.98325 6.66690 2.66714 -111.30141 1005.37745
|
|
950.0000 -117.57980 -110.39276 7.18704 2.80325 -109.45400 1097.91846
|
|
955.0000 -118.47278 -111.28065 7.19213 2.68121 -111.11038 1055.57934
|
|
960.0000 -117.63110 -110.81083 6.82027 2.68320 -111.08331 1049.11749
|
|
965.0000 -117.55554 -110.32956 7.22598 2.71571 -110.64211 1066.53670
|
|
970.0000 -115.78828 -107.24511 8.54317 2.81487 -109.29635 1100.37007
|
|
975.0000 -117.82576 -109.15113 8.67463 2.84174 -108.93166 1121.79780
|
|
980.0000 -116.33166 -108.68739 7.64427 2.86274 -108.64663 1132.06043
|
|
985.0000 -116.21452 -108.77866 7.43587 2.79088 -109.62196 1094.36940
|
|
990.0000 -115.65404 -108.15704 7.49700 2.84051 -108.94831 1161.44811
|
|
995.0000 -115.19944 -106.40478 8.79466 2.92620 -107.78534 1183.13101
|
|
1000.0000 -114.00465 -107.36269 6.64196 3.04234 -106.20913 1294.97722
|
|
FREEZING PROCESS: loop number 5 T-loop= 1131.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1131.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.73811 0.64761 -6.21697
|
|
force_rgl> df(natom) 0.95352 -1.68842 0.18501
|
|
1005.0000 -115.32493 -107.30994 8.01498 2.98161 -107.03327 1256.19161
|
|
1010.0000 -113.88410 -106.37754 7.50655 2.95842 -107.34805 1178.79268
|
|
1015.0000 -115.50595 -107.76349 7.74246 2.94398 -107.54410 1176.76235
|
|
1020.0000 -115.90523 -108.56282 7.34242 2.89155 -108.25570 1206.21760
|
|
1025.0000 -117.47654 -109.09382 8.38272 2.83628 -109.00574 1137.47039
|
|
1030.0000 -116.97295 -110.54290 6.43005 2.73133 -110.43021 1056.36492
|
|
1035.0000 -116.66240 -110.81020 5.85219 2.72681 -110.49150 1038.28894
|
|
1040.0000 -117.15629 -109.85620 7.30009 2.70169 -110.83243 1062.52059
|
|
1045.0000 -117.72915 -110.82454 6.90461 2.70950 -110.72639 1064.62575
|
|
1050.0000 -117.54350 -108.84403 8.69946 2.70490 -110.78886 1057.42639
|
|
1055.0000 -117.11268 -110.54078 6.57190 2.74123 -110.29576 1109.46422
|
|
1060.0000 -116.58671 -109.67424 6.91247 2.72919 -110.45917 1075.93395
|
|
1065.0000 -116.52131 -109.38054 7.14077 2.79519 -109.56348 1114.78594
|
|
1070.0000 -116.40356 -110.17077 6.23280 2.81628 -109.27717 1102.15812
|
|
1075.0000 -118.54704 -110.96429 7.58275 2.74685 -110.21947 1074.39367
|
|
1080.0000 -117.67017 -109.10599 8.56418 2.75300 -110.13599 1076.37548
|
|
1085.0000 -117.47198 -110.12798 7.34400 2.80119 -109.48205 1122.11025
|
|
1090.0000 -115.57865 -107.89764 7.68101 2.78757 -109.66688 1104.04705
|
|
1095.0000 -117.25895 -110.73661 6.52234 2.84283 -108.91682 1131.01794
|
|
1100.0000 -116.10697 -108.56987 7.53710 2.76732 -109.94163 1083.25311
|
|
1105.0000 -117.01794 -110.93014 6.08779 2.76019 -110.03846 1068.58878
|
|
1110.0000 -118.12326 -110.10488 8.01838 2.75350 -110.12927 1097.72520
|
|
1115.0000 -118.37914 -113.03301 5.34613 2.69895 -110.86955 1041.45483
|
|
1120.0000 -118.25773 -112.13786 6.11987 2.59307 -112.30661 976.42311
|
|
1125.0000 -115.58922 -109.84553 5.74369 2.70636 -110.76902 1041.37413
|
|
1130.0000 -116.62593 -110.45114 6.17479 2.77048 -109.89883 1040.88567
|
|
1135.0000 -114.13128 -107.88309 6.24819 2.84473 -108.89101 1114.43978
|
|
1140.0000 -116.47339 -109.03315 7.44024 2.91894 -107.88384 1179.24724
|
|
1145.0000 -115.05639 -107.60260 7.45379 2.88607 -108.33000 1192.41862
|
|
1150.0000 -114.48666 -107.43767 7.04899 2.97069 -107.18153 1226.07239
|
|
1155.0000 -117.55151 -111.06122 6.49030 2.79784 -109.52744 1101.82763
|
|
1160.0000 -117.32585 -109.98318 7.34267 2.71243 -110.68669 1038.47347
|
|
1165.0000 -118.32554 -110.19750 8.12804 2.74004 -110.31196 1100.04046
|
|
1170.0000 -117.20960 -110.15891 7.05068 2.69881 -110.87151 1060.01933
|
|
1175.0000 -117.41891 -111.28679 6.13213 2.74573 -110.23472 1108.35142
|
|
1180.0000 -116.91170 -111.23733 5.67437 2.69958 -110.86111 1056.04807
|
|
1185.0000 -117.96244 -111.56506 6.39739 2.70216 -110.82601 1043.57594
|
|
1190.0000 -116.60115 -109.05680 7.54434 2.70715 -110.75830 1038.78717
|
|
1195.0000 -114.42747 -107.96435 6.46312 2.87813 -108.43780 1178.29102
|
|
1200.0000 -115.70021 -108.72150 6.97871 2.85573 -108.74183 1123.10804
|
|
1205.0000 -115.90230 -109.19563 6.70667 2.81986 -109.22854 1105.84665
|
|
1210.0000 -114.29354 -106.71672 7.57682 2.93500 -107.66597 1174.09487
|
|
1215.0000 -116.22052 -109.24721 6.97332 2.93122 -107.71718 1176.12616
|
|
1220.0000 -116.35677 -109.28625 7.07052 2.84620 -108.87106 1150.95174
|
|
1225.0000 -117.01664 -109.58459 7.43205 2.83717 -108.99367 1125.81431
|
|
1230.0000 -114.39894 -108.06676 6.33218 2.89390 -108.22372 1205.71888
|
|
1235.0000 -115.01497 -108.06264 6.95233 2.84605 -108.87316 1134.76316
|
|
1240.0000 -116.49755 -109.59298 6.90456 2.93057 -107.72611 1218.29766
|
|
1245.0000 -116.78606 -108.36351 8.42255 2.83340 -109.04481 1111.21599
|
|
1250.0000 -115.99844 -110.45829 5.54015 2.76515 -109.97121 1088.14564
|
|
FREEZING PROCESS: loop number 6 T-loop= 1106.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1106.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.28789 -0.77956 -0.54760
|
|
force_rgl> df(natom) 1.81177 2.61868 0.75408
|
|
1255.0000 -118.04752 -112.28414 5.76338 2.73410 -110.39256 1020.40511
|
|
1260.0000 -118.45328 -110.71055 7.74273 2.63244 -111.77236 998.50167
|
|
1265.0000 -116.66281 -110.33376 6.32906 2.72124 -110.56706 1081.81717
|
|
1270.0000 -117.72604 -110.87282 6.85322 2.72946 -110.45559 1034.34372
|
|
1275.0000 -115.99697 -110.16077 5.83620 2.75306 -110.13522 1096.28550
|
|
1280.0000 -118.49574 -111.39354 7.10221 2.77550 -109.83061 1094.58314
|
|
1285.0000 -118.51348 -111.82115 6.69233 2.67233 -111.23089 984.82946
|
|
1290.0000 -118.33057 -110.59799 7.73257 2.70235 -110.82353 1028.07725
|
|
1295.0000 -117.44687 -110.63554 6.81133 2.68973 -110.99470 1021.97699
|
|
1300.0000 -116.94822 -109.68400 7.26422 2.71789 -110.61260 1059.53307
|
|
1305.0000 -115.69227 -108.73328 6.95898 2.80953 -109.36883 1101.93824
|
|
1310.0000 -116.77126 -109.60985 7.16141 2.84494 -108.88823 1136.97679
|
|
1315.0000 -117.41115 -109.64597 7.76518 2.78351 -109.72193 1112.25419
|
|
1320.0000 -117.51659 -109.63913 7.87747 2.84881 -108.83570 1149.33051
|
|
1325.0000 -116.62837 -107.80337 8.82500 2.86641 -108.59685 1151.93649
|
|
1330.0000 -117.31355 -109.93360 7.37995 2.82418 -109.16995 1166.36852
|
|
1335.0000 -117.11604 -111.37249 5.74355 2.73225 -110.41763 1050.81575
|
|
1340.0000 -117.30979 -109.83857 7.47122 2.66948 -111.26960 1024.73825
|
|
1345.0000 -115.94928 -108.64499 7.30429 2.83435 -109.03190 1146.16770
|
|
1350.0000 -115.99467 -108.16101 7.83366 2.85199 -108.79251 1158.77683
|
|
1355.0000 -115.47300 -109.85846 5.61454 2.82827 -109.11452 1130.72622
|
|
1360.0000 -116.27994 -109.08393 7.19601 2.82346 -109.17973 1105.42637
|
|
1365.0000 -115.64898 -108.43357 7.21541 2.81703 -109.26708 1124.52710
|
|
1370.0000 -114.90315 -107.84615 7.05700 2.89504 -108.20831 1183.12442
|
|
1375.0000 -115.81378 -110.62069 5.19310 2.87822 -108.43654 1160.38514
|
|
1380.0000 -118.00860 -111.07704 6.93156 2.74281 -110.27432 1083.83461
|
|
1385.0000 -118.20524 -110.65112 7.55412 2.67946 -111.13415 1031.54475
|
|
1390.0000 -117.08555 -111.64851 5.43704 2.73347 -110.40104 1074.37737
|
|
1395.0000 -119.37355 -112.49399 6.87956 2.63811 -111.69537 991.61795
|
|
1400.0000 -117.06822 -111.26993 5.79830 2.59096 -112.33529 929.53830
|
|
1405.0000 -116.95729 -110.41908 6.53821 2.69098 -110.97777 1006.61180
|
|
1410.0000 -116.29963 -108.58609 7.71354 2.77314 -109.86267 1089.78350
|
|
1415.0000 -118.23317 -109.49004 8.74313 2.81128 -109.34503 1150.05537
|
|
1420.0000 -116.65164 -108.07438 8.57726 2.87909 -108.42472 1166.85492
|
|
1425.0000 -116.20432 -107.51266 8.69165 2.90099 -108.12753 1173.34098
|
|
1430.0000 -117.55863 -109.09558 8.46306 2.90047 -108.13450 1168.75396
|
|
1435.0000 -117.06192 -110.22730 6.83462 2.76653 -109.95241 1098.44995
|
|
1440.0000 -118.58349 -111.05860 7.52489 2.75036 -110.17192 1070.36786
|
|
1445.0000 -116.77939 -110.29531 6.48408 2.77699 -109.81046 1105.00574
|
|
1450.0000 -115.93365 -109.33342 6.60024 2.76538 -109.96803 1039.63550
|
|
1455.0000 -117.93374 -109.87787 8.05587 2.77581 -109.82647 1087.11076
|
|
1460.0000 -114.55347 -108.18215 6.37132 2.87317 -108.50510 1135.68370
|
|
1465.0000 -115.82458 -107.67937 8.14522 2.91904 -107.88249 1183.03084
|
|
1470.0000 -117.22238 -109.71551 7.50688 2.86249 -108.65006 1179.45708
|
|
1475.0000 -117.25005 -110.97400 6.27605 2.69258 -110.95608 1013.47438
|
|
1480.0000 -118.91368 -112.31389 6.59979 2.61639 -111.99010 990.26916
|
|
1485.0000 -119.71101 -112.54902 7.16200 2.61113 -112.06149 971.33197
|
|
1490.0000 -118.73718 -112.81856 5.91862 2.60722 -112.11454 954.76822
|
|
1495.0000 -117.23581 -110.83179 6.40402 2.58273 -112.44690 942.39821
|
|
1500.0000 -118.01116 -113.09440 4.91675 2.57624 -112.53499 910.90011
|
|
FREEZING PROCESS: loop number 7 T-loop= 1081.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1081.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.14007 -1.40467 -0.16654
|
|
force_rgl> df(natom) -4.99465 -0.62960 -6.99523
|
|
1505.0000 -118.70348 -110.93192 7.77156 2.67081 -111.25152 1012.44587
|
|
1510.0000 -116.87161 -110.12732 6.74429 2.79383 -109.58183 1055.92218
|
|
1515.0000 -116.94787 -110.53006 6.41781 2.72899 -110.46193 1070.71246
|
|
1520.0000 -116.42778 -109.04188 7.38589 2.71855 -110.60354 1030.29173
|
|
1525.0000 -117.62106 -110.37429 7.24677 2.78316 -109.72669 1096.66536
|
|
1530.0000 -117.94467 -111.85383 6.09084 2.66798 -111.28994 977.43040
|
|
1535.0000 -115.65767 -110.17248 5.48519 2.70612 -110.77235 1020.64624
|
|
1540.0000 -118.69870 -111.79689 6.90180 2.74782 -110.20635 1041.26777
|
|
1545.0000 -117.88181 -110.73419 7.14762 2.66547 -111.32399 1010.64678
|
|
1550.0000 -115.68504 -107.73120 7.95383 2.77616 -109.82170 1111.82665
|
|
1555.0000 -115.61471 -107.62435 7.99036 2.83780 -108.98514 1180.62929
|
|
1560.0000 -116.49179 -109.55641 6.93539 2.85300 -108.77882 1150.38021
|
|
1565.0000 -117.40340 -110.43052 6.97289 2.82113 -109.21141 1139.12835
|
|
1570.0000 -116.25619 -108.54241 7.71378 2.77617 -109.82151 1077.58864
|
|
1575.0000 -116.82411 -107.97307 8.85104 2.83177 -109.06696 1149.64311
|
|
1580.0000 -115.48207 -109.06847 6.41360 2.82795 -109.11880 1156.21765
|
|
1585.0000 -116.41545 -109.11553 7.29992 2.86539 -108.61066 1160.51026
|
|
1590.0000 -117.15518 -109.03612 8.11907 2.85726 -108.72103 1142.90883
|
|
1595.0000 -115.88989 -109.27003 6.61986 2.85443 -108.75946 1182.30975
|
|
1600.0000 -116.66812 -111.16360 5.50452 2.74598 -110.23125 1059.22569
|
|
1605.0000 -118.39435 -111.85506 6.53930 2.70177 -110.83132 1042.64757
|
|
1610.0000 -119.58016 -113.99431 5.58584 2.56607 -112.67309 969.01212
|
|
1615.0000 -119.22317 -112.48638 6.73679 2.53265 -113.12663 944.31491
|
|
1620.0000 -118.18794 -111.55653 6.63142 2.64627 -111.58457 1007.48179
|
|
1625.0000 -116.41387 -109.62210 6.79177 2.68971 -110.99497 1041.20142
|
|
1630.0000 -116.10629 -109.18040 6.92588 2.83498 -109.02344 1099.37995
|
|
1635.0000 -116.48308 -108.37217 8.11091 2.86732 -108.58454 1139.42294
|
|
1640.0000 -117.08800 -110.52045 6.56755 2.80706 -109.40238 1080.29339
|
|
1645.0000 -116.95632 -110.12462 6.83170 2.71391 -110.66652 1011.33645
|
|
1650.0000 -117.91302 -110.64722 7.26580 2.75377 -110.12555 1085.54114
|
|
1655.0000 -115.89193 -108.32551 7.56642 2.78180 -109.74523 1078.09450
|
|
1660.0000 -115.50289 -107.59861 7.90429 2.88900 -108.29022 1203.91391
|
|
1665.0000 -116.92330 -109.60642 7.31688 2.87869 -108.43023 1194.55177
|
|
1670.0000 -118.00492 -112.06512 5.93980 2.70068 -110.84609 990.63969
|
|
1675.0000 -117.35025 -111.79807 5.55219 2.57947 -112.49120 964.32452
|
|
1680.0000 -117.60688 -111.57745 6.02943 2.64969 -111.53822 986.73656
|
|
1685.0000 -117.08933 -110.19323 6.89610 2.70979 -110.72245 1024.09441
|
|
1690.0000 -116.36180 -109.66251 6.69929 2.76897 -109.91935 1060.42087
|
|
1695.0000 -117.21616 -110.84987 6.36630 2.75720 -110.07905 1096.85725
|
|
1700.0000 -117.40203 -111.85037 5.55166 2.69724 -110.89283 1077.77677
|
|
1705.0000 -117.63492 -111.34440 6.29052 2.64866 -111.55216 1009.57695
|
|
1710.0000 -117.10897 -110.90081 6.20817 2.68450 -111.06566 1016.40786
|
|
1715.0000 -116.59350 -110.41017 6.18332 2.76584 -109.96178 1064.42893
|
|
1720.0000 -115.18620 -109.04063 6.14557 2.75390 -110.12382 1067.64694
|
|
1725.0000 -116.84896 -109.72712 7.12184 2.80538 -109.42511 1123.75149
|
|
1730.0000 -116.97662 -109.66922 7.30740 2.81076 -109.35205 1118.40698
|
|
1735.0000 -116.86811 -111.21900 5.64911 2.79982 -109.50053 1123.08424
|
|
1740.0000 -116.36261 -109.39028 6.97233 2.79087 -109.62213 1059.01333
|
|
1745.0000 -117.50672 -110.82177 6.68495 2.72556 -110.50845 1076.55549
|
|
1750.0000 -118.06398 -112.79888 5.26510 2.65774 -111.42889 1016.37055
|
|
FREEZING PROCESS: loop number 8 T-loop= 1056.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1056.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.98553 0.54755 -0.25819
|
|
force_rgl> df(natom) -2.61896 -4.38475 0.77704
|
|
1755.0000 -117.43685 -110.86834 6.56850 2.63624 -111.72071 997.93628
|
|
1760.0000 -117.31890 -110.80960 6.50930 2.71148 -110.69953 1023.73293
|
|
1765.0000 -117.71693 -109.88377 7.83317 2.68842 -111.01252 1041.88676
|
|
1770.0000 -118.47088 -111.50110 6.96978 2.73885 -110.32811 1067.31745
|
|
1775.0000 -116.99690 -110.13336 6.86355 2.70592 -110.77504 1041.83912
|
|
1780.0000 -117.11037 -111.82228 5.28809 2.72174 -110.56030 1031.42332
|
|
1785.0000 -117.04048 -110.99186 6.04862 2.68018 -111.12438 1034.72734
|
|
1790.0000 -117.34480 -109.88978 7.45502 2.72271 -110.54719 1041.01343
|
|
1795.0000 -115.33396 -108.40309 6.93087 2.86336 -108.63829 1159.77665
|
|
1800.0000 -117.53247 -109.60908 7.92339 2.87756 -108.44545 1178.47877
|
|
1805.0000 -116.75505 -109.91846 6.83659 2.76634 -109.95504 1078.22100
|
|
1810.0000 -118.72542 -111.19633 7.52909 2.72549 -110.50940 1077.41834
|
|
1815.0000 -116.30912 -109.06490 7.24422 2.75998 -110.04125 1095.58797
|
|
1820.0000 -117.24998 -109.79048 7.45950 2.84888 -108.83477 1131.57013
|
|
1825.0000 -115.46491 -108.88245 6.58246 2.76368 -109.99109 1094.20434
|
|
1830.0000 -116.87466 -109.89960 6.97506 2.78042 -109.76394 1097.29149
|
|
1835.0000 -117.36537 -110.76952 6.59585 2.69886 -110.87078 996.82811
|
|
1840.0000 -118.03537 -109.52323 8.51213 2.79411 -109.57809 1091.61777
|
|
1845.0000 -116.04102 -108.40468 7.63634 2.75789 -110.06966 1047.03841
|
|
1850.0000 -115.82726 -108.05594 7.77132 2.86526 -108.61246 1140.24219
|
|
1855.0000 -115.75710 -109.88695 5.87014 2.78164 -109.74729 1086.14352
|
|
1860.0000 -117.58037 -108.49606 9.08431 2.74741 -110.21191 1039.69426
|
|
1865.0000 -118.04567 -110.95392 7.09174 2.76511 -109.97171 1063.34199
|
|
1870.0000 -118.17818 -111.77888 6.39930 2.54777 -112.92143 951.27978
|
|
1875.0000 -118.02276 -111.37635 6.64641 2.64710 -111.57331 995.31794
|
|
1880.0000 -116.50117 -109.60646 6.89471 2.73028 -110.44443 1053.95830
|
|
1885.0000 -115.85735 -108.98569 6.87166 2.75968 -110.04543 1073.24017
|
|
1890.0000 -116.84713 -110.52136 6.32577 2.78035 -109.76490 1110.74877
|
|
1895.0000 -116.95740 -110.00542 6.95198 2.69363 -110.94179 978.74263
|
|
1900.0000 -117.31160 -110.63696 6.67464 2.75070 -110.16722 1070.18671
|
|
1905.0000 -115.32282 -109.21173 6.11109 2.72431 -110.52549 1016.20066
|
|
1910.0000 -116.00630 -110.13566 5.87064 2.77872 -109.78703 1065.86379
|
|
1915.0000 -117.03824 -110.96125 6.07699 2.72033 -110.57946 1062.55053
|
|
1920.0000 -118.67873 -112.66260 6.01614 2.60639 -112.12580 970.82701
|
|
1925.0000 -117.90450 -112.14370 5.76080 2.58774 -112.37899 929.67677
|
|
1930.0000 -117.06347 -110.80816 6.25531 2.59293 -112.30847 964.33057
|
|
1935.0000 -118.37761 -111.72036 6.65724 2.64238 -111.63744 968.36228
|
|
1940.0000 -117.38431 -111.05775 6.32656 2.67238 -111.23024 1006.67581
|
|
1945.0000 -117.40172 -110.72557 6.67614 2.72165 -110.56158 1027.25147
|
|
1950.0000 -118.73581 -110.76548 7.97033 2.73185 -110.42308 1061.37606
|
|
1955.0000 -114.51296 -109.42601 5.08695 2.75754 -110.07446 1047.83372
|
|
1960.0000 -117.89294 -111.25397 6.63897 2.84881 -108.83571 1132.10875
|
|
1965.0000 -119.14622 -112.37929 6.76693 2.53886 -113.04237 917.82817
|
|
1970.0000 -116.09587 -109.33138 6.76450 2.72607 -110.50148 1070.38904
|
|
1975.0000 -116.24710 -108.88858 7.35852 2.78871 -109.65133 1062.67517
|
|
1980.0000 -117.52826 -110.15621 7.37205 2.77749 -109.80367 1109.45741
|
|
1985.0000 -116.97357 -109.86652 7.10705 2.81879 -109.24315 1130.64802
|
|
1990.0000 -118.20270 -110.42671 7.77599 2.70546 -110.78121 1053.21930
|
|
1995.0000 -117.54007 -110.99583 6.54424 2.63235 -111.77351 1006.94812
|
|
2000.0000 -117.94573 -112.06496 5.88077 2.66798 -111.28999 979.16114
|
|
FREEZING PROCESS: loop number 9 T-loop= 1031.0000000000000
|
|
main_MD> interactions number 9 at Temperature= 1031.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.33864 2.43165 -0.81798
|
|
force_rgl> df(natom) 0.05195 -1.96741 0.85139
|
|
2005.0000 -119.10832 -111.85761 7.25071 2.58723 -112.38595 995.37371
|
|
2010.0000 -118.25916 -112.37311 5.88605 2.60719 -112.11495 952.88029
|
|
2015.0000 -117.07901 -110.91136 6.16765 2.63211 -111.77681 989.80442
|
|
2020.0000 -118.58323 -110.32402 8.25921 2.77273 -109.86829 1075.57485
|
|
2025.0000 -117.14143 -107.97389 9.16754 2.74637 -110.22609 1048.81399
|
|
2030.0000 -116.23351 -108.96176 7.27175 2.85517 -108.74940 1155.18156
|
|
2035.0000 -118.62190 -112.08309 6.53881 2.66705 -111.30262 948.59794
|
|
2040.0000 -118.07506 -110.66886 7.40620 2.64687 -111.57646 997.85309
|
|
2045.0000 -119.40623 -111.20922 8.19701 2.70789 -110.74834 1022.65531
|
|
2050.0000 -117.56595 -111.64091 5.92503 2.70725 -110.75695 1031.52865
|
|
2055.0000 -119.75274 -113.26971 6.48303 2.60376 -112.16158 975.33797
|
|
2060.0000 -118.43736 -112.53110 5.90626 2.52024 -113.29506 907.38278
|
|
2065.0000 -117.33488 -110.42103 6.91385 2.63034 -111.80083 996.04683
|
|
2070.0000 -118.44117 -111.09006 7.35111 2.71153 -110.69890 1033.39041
|
|
2075.0000 -118.74549 -110.84436 7.90113 2.65928 -111.40808 1012.20818
|
|
2080.0000 -115.02247 -109.65792 5.36455 2.69973 -110.85902 1022.20685
|
|
2085.0000 -116.32431 -108.69105 7.63326 2.84434 -108.89631 1142.79309
|
|
2090.0000 -116.25200 -109.42646 6.82555 2.78577 -109.69131 1039.33733
|
|
2095.0000 -115.39277 -107.23736 8.15541 2.86049 -108.67718 1148.97347
|
|
2100.0000 -116.74575 -108.96272 7.78304 2.88457 -108.35031 1141.77846
|
|
2105.0000 -118.13896 -110.87123 7.26773 2.82055 -109.21928 1118.45985
|
|
2110.0000 -117.62551 -111.07690 6.54860 2.72632 -110.49817 1082.74404
|
|
2115.0000 -118.90714 -112.43872 6.46843 2.64578 -111.59122 1025.00658
|
|
2120.0000 -116.96502 -111.75227 5.21274 2.62191 -111.91522 984.80095
|
|
2125.0000 -118.88032 -112.55749 6.32283 2.59332 -112.30327 953.62674
|
|
2130.0000 -117.54424 -110.81510 6.72914 2.68868 -111.00901 1021.18703
|
|
2135.0000 -116.44362 -108.99173 7.45189 2.77295 -109.86522 1052.74838
|
|
2140.0000 -117.11120 -109.97130 7.13990 2.88037 -108.40741 1162.35507
|
|
2145.0000 -116.72035 -110.71405 6.00630 2.74332 -110.26748 1099.36033
|
|
2150.0000 -117.96704 -111.26363 6.70341 2.71299 -110.67911 1040.38721
|
|
2155.0000 -117.83512 -111.32469 6.51043 2.62705 -111.84541 1011.33332
|
|
2160.0000 -118.22418 -111.62610 6.59809 2.67952 -111.13331 1018.46506
|
|
2165.0000 -116.36501 -108.47358 7.89142 2.77392 -109.85214 1088.23825
|
|
2170.0000 -117.41377 -109.28139 8.13238 2.87308 -108.50634 1210.81239
|
|
2175.0000 -115.87119 -110.07298 5.79821 2.75439 -110.11724 1063.77800
|
|
2180.0000 -117.75193 -110.01291 7.73902 2.74960 -110.18221 1045.53172
|
|
2185.0000 -119.59871 -111.70749 7.89122 2.68346 -111.07986 1047.58684
|
|
2190.0000 -118.84904 -111.97698 6.87207 2.56784 -112.64900 955.59585
|
|
2195.0000 -119.02104 -112.16182 6.85922 2.59835 -112.23500 986.51321
|
|
2200.0000 -117.53466 -111.51378 6.02088 2.64531 -111.59758 1001.85568
|
|
2205.0000 -117.38912 -110.76466 6.62446 2.75612 -110.09374 1069.53071
|
|
2210.0000 -117.49918 -110.92527 6.57391 2.70674 -110.76384 1007.95128
|
|
2215.0000 -115.15753 -108.06755 7.08997 2.76476 -109.97649 1060.55811
|
|
2220.0000 -116.71850 -110.17361 6.54489 2.82699 -109.13179 1128.47315
|
|
2225.0000 -116.79232 -110.26446 6.52786 2.66696 -111.30382 978.53620
|
|
2230.0000 -115.97555 -108.78506 7.19048 2.75649 -110.08872 1098.72472
|
|
2235.0000 -118.15170 -111.78515 6.36655 2.71671 -110.62854 1053.85971
|
|
2240.0000 -117.50537 -110.63554 6.86983 2.68095 -111.11390 999.68798
|
|
2245.0000 -117.94341 -112.51820 5.42521 2.60551 -112.13778 1009.32680
|
|
2250.0000 -115.75768 -110.06758 5.69011 2.65405 -111.47897 979.08018
|
|
FREEZING PROCESS: loop number 10 T-loop= 1006.0000000000000
|
|
main_MD> interactions number 10 at Temperature= 1006.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.56731 -0.55298 0.19716
|
|
force_rgl> df(natom) -2.24225 2.02028 0.67273
|
|
2255.0000 -117.54361 -109.79492 7.74869 2.79238 -109.60157 1095.67671
|
|
2260.0000 -117.46716 -111.06247 6.40469 2.78514 -109.69989 1120.42311
|
|
2265.0000 -116.76728 -110.94765 5.81963 2.72838 -110.47022 1025.02840
|
|
2270.0000 -117.50656 -112.03371 5.47285 2.62898 -111.81920 956.47963
|
|
2275.0000 -118.69438 -111.53948 7.15490 2.61660 -111.98726 951.82854
|
|
2280.0000 -117.01984 -109.86525 7.15460 2.70413 -110.79929 1029.20540
|
|
2285.0000 -117.54052 -110.80280 6.73772 2.77565 -109.82866 1107.08746
|
|
2290.0000 -116.49912 -109.64925 6.84987 2.73780 -110.34233 1064.75344
|
|
2295.0000 -117.09880 -110.00954 7.08926 2.78795 -109.66167 1106.38101
|
|
2300.0000 -117.66852 -111.56919 6.09933 2.68919 -111.00207 1033.46905
|
|
2305.0000 -117.49804 -111.28448 6.21356 2.68838 -111.01312 1055.71280
|
|
2310.0000 -118.05482 -110.74345 7.31136 2.77350 -109.85777 1110.66666
|
|
2315.0000 -116.39465 -109.86676 6.52789 2.79277 -109.59622 1125.91680
|
|
2320.0000 -118.17826 -112.28091 5.89735 2.66350 -111.35068 1022.54466
|
|
2325.0000 -117.52229 -112.19787 5.32443 2.58014 -112.48206 964.84934
|
|
2330.0000 -118.55377 -111.51746 7.03632 2.68881 -111.00720 1046.26357
|
|
2335.0000 -118.98613 -113.39948 5.58665 2.56373 -112.70478 941.13550
|
|
2340.0000 -119.72010 -113.84192 5.87818 2.54281 -112.98875 926.92691
|
|
2345.0000 -119.22457 -112.77377 6.45080 2.52081 -113.28730 881.30254
|
|
2350.0000 -119.35845 -111.87728 7.48117 2.58886 -112.36375 943.55246
|
|
2355.0000 -117.77858 -110.91100 6.86758 2.65550 -111.45936 1056.62259
|
|
2360.0000 -117.48251 -110.96269 6.51982 2.66687 -111.30499 1011.92624
|
|
2365.0000 -118.00397 -111.64426 6.35971 2.71467 -110.65631 1027.26081
|
|
2370.0000 -118.73356 -112.09585 6.63770 2.63445 -111.74495 986.52288
|
|
2375.0000 -118.51643 -112.14063 6.37580 2.56419 -112.69859 914.17651
|
|
2380.0000 -119.76463 -113.92215 5.84248 2.56662 -112.66563 930.55668
|
|
2385.0000 -117.49184 -110.79459 6.69726 2.59587 -112.26867 972.09677
|
|
2390.0000 -117.50985 -111.50494 6.00491 2.70217 -110.82587 999.85717
|
|
2395.0000 -116.66460 -109.92141 6.74319 2.69049 -110.98439 1019.52253
|
|
2400.0000 -117.64397 -109.67936 7.96461 2.79152 -109.61324 1091.39229
|
|
2405.0000 -117.22122 -108.72841 8.49281 2.81905 -109.23956 1143.77575
|
|
2410.0000 -115.17132 -108.22618 6.94515 2.82015 -109.22474 1132.12620
|
|
2415.0000 -118.25116 -111.16378 7.08738 2.76308 -109.99930 1060.70017
|
|
2420.0000 -116.82613 -110.24481 6.58132 2.70471 -110.79143 1004.69446
|
|
2425.0000 -116.70954 -109.68998 7.01956 2.71997 -110.58435 1016.39350
|
|
2430.0000 -116.80310 -109.50641 7.29669 2.73529 -110.37637 1039.59162
|
|
2435.0000 -117.27080 -110.73442 6.53638 2.77505 -109.83681 1085.87829
|
|
2440.0000 -117.19846 -111.75789 5.44057 2.71764 -110.61598 1027.72012
|
|
2445.0000 -119.32588 -111.89917 7.42671 2.61345 -112.03007 977.34981
|
|
2450.0000 -119.76552 -112.18817 7.57735 2.61382 -112.02506 966.00251
|
|
2455.0000 -119.19218 -113.91575 5.27643 2.52906 -113.17532 932.52630
|
|
2460.0000 -117.61832 -111.15983 6.45849 2.58497 -112.41661 951.89180
|
|
2465.0000 -117.53421 -110.57760 6.95660 2.75726 -110.07816 1092.62675
|
|
2470.0000 -118.61708 -112.33825 6.27883 2.64088 -111.65768 1006.40452
|
|
2475.0000 -116.85666 -110.86459 5.99207 2.66649 -111.31016 1030.23899
|
|
2480.0000 -117.73553 -111.57126 6.16427 2.71993 -110.58485 1018.00957
|
|
2485.0000 -119.08118 -113.01282 6.06836 2.63906 -111.68246 992.87322
|
|
2490.0000 -119.55610 -112.64257 6.91354 2.53635 -113.07645 901.64369
|
|
2495.0000 -117.40962 -111.53173 5.87789 2.64665 -111.57950 972.42850
|
|
2500.0000 -118.17265 -110.82187 7.35078 2.66206 -111.37022 1036.03320
|
|
FREEZING PROCESS: loop number 11 T-loop= 981.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 981.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.30722 -1.96106 -0.52410
|
|
force_rgl> df(natom) -4.94765 -0.45183 -3.32306
|
|
2505.0000 -116.67580 -110.55489 6.12090 2.75833 -110.06371 1048.05994
|
|
2510.0000 -117.41842 -110.47805 6.94036 2.76802 -109.93217 1092.82261
|
|
2515.0000 -118.78142 -113.45393 5.32748 2.71802 -110.61077 1059.58295
|
|
2520.0000 -118.96981 -112.41728 6.55253 2.53066 -113.15363 916.15207
|
|
2525.0000 -118.95779 -112.21315 6.74464 2.52477 -113.23366 914.69114
|
|
2530.0000 -118.86428 -113.18808 5.67620 2.53074 -113.15253 904.43023
|
|
2535.0000 -118.26246 -111.93695 6.32551 2.54528 -112.95517 916.57585
|
|
2540.0000 -120.06796 -114.35584 5.71212 2.55354 -112.84312 915.05656
|
|
2545.0000 -118.67131 -112.16197 6.50934 2.51515 -113.36410 911.05082
|
|
2550.0000 -117.28381 -110.00560 7.27820 2.72652 -110.49541 1049.37195
|
|
2555.0000 -117.45463 -112.11043 5.34421 2.64910 -111.54624 967.45089
|
|
2560.0000 -119.46318 -112.99672 6.46646 2.58085 -112.47243 943.89019
|
|
2565.0000 -117.68920 -112.22781 5.46140 2.59374 -112.29746 946.84850
|
|
2570.0000 -116.75158 -110.63353 6.11805 2.69246 -110.95775 995.67607
|
|
2575.0000 -116.86512 -109.13044 7.73469 2.73378 -110.39693 1032.13490
|
|
2580.0000 -118.79513 -112.06345 6.73168 2.67835 -111.14926 1022.42086
|
|
2585.0000 -119.61576 -113.24603 6.36974 2.53843 -113.04818 914.53434
|
|
2590.0000 -117.89762 -112.76325 5.13437 2.56675 -112.66386 923.76627
|
|
2595.0000 -118.10667 -111.86272 6.24396 2.62389 -111.88831 958.19248
|
|
2600.0000 -118.25449 -112.80753 5.44696 2.58670 -112.39310 938.05024
|
|
2605.0000 -120.00090 -114.17891 5.82200 2.46323 -114.06885 845.87963
|
|
2610.0000 -118.28744 -112.74517 5.54227 2.55027 -112.88754 926.96969
|
|
2615.0000 -117.89987 -111.98753 5.91234 2.61619 -111.99281 939.94193
|
|
2620.0000 -117.78314 -111.16199 6.62115 2.68514 -111.05707 1030.40065
|
|
2625.0000 -119.58880 -113.91018 5.67862 2.58839 -112.37009 957.23927
|
|
2630.0000 -118.94859 -113.39646 5.55212 2.46720 -114.01499 865.60989
|
|
2635.0000 -119.04820 -113.51112 5.53708 2.55806 -112.78175 939.92106
|
|
2640.0000 -118.68545 -112.36077 6.32468 2.52993 -113.16360 861.10340
|
|
2645.0000 -117.84310 -111.76312 6.07998 2.61432 -112.01826 975.12681
|
|
2650.0000 -118.61857 -111.74353 6.87504 2.66204 -111.37051 1009.42958
|
|
2655.0000 -116.76595 -109.81321 6.95274 2.73316 -110.40537 1029.32071
|
|
2660.0000 -117.80888 -110.51318 7.29570 2.77064 -109.89659 1064.31420
|
|
2665.0000 -118.07050 -112.15394 5.91656 2.61215 -112.04770 953.60401
|
|
2670.0000 -114.96355 -107.61500 7.34855 2.76906 -109.91813 1074.47089
|
|
2675.0000 -117.21624 -110.46768 6.74856 2.88902 -108.29000 1156.82297
|
|
2680.0000 -116.65936 -110.01445 6.64490 2.80217 -109.46869 1118.61474
|
|
2685.0000 -118.25170 -112.53083 5.72086 2.67370 -111.21226 1003.00008
|
|
2690.0000 -117.72343 -111.18132 6.54211 2.66606 -111.31599 1005.54283
|
|
2695.0000 -117.34454 -111.72575 5.61878 2.66394 -111.34474 995.52972
|
|
2700.0000 -116.87036 -110.67139 6.19897 2.65944 -111.40587 963.40473
|
|
2705.0000 -116.81892 -108.32680 8.49211 2.84974 -108.82303 1149.63950
|
|
2710.0000 -117.72579 -109.83760 7.88819 2.88083 -108.40114 1143.13666
|
|
2715.0000 -117.56001 -110.86378 6.69623 2.70193 -110.82910 1025.17926
|
|
2720.0000 -116.78155 -110.32078 6.46076 2.71909 -110.59623 1038.10966
|
|
2725.0000 -117.57941 -111.70030 5.87911 2.65329 -111.48935 974.08511
|
|
2730.0000 -119.91078 -112.66622 7.24456 2.57599 -112.53838 904.80856
|
|
2735.0000 -117.91759 -111.79300 6.12459 2.64822 -111.55811 987.92978
|
|
2740.0000 -119.34193 -112.95432 6.38760 2.56401 -112.70109 937.55583
|
|
2745.0000 -118.77083 -112.44707 6.32376 2.60872 -112.09420 936.09858
|
|
2750.0000 -119.44746 -112.72770 6.71976 2.59289 -112.30902 965.81786
|
|
FREEZING PROCESS: loop number 12 T-loop= 956.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 956.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.31737 3.44185 0.88882
|
|
force_rgl> df(natom) -6.17989 3.52157 0.86179
|
|
2755.0000 -118.92166 -113.64272 5.27894 2.50614 -113.48643 866.83242
|
|
2760.0000 -119.15161 -112.92267 6.22895 2.53947 -113.03411 890.65655
|
|
2765.0000 -117.49242 -109.79153 7.70088 2.58049 -112.47733 954.22724
|
|
2770.0000 -116.96678 -110.37781 6.58897 2.70857 -110.73904 1053.65075
|
|
2775.0000 -117.46728 -111.14944 6.31784 2.70782 -110.74928 1048.16972
|
|
2780.0000 -117.23358 -110.79699 6.43659 2.67032 -111.25819 1009.13076
|
|
2785.0000 -116.26061 -109.37660 6.88401 2.73499 -110.38046 1040.27757
|
|
2790.0000 -116.82888 -110.14561 6.68327 2.76310 -109.99902 1103.67998
|
|
2795.0000 -117.73335 -111.55802 6.17534 2.71527 -110.64817 1048.92906
|
|
2800.0000 -117.54712 -110.76080 6.78632 2.66705 -111.30253 1037.74470
|
|
2805.0000 -118.79378 -111.73345 7.06033 2.66978 -111.26550 979.32589
|
|
2810.0000 -118.97686 -112.22327 6.75359 2.60651 -112.12422 964.13565
|
|
2815.0000 -117.88805 -111.12770 6.76036 2.55693 -112.79718 897.46348
|
|
2820.0000 -117.97065 -111.60267 6.36798 2.64070 -111.66014 998.88936
|
|
2825.0000 -117.74202 -111.35019 6.39184 2.66831 -111.28543 1010.12197
|
|
2830.0000 -117.98208 -112.91009 5.07199 2.63904 -111.68270 996.69683
|
|
2835.0000 -119.59659 -113.82612 5.77047 2.52594 -113.21771 902.23291
|
|
2840.0000 -119.87451 -113.18321 6.69131 2.54783 -112.92067 934.31544
|
|
2845.0000 -118.11164 -112.66984 5.44180 2.49265 -113.66957 867.34809
|
|
2850.0000 -120.85297 -114.01298 6.83999 2.54495 -112.95973 935.74146
|
|
2855.0000 -118.24795 -113.01857 5.22938 2.52564 -113.22186 864.36290
|
|
2860.0000 -117.34987 -110.78670 6.56316 2.65066 -111.52505 975.83133
|
|
2865.0000 -116.95815 -110.78519 6.17297 2.70731 -110.75621 1010.01706
|
|
2870.0000 -117.22808 -111.36163 5.86645 2.71561 -110.64353 1022.61304
|
|
2875.0000 -117.99100 -112.10301 5.88799 2.65369 -111.48389 1019.06216
|
|
2880.0000 -117.44637 -110.55990 6.88647 2.59745 -112.24720 962.28933
|
|
2885.0000 -118.88492 -111.85551 7.02941 2.69661 -110.90137 1064.50833
|
|
2890.0000 -118.21471 -113.24164 4.97307 2.61139 -112.05793 1006.36362
|
|
2895.0000 -119.36574 -113.22148 6.14426 2.52097 -113.28511 887.45427
|
|
2900.0000 -118.38043 -111.18853 7.19190 2.63383 -111.75339 979.02490
|
|
2905.0000 -117.58065 -111.83992 5.74072 2.64582 -111.59069 1021.25176
|
|
2910.0000 -118.18483 -113.04831 5.13653 2.58334 -112.43865 960.44523
|
|
2915.0000 -118.99359 -112.88408 6.10951 2.51218 -113.40442 888.54175
|
|
2920.0000 -118.35429 -112.84675 5.50754 2.55737 -112.79118 901.71348
|
|
2925.0000 -118.82633 -111.93215 6.89418 2.63123 -111.78874 986.62826
|
|
2930.0000 -118.66725 -111.71903 6.94822 2.66625 -111.31335 1004.43109
|
|
2935.0000 -118.22144 -110.69850 7.52295 2.70210 -110.82681 1022.96570
|
|
2940.0000 -118.40985 -110.99096 7.41889 2.67166 -111.24002 1039.49886
|
|
2945.0000 -117.67201 -109.99464 7.67737 2.72374 -110.53318 1008.24894
|
|
2950.0000 -119.79004 -114.20948 5.58056 2.55862 -112.77423 968.26479
|
|
2955.0000 -119.98405 -114.90896 5.07509 2.42638 -114.56898 813.37527
|
|
2960.0000 -120.27997 -115.02909 5.25089 2.38598 -115.11733 835.68110
|
|
2965.0000 -119.14550 -112.49681 6.64869 2.46616 -114.02912 879.16549
|
|
2970.0000 -118.59750 -112.17985 6.41766 2.60042 -112.20683 968.96896
|
|
2975.0000 -118.08234 -111.62672 6.45562 2.62365 -111.89155 989.48337
|
|
2980.0000 -118.11380 -112.84556 5.26824 2.62751 -111.83923 954.22512
|
|
2985.0000 -116.61143 -110.33348 6.27795 2.62967 -111.80991 992.45949
|
|
2990.0000 -117.14474 -110.93431 6.21043 2.66442 -111.33821 1002.93771
|
|
2995.0000 -119.14119 -112.34574 6.79545 2.63019 -111.80285 950.19851
|
|
3000.0000 -119.07364 -112.19347 6.88016 2.53837 -113.04898 872.53536
|
|
FREEZING PROCESS: loop number 13 T-loop= 931.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 931.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.85783 1.31801 0.93363
|
|
force_rgl> df(natom) 0.61504 0.99066 0.29142
|
|
3005.0000 -118.41863 -111.66492 6.75370 2.61058 -112.06901 966.24983
|
|
3010.0000 -118.14943 -113.45937 4.69005 2.63443 -111.74523 889.24961
|
|
3015.0000 -118.93438 -113.44192 5.49246 2.52810 -113.18846 887.88966
|
|
3020.0000 -119.42819 -113.05850 6.36968 2.49230 -113.67431 901.86844
|
|
3025.0000 -120.53510 -114.47907 6.05603 2.51925 -113.30856 913.96294
|
|
3030.0000 -118.47446 -111.59612 6.87834 2.59008 -112.34717 945.42099
|
|
3035.0000 -118.46095 -112.99781 5.46314 2.59657 -112.25915 949.24791
|
|
3040.0000 -118.40246 -112.87448 5.52798 2.58415 -112.42766 925.92490
|
|
3045.0000 -118.26737 -113.18034 5.08703 2.53350 -113.11506 895.30297
|
|
3050.0000 -118.62204 -112.75913 5.86291 2.52700 -113.20329 909.89530
|
|
3055.0000 -118.61765 -112.90345 5.71420 2.55327 -112.84681 898.33400
|
|
3060.0000 -116.81389 -111.15181 5.66208 2.59506 -112.27968 973.27106
|
|
3065.0000 -117.76433 -110.83155 6.93279 2.70376 -110.80437 1016.10243
|
|
3070.0000 -117.86574 -111.14296 6.72277 2.67129 -111.24496 1022.48995
|
|
3075.0000 -119.49171 -113.25854 6.23317 2.61694 -111.98266 996.31816
|
|
3080.0000 -117.71139 -112.49866 5.21273 2.58756 -112.38142 944.39564
|
|
3085.0000 -118.52399 -112.98979 5.53420 2.61088 -112.06493 949.83439
|
|
3090.0000 -119.23518 -113.77165 5.46353 2.56680 -112.66310 960.53865
|
|
3095.0000 -119.18286 -113.35409 5.82877 2.47428 -113.91879 866.57778
|
|
3100.0000 -118.59161 -111.60358 6.98803 2.54934 -112.90019 957.01094
|
|
3105.0000 -117.41481 -111.29376 6.12105 2.63173 -111.78196 975.75100
|
|
3110.0000 -119.76290 -114.18835 5.57455 2.57519 -112.54935 922.45508
|
|
3115.0000 -119.61443 -113.72492 5.88952 2.51258 -113.39898 892.94198
|
|
3120.0000 -118.57701 -113.36949 5.20751 2.54145 -113.00724 898.71172
|
|
3125.0000 -118.89660 -112.74798 6.14862 2.52832 -113.18536 919.58273
|
|
3130.0000 -117.10791 -109.83415 7.27376 2.64385 -111.61738 999.21750
|
|
3135.0000 -118.76523 -112.79746 5.96777 2.62047 -111.93478 975.40772
|
|
3140.0000 -118.16875 -111.36885 6.79990 2.61078 -112.06630 993.96299
|
|
3145.0000 -119.28758 -113.73716 5.55043 2.52449 -113.23736 919.84639
|
|
3150.0000 -118.60675 -111.90606 6.70069 2.56604 -112.67349 912.66745
|
|
3155.0000 -119.13634 -112.31144 6.82490 2.65512 -111.46443 989.18622
|
|
3160.0000 -119.98307 -114.40716 5.57591 2.49821 -113.59401 876.14042
|
|
3165.0000 -120.83048 -115.59034 5.24014 2.40441 -114.86719 824.00334
|
|
3170.0000 -120.54911 -114.69188 5.85723 2.38895 -115.07691 766.83477
|
|
3175.0000 -119.94006 -115.03658 4.90349 2.41024 -114.78796 808.46810
|
|
3180.0000 -119.73348 -113.39198 6.34150 2.46595 -114.03194 848.76220
|
|
3185.0000 -119.42655 -113.18837 6.23818 2.55600 -112.80968 909.26041
|
|
3190.0000 -118.96329 -112.75692 6.20637 2.57267 -112.58352 949.67942
|
|
3195.0000 -120.22301 -114.47714 5.74586 2.50812 -113.45952 893.38238
|
|
3200.0000 -119.51347 -113.96467 5.54880 2.41837 -114.67761 814.98315
|
|
3205.0000 -120.06773 -113.47978 6.58795 2.54006 -113.02609 928.67017
|
|
3210.0000 -117.71704 -112.03493 5.68211 2.57351 -112.57206 925.08471
|
|
3215.0000 -118.54644 -112.79295 5.75349 2.59555 -112.27292 955.47904
|
|
3220.0000 -119.32490 -112.40975 6.91515 2.55962 -112.76057 942.82301
|
|
3225.0000 -118.69847 -112.50659 6.19188 2.60672 -112.12136 956.24226
|
|
3230.0000 -117.31863 -110.98603 6.33259 2.64994 -111.53481 968.09556
|
|
3235.0000 -118.18790 -112.16637 6.02153 2.62730 -111.84206 953.30730
|
|
3240.0000 -119.00804 -113.74091 5.26712 2.50990 -113.43543 896.66886
|
|
3245.0000 -117.87497 -113.18478 4.69019 2.50620 -113.48567 885.08469
|
|
3250.0000 -118.41110 -113.01250 5.39860 2.51259 -113.39886 878.42655
|
|
FREEZING PROCESS: loop number 14 T-loop= 906.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 906.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.49251 -3.44556 -1.91110
|
|
force_rgl> df(natom) -1.19499 -0.01389 0.46804
|
|
3255.0000 -119.44713 -113.33099 6.11614 2.49653 -113.61687 908.97645
|
|
3260.0000 -119.72774 -113.73779 5.98994 2.49357 -113.65699 867.52170
|
|
3265.0000 -117.08858 -110.73526 6.35332 2.61879 -111.95756 976.41438
|
|
3270.0000 -117.95497 -111.61322 6.34175 2.64151 -111.64924 1011.31308
|
|
3275.0000 -119.07916 -113.68448 5.39467 2.53611 -113.07971 913.51396
|
|
3280.0000 -118.95795 -113.02734 5.93060 2.48421 -113.78413 861.84529
|
|
3285.0000 -119.74880 -114.14722 5.60157 2.51146 -113.41426 911.38936
|
|
3290.0000 -120.32198 -115.41864 4.90334 2.42952 -114.52633 807.85480
|
|
3295.0000 -120.48923 -115.69326 4.79597 2.39362 -115.01358 820.86340
|
|
3300.0000 -118.61100 -112.98609 5.62492 2.42578 -114.57706 834.62651
|
|
3305.0000 -118.67231 -113.47856 5.19375 2.56093 -112.74277 926.64178
|
|
3310.0000 -119.77025 -114.63108 5.13917 2.47516 -113.90691 874.79289
|
|
3315.0000 -119.69595 -114.25484 5.44111 2.39720 -114.96505 794.77611
|
|
3320.0000 -119.46106 -113.99717 5.46389 2.46797 -114.00450 860.95701
|
|
3325.0000 -118.68372 -112.73459 5.94913 2.48959 -113.71107 884.79109
|
|
3330.0000 -118.97524 -112.57010 6.40514 2.54783 -112.92063 934.29041
|
|
3335.0000 -118.28296 -113.02399 5.25897 2.54712 -112.93021 942.08098
|
|
3340.0000 -118.46176 -113.98356 4.47820 2.56205 -112.72757 908.23207
|
|
3345.0000 -117.62879 -111.85229 5.77649 2.60372 -112.16206 983.90982
|
|
3350.0000 -119.14037 -112.91964 6.22073 2.53668 -113.07199 904.63098
|
|
3355.0000 -117.50239 -111.63503 5.86736 2.59356 -112.30002 943.31263
|
|
3360.0000 -117.64832 -112.59314 5.05517 2.58670 -112.39303 974.34281
|
|
3365.0000 -118.92161 -113.16431 5.75731 2.58427 -112.42599 918.88691
|
|
3370.0000 -120.05827 -113.80110 6.25717 2.50101 -113.55605 900.32118
|
|
3375.0000 -119.05305 -113.41517 5.63788 2.45885 -114.12830 877.35536
|
|
3380.0000 -118.63980 -112.52003 6.11977 2.57989 -112.48544 930.90990
|
|
3385.0000 -119.02513 -113.00124 6.02390 2.49335 -113.66009 904.29089
|
|
3390.0000 -117.33803 -111.02463 6.31340 2.62757 -111.83840 952.58191
|
|
3395.0000 -118.31690 -110.72842 7.58847 2.66758 -111.29532 994.53665
|
|
3400.0000 -115.49878 -109.34443 6.15435 2.80369 -109.44803 1084.08703
|
|
3405.0000 -117.67070 -110.57850 7.09221 2.78840 -109.65557 1076.92847
|
|
3410.0000 -120.16377 -113.36863 6.79514 2.56865 -112.63808 950.50559
|
|
3415.0000 -118.62275 -111.44888 7.17387 2.57521 -112.54899 949.89725
|
|
3420.0000 -118.57048 -112.24334 6.32714 2.58784 -112.37759 931.25704
|
|
3425.0000 -118.37486 -111.90244 6.47242 2.61678 -111.98486 964.69397
|
|
3430.0000 -117.70666 -111.61608 6.09058 2.62165 -111.91873 951.56523
|
|
3435.0000 -118.76383 -112.82037 5.94347 2.62214 -111.91209 959.96922
|
|
3440.0000 -117.20529 -111.82929 5.37599 2.59300 -112.30762 926.79396
|
|
3445.0000 -118.95715 -111.73674 7.22041 2.58277 -112.44647 924.81577
|
|
3450.0000 -118.93835 -111.73387 7.20448 2.64936 -111.54269 978.42623
|
|
3455.0000 -119.25421 -113.62395 5.63026 2.52897 -113.17656 860.43488
|
|
3460.0000 -119.22071 -113.59418 5.62653 2.51092 -113.42154 869.34189
|
|
3465.0000 -118.67587 -114.12768 4.54819 2.51207 -113.40590 902.76917
|
|
3470.0000 -118.98749 -114.84530 4.14220 2.49379 -113.65410 835.90325
|
|
3475.0000 -119.34771 -113.61208 5.73564 2.50849 -113.45453 903.09401
|
|
3480.0000 -118.30205 -112.26071 6.04134 2.53875 -113.04391 928.58442
|
|
3485.0000 -118.93199 -113.89827 5.03371 2.60069 -112.20323 968.68437
|
|
3490.0000 -119.39052 -114.67260 4.71792 2.47503 -113.90861 885.05335
|
|
3495.0000 -121.01751 -115.06683 5.95068 2.38778 -115.09290 795.53947
|
|
3500.0000 -120.58918 -114.25368 6.33550 2.41916 -114.66688 845.09523
|
|
FREEZING PROCESS: loop number 15 T-loop= 881.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 881.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -9.60194 2.69422 -6.58865
|
|
force_rgl> df(natom) -7.33262 -1.24597 2.74753
|
|
3505.0000 -121.09381 -115.40348 5.69033 2.37517 -115.26396 778.69034
|
|
3510.0000 -118.66111 -113.39267 5.26844 2.40542 -114.85349 809.90104
|
|
3515.0000 -119.01981 -113.23797 5.78183 2.51672 -113.34284 885.51494
|
|
3520.0000 -118.68992 -113.17790 5.51202 2.53040 -113.15714 899.38960
|
|
3525.0000 -119.46006 -113.44127 6.01879 2.52905 -113.17549 930.95069
|
|
3530.0000 -117.90885 -111.72282 6.18604 2.59342 -112.30185 962.88629
|
|
3535.0000 -119.13470 -113.23658 5.89812 2.57715 -112.52269 950.30597
|
|
3540.0000 -118.21599 -112.52125 5.69474 2.56213 -112.72649 878.22547
|
|
3545.0000 -118.90980 -112.55475 6.35505 2.51854 -113.31817 862.03449
|
|
3550.0000 -119.30180 -111.81496 7.48684 2.58559 -112.40821 950.20258
|
|
3555.0000 -119.68292 -114.98643 4.69649 2.51653 -113.34537 884.49690
|
|
3560.0000 -118.29746 -113.22766 5.06980 2.47120 -113.96069 862.49824
|
|
3565.0000 -119.75251 -114.10030 5.65221 2.45657 -114.15925 880.54638
|
|
3570.0000 -120.01237 -113.71163 6.30074 2.52105 -113.28411 919.70377
|
|
3575.0000 -118.69598 -112.53172 6.16426 2.53980 -113.02961 940.74117
|
|
3580.0000 -118.50033 -111.75105 6.74929 2.54031 -113.02267 898.51599
|
|
3585.0000 -118.79416 -112.39123 6.40294 2.52548 -113.22397 902.22500
|
|
3590.0000 -118.82054 -113.73890 5.08164 2.51699 -113.33919 910.67197
|
|
3595.0000 -119.10341 -113.70943 5.39398 2.48395 -113.78766 856.99379
|
|
3600.0000 -119.62479 -113.89976 5.72503 2.45611 -114.16550 831.53370
|
|
3605.0000 -119.22757 -114.14702 5.08056 2.46151 -114.09218 883.26607
|
|
3610.0000 -119.89022 -114.00168 5.88854 2.49183 -113.68062 892.03096
|
|
3615.0000 -120.28236 -114.89359 5.38878 2.45225 -114.21787 836.72472
|
|
3620.0000 -119.80604 -114.30550 5.50054 2.41559 -114.71538 792.55565
|
|
3625.0000 -120.14523 -114.54852 5.59671 2.43167 -114.49716 812.77945
|
|
3630.0000 -119.39932 -113.31292 6.08640 2.48524 -113.77015 870.49934
|
|
3635.0000 -118.53608 -112.44326 6.09281 2.55098 -112.87783 931.05719
|
|
3640.0000 -120.15342 -114.96100 5.19242 2.46858 -113.99624 866.94155
|
|
3645.0000 -118.92774 -112.96866 5.95908 2.50228 -113.53884 859.33974
|
|
3650.0000 -119.15699 -113.43452 5.72247 2.58298 -112.44351 938.97431
|
|
3655.0000 -119.80108 -114.25674 5.54434 2.46296 -114.07247 846.59766
|
|
3660.0000 -117.63322 -112.79658 4.83664 2.53718 -113.06515 919.41102
|
|
3665.0000 -117.47246 -112.37656 5.09590 2.55484 -112.82542 856.20875
|
|
3670.0000 -117.92109 -111.09287 6.82822 2.62338 -111.89527 925.10983
|
|
3675.0000 -118.94244 -112.73638 6.20606 2.63044 -111.79948 999.36667
|
|
3680.0000 -119.15038 -112.75522 6.39516 2.52694 -113.20415 884.38883
|
|
3685.0000 -118.31743 -111.18424 7.13319 2.59107 -112.33381 970.09959
|
|
3690.0000 -119.67525 -114.56510 5.11014 2.52489 -113.23194 885.80819
|
|
3695.0000 -119.12666 -114.29962 4.82704 2.42578 -114.57711 837.06147
|
|
3700.0000 -120.69546 -114.73689 5.95857 2.41620 -114.70712 842.91375
|
|
3705.0000 -120.77430 -114.93146 5.84284 2.39000 -115.06266 806.18264
|
|
3710.0000 -120.47299 -114.05565 6.41734 2.40186 -114.90170 824.55880
|
|
3715.0000 -120.02814 -113.80568 6.22246 2.45899 -114.12632 847.98643
|
|
3720.0000 -119.64372 -114.91149 4.73223 2.42680 -114.56332 826.59167
|
|
3725.0000 -120.84190 -114.69489 6.14701 2.43103 -114.50585 830.54890
|
|
3730.0000 -119.15757 -114.06089 5.09667 2.42790 -114.54837 799.21592
|
|
3735.0000 -119.56369 -113.36944 6.19425 2.50124 -113.55295 872.21035
|
|
3740.0000 -118.78477 -112.39605 6.38872 2.59419 -112.29139 943.62101
|
|
3745.0000 -117.90182 -112.26585 5.63597 2.63761 -111.70217 977.17136
|
|
3750.0000 -118.17045 -112.24445 5.92600 2.57991 -112.48529 921.63393
|
|
FREEZING PROCESS: loop number 16 T-loop= 856.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 856.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.23939 -2.12207 7.05412
|
|
force_rgl> df(natom) 2.70338 -0.86237 0.31838
|
|
3755.0000 -117.94468 -112.19030 5.75437 2.59332 -112.30329 905.03817
|
|
3760.0000 -119.20559 -113.48322 5.72237 2.55408 -112.83574 914.45018
|
|
3765.0000 -121.05972 -115.59555 5.46417 2.44542 -114.31052 837.22498
|
|
3770.0000 -120.37217 -114.67117 5.70100 2.41398 -114.73728 768.18489
|
|
3775.0000 -119.31810 -113.85121 5.46689 2.44545 -114.31018 877.14768
|
|
3780.0000 -118.14353 -113.77373 4.36980 2.51025 -113.43061 879.33941
|
|
3785.0000 -118.54546 -113.44519 5.10027 2.46523 -114.04168 824.58574
|
|
3790.0000 -119.93572 -114.00284 5.93288 2.50662 -113.47989 884.25306
|
|
3795.0000 -119.43541 -113.61033 5.82508 2.47277 -113.93939 874.90398
|
|
3800.0000 -120.25260 -115.50583 4.74677 2.42288 -114.61648 810.25345
|
|
3805.0000 -119.27393 -114.59403 4.67990 2.42065 -114.64674 813.14282
|
|
3810.0000 -119.31047 -113.86832 5.44215 2.45748 -114.14686 849.89177
|
|
3815.0000 -119.67267 -114.29853 5.37414 2.44391 -114.33105 837.07962
|
|
3820.0000 -119.04112 -114.19304 4.84808 2.42382 -114.60368 859.08783
|
|
3825.0000 -121.00088 -115.39972 5.60116 2.45020 -114.24570 822.78604
|
|
3830.0000 -121.36177 -116.61109 4.75069 2.32655 -115.92380 774.11169
|
|
3835.0000 -120.71864 -115.04031 5.67833 2.39759 -114.95970 828.60255
|
|
3840.0000 -119.20942 -114.73540 4.47401 2.43686 -114.42668 836.89636
|
|
3845.0000 -120.12634 -114.68878 5.43756 2.44626 -114.29917 845.42894
|
|
3850.0000 -118.30384 -112.86090 5.44294 2.46514 -114.04293 873.09984
|
|
3855.0000 -119.19267 -112.60709 6.58558 2.52208 -113.27017 899.54392
|
|
3860.0000 -119.62337 -112.84126 6.78212 2.54175 -113.00310 926.34995
|
|
3865.0000 -119.00562 -113.08352 5.92210 2.54681 -112.93444 942.49688
|
|
3870.0000 -118.90844 -113.62862 5.27982 2.41099 -114.77778 852.49987
|
|
3875.0000 -118.88353 -114.32602 4.55751 2.45590 -114.16828 846.14294
|
|
3880.0000 -122.17528 -116.14611 6.02917 2.37701 -115.23907 805.19857
|
|
3885.0000 -118.73092 -113.63102 5.09990 2.41376 -114.74026 816.99613
|
|
3890.0000 -120.21661 -115.16193 5.05468 2.46428 -114.05451 846.81501
|
|
3895.0000 -119.05127 -113.67972 5.37154 2.43977 -114.38720 854.17128
|
|
3900.0000 -119.81808 -114.23288 5.58519 2.49629 -113.62010 879.22788
|
|
3905.0000 -118.64999 -112.14753 6.50246 2.53793 -113.05495 921.39969
|
|
3910.0000 -118.53292 -113.09678 5.43614 2.52146 -113.27857 898.82943
|
|
3915.0000 -119.17234 -113.63631 5.53604 2.53403 -113.10790 891.82099
|
|
3920.0000 -120.67075 -113.89070 6.78005 2.45046 -114.24216 867.67860
|
|
3925.0000 -120.04144 -115.29264 4.74880 2.40645 -114.83950 804.68918
|
|
3930.0000 -119.99387 -113.62498 6.36888 2.47827 -113.86466 878.58990
|
|
3935.0000 -120.24907 -114.41919 5.82988 2.47077 -113.96656 852.33526
|
|
3940.0000 -121.89894 -115.54505 6.35389 2.39894 -114.94137 825.09081
|
|
3945.0000 -119.52548 -114.11742 5.40806 2.41046 -114.78506 799.26802
|
|
3950.0000 -120.30789 -113.95560 6.35229 2.48375 -113.79035 862.66979
|
|
3955.0000 -120.14783 -115.57000 4.57783 2.40037 -114.92193 856.62698
|
|
3960.0000 -120.85275 -114.16006 6.69269 2.33763 -115.77349 757.46578
|
|
3965.0000 -119.54592 -113.53999 6.00593 2.51540 -113.36074 909.86883
|
|
3970.0000 -119.94967 -113.88450 6.06517 2.46821 -114.00128 884.02714
|
|
3975.0000 -119.69023 -114.73344 4.95679 2.40332 -114.88187 792.32636
|
|
3980.0000 -121.09460 -115.49727 5.59734 2.36735 -115.37015 786.01402
|
|
3985.0000 -119.27413 -113.81261 5.46152 2.42996 -114.52034 869.21187
|
|
3990.0000 -119.10350 -113.59754 5.50596 2.48415 -113.78491 879.31866
|
|
3995.0000 -117.98071 -110.41366 7.56705 2.65879 -111.41469 968.67279
|
|
4000.0000 -117.12210 -112.14768 4.97442 2.64122 -111.65319 948.88209
|
|
FREEZING PROCESS: loop number 17 T-loop= 831.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 831.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.34964 -0.37081 0.85398
|
|
force_rgl> df(natom) -4.71229 0.62603 0.89565
|
|
4005.0000 -119.31007 -113.78458 5.52549 2.54902 -112.90452 889.53063
|
|
4010.0000 -119.17317 -112.33890 6.83427 2.54360 -112.97807 899.98912
|
|
4015.0000 -118.99546 -111.26812 7.72734 2.57405 -112.56479 889.95584
|
|
4020.0000 -118.26583 -112.06167 6.20416 2.64207 -111.64160 993.71523
|
|
4025.0000 -118.83876 -113.01260 5.82616 2.60189 -112.18696 961.60690
|
|
4030.0000 -120.24978 -114.53722 5.71256 2.50328 -113.52528 873.48947
|
|
4035.0000 -120.01768 -114.22225 5.79543 2.42141 -114.63642 821.76652
|
|
4040.0000 -119.78813 -114.32061 5.46752 2.46635 -114.02642 875.64616
|
|
4045.0000 -119.55021 -114.24903 5.30118 2.44426 -114.32628 856.65567
|
|
4050.0000 -120.07581 -114.87088 5.20493 2.44400 -114.32984 835.25548
|
|
4055.0000 -119.66488 -114.58535 5.07953 2.44612 -114.30102 831.86140
|
|
4060.0000 -119.78320 -114.99440 4.78880 2.41123 -114.77461 814.98030
|
|
4065.0000 -119.58622 -114.06698 5.51924 2.42420 -114.59853 818.32937
|
|
4070.0000 -119.39573 -114.24987 5.14586 2.46326 -114.06842 861.00637
|
|
4075.0000 -119.67250 -115.07576 4.59675 2.36556 -115.39440 788.22720
|
|
4080.0000 -120.24605 -114.95870 5.28735 2.42104 -114.64147 813.45287
|
|
4085.0000 -121.59030 -116.49547 5.09483 2.33904 -115.75437 786.58208
|
|
4090.0000 -120.88833 -115.09070 5.79762 2.33763 -115.77350 788.52428
|
|
4095.0000 -120.35493 -113.90728 6.44765 2.38352 -115.15065 777.40054
|
|
4100.0000 -120.12999 -114.34851 5.78147 2.44874 -114.26545 855.47994
|
|
4105.0000 -119.54359 -114.58898 4.95461 2.41813 -114.68094 814.56764
|
|
4110.0000 -120.31349 -115.23253 5.08096 2.40870 -114.80891 804.66734
|
|
4115.0000 -120.17092 -115.60025 4.57067 2.33119 -115.86091 753.82196
|
|
4120.0000 -119.05401 -114.90594 4.14807 2.37694 -115.23995 784.98207
|
|
4125.0000 -120.03036 -114.66118 5.36918 2.43781 -114.41376 839.59493
|
|
4130.0000 -120.22144 -115.50168 4.71976 2.41315 -114.74847 829.98018
|
|
4135.0000 -119.51705 -114.86797 4.64908 2.35821 -115.49411 763.04193
|
|
4140.0000 -119.73878 -114.07739 5.66140 2.41925 -114.66572 829.58947
|
|
4145.0000 -120.29058 -114.97744 5.31314 2.44788 -114.27711 864.73731
|
|
4150.0000 -118.99421 -113.25996 5.73425 2.44762 -114.28075 840.59674
|
|
4155.0000 -118.42560 -113.61485 4.81075 2.47902 -113.85451 890.27754
|
|
4160.0000 -120.76614 -116.07669 4.68945 2.37129 -115.31665 808.25132
|
|
4165.0000 -120.58887 -115.90686 4.68201 2.36804 -115.36078 791.95581
|
|
4170.0000 -120.42740 -115.66634 4.76105 2.36855 -115.35388 761.49335
|
|
4175.0000 -119.12186 -113.85417 5.26769 2.39031 -115.05847 824.51841
|
|
4180.0000 -120.83859 -115.62308 5.21551 2.40316 -114.88414 799.83110
|
|
4185.0000 -120.46060 -114.98061 5.47999 2.37028 -115.33033 765.87730
|
|
4190.0000 -118.99925 -114.70130 4.29795 2.37948 -115.20554 766.35978
|
|
4195.0000 -120.49986 -114.97998 5.51988 2.41543 -114.71755 815.25221
|
|
4200.0000 -119.76658 -113.92113 5.84545 2.38630 -115.11296 793.92614
|
|
4205.0000 -119.43102 -113.82978 5.60124 2.46400 -114.05834 845.80304
|
|
4210.0000 -119.15042 -114.39694 4.75348 2.47097 -113.96375 852.52820
|
|
4215.0000 -118.01453 -112.31687 5.69766 2.55321 -112.84762 936.58544
|
|
4220.0000 -120.31359 -114.56236 5.75123 2.51626 -113.34910 858.81372
|
|
4225.0000 -119.69461 -113.81804 5.87657 2.42203 -114.62795 860.13343
|
|
4230.0000 -118.71824 -112.08997 6.62827 2.55642 -112.80406 937.03385
|
|
4235.0000 -119.40349 -113.70249 5.70100 2.53277 -113.12497 899.29899
|
|
4240.0000 -119.30491 -113.89579 5.40912 2.53498 -113.09505 875.06961
|
|
4245.0000 -120.26580 -114.24467 6.02114 2.45532 -114.17616 854.58235
|
|
4250.0000 -120.63216 -115.15058 5.48158 2.39451 -115.00144 821.33838
|
|
FREEZING PROCESS: loop number 18 T-loop= 806.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 806.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.29809 2.89058 -2.39726
|
|
force_rgl> df(natom) -0.43779 0.10992 0.41266
|
|
4255.0000 -120.23649 -115.18053 5.05596 2.40000 -114.92699 805.13583
|
|
4260.0000 -120.32050 -115.31695 5.00355 2.36599 -115.38855 778.00677
|
|
4265.0000 -120.78116 -115.67951 5.10165 2.34492 -115.67448 783.15123
|
|
4270.0000 -120.67681 -115.39595 5.28086 2.36613 -115.38671 803.78748
|
|
4275.0000 -119.85913 -114.72628 5.13285 2.37547 -115.25996 777.03928
|
|
4280.0000 -120.63630 -116.05612 4.58017 2.36560 -115.39381 759.30289
|
|
4285.0000 -121.12591 -115.42726 5.69865 2.29584 -116.34063 749.55214
|
|
4290.0000 -120.00382 -115.65444 4.34938 2.32040 -116.00729 751.52696
|
|
4295.0000 -119.18679 -115.04411 4.14268 2.34709 -115.64515 776.93707
|
|
4300.0000 -120.56559 -115.46952 5.09607 2.40567 -114.85003 814.95546
|
|
4305.0000 -120.80537 -115.46797 5.33739 2.36461 -115.40725 800.72365
|
|
4310.0000 -120.55518 -115.46219 5.09299 2.35525 -115.53431 758.57663
|
|
4315.0000 -119.79289 -114.82237 4.97051 2.37579 -115.25562 785.87759
|
|
4320.0000 -119.49850 -113.53096 5.96754 2.43663 -114.42981 837.15254
|
|
4325.0000 -119.96936 -114.13111 5.83825 2.45293 -114.20858 828.19295
|
|
4330.0000 -120.57995 -115.99844 4.58151 2.46106 -114.09832 842.24827
|
|
4335.0000 -119.73320 -115.47307 4.26013 2.37750 -115.23230 784.96390
|
|
4340.0000 -120.71889 -115.03189 5.68700 2.35600 -115.52421 806.43707
|
|
4345.0000 -119.60514 -113.98847 5.61668 2.40791 -114.81961 831.73768
|
|
4350.0000 -120.62127 -115.46464 5.15664 2.37080 -115.32336 760.99255
|
|
4355.0000 -120.50022 -115.59672 4.90350 2.36601 -115.38827 787.68201
|
|
4360.0000 -118.52013 -114.27698 4.24315 2.40090 -114.91472 827.80714
|
|
4365.0000 -120.11040 -114.48923 5.62117 2.42925 -114.53000 827.97602
|
|
4370.0000 -118.07689 -112.60808 5.46881 2.54695 -112.93260 904.68314
|
|
4375.0000 -119.26219 -113.85548 5.40671 2.54010 -113.02552 910.43272
|
|
4380.0000 -118.90184 -113.79147 5.11038 2.50078 -113.55922 865.38310
|
|
4385.0000 -119.67946 -115.11614 4.56332 2.40601 -114.84538 797.88736
|
|
4390.0000 -120.33930 -114.30111 6.03819 2.41071 -114.78166 804.90230
|
|
4395.0000 -119.36767 -113.96308 5.40459 2.43164 -114.49752 802.82016
|
|
4400.0000 -118.78530 -113.78307 5.00224 2.50374 -113.51904 843.04207
|
|
4405.0000 -119.42343 -114.06465 5.35877 2.49009 -113.70431 831.64272
|
|
4410.0000 -118.93302 -114.32022 4.61280 2.44922 -114.25898 800.79173
|
|
4415.0000 -121.21860 -116.07622 5.14237 2.37383 -115.28215 777.63839
|
|
4420.0000 -121.21625 -117.74957 3.46667 2.24804 -116.98944 683.30266
|
|
4425.0000 -121.71129 -116.90150 4.80979 2.19927 -117.65135 654.40405
|
|
4430.0000 -120.31241 -114.23474 6.07767 2.33377 -115.82593 747.46835
|
|
4435.0000 -119.15421 -114.10589 5.04832 2.47364 -113.92748 881.23314
|
|
4440.0000 -121.67339 -116.03025 5.64314 2.38921 -115.07345 812.06338
|
|
4445.0000 -121.60108 -115.52637 6.07471 2.29193 -116.39372 745.82098
|
|
4450.0000 -120.17232 -114.56032 5.61200 2.37805 -115.22490 768.22072
|
|
4455.0000 -120.24272 -115.39475 4.84797 2.38087 -115.18661 802.46671
|
|
4460.0000 -120.34699 -115.82666 4.52033 2.36293 -115.43012 781.21333
|
|
4465.0000 -119.62973 -113.01667 6.61306 2.43044 -114.51389 829.18060
|
|
4470.0000 -120.81435 -115.01299 5.80135 2.43191 -114.49386 836.19415
|
|
4475.0000 -120.23500 -114.84825 5.38675 2.43376 -114.46883 851.10208
|
|
4480.0000 -121.13425 -115.41349 5.72076 2.37067 -115.32504 833.48708
|
|
4485.0000 -120.46601 -114.70899 5.75702 2.42435 -114.59647 840.34798
|
|
4490.0000 -119.23444 -114.37069 4.86374 2.38889 -115.07780 802.12233
|
|
4495.0000 -119.61576 -114.08059 5.53516 2.45880 -114.12889 850.65623
|
|
4500.0000 -119.57237 -114.76405 4.80832 2.46349 -114.06535 839.99364
|
|
FREEZING PROCESS: loop number 19 T-loop= 781.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 781.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.98137 -0.61941 -2.33793
|
|
force_rgl> df(natom) -1.44809 -0.37481 0.60645
|
|
4505.0000 -119.35565 -113.64858 5.70707 2.46485 -114.04687 835.62605
|
|
4510.0000 -120.89539 -115.07137 5.82402 2.42472 -114.59150 811.72606
|
|
4515.0000 -119.95889 -114.67072 5.28817 2.35476 -115.54101 801.64441
|
|
4520.0000 -120.31126 -115.59496 4.71630 2.37255 -115.29954 778.48646
|
|
4525.0000 -120.89692 -116.47305 4.42386 2.29129 -116.40235 732.89726
|
|
4530.0000 -121.45850 -115.90280 5.55569 2.30418 -116.22752 761.04993
|
|
4535.0000 -120.53432 -114.28379 6.25053 2.38558 -115.12267 834.89510
|
|
4540.0000 -120.33930 -115.42373 4.91558 2.38833 -115.08544 820.43094
|
|
4545.0000 -121.08221 -115.42144 5.66078 2.40649 -114.83897 818.27066
|
|
4550.0000 -120.99659 -116.03842 4.95816 2.31551 -116.07372 745.08009
|
|
4555.0000 -119.82019 -115.53189 4.28830 2.33507 -115.80826 773.60267
|
|
4560.0000 -121.08071 -115.13280 5.94791 2.35521 -115.53489 809.03238
|
|
4565.0000 -120.43201 -114.64512 5.78689 2.38369 -115.14838 795.88753
|
|
4570.0000 -121.01063 -116.22002 4.79061 2.37708 -115.23810 793.05320
|
|
4575.0000 -119.58240 -114.37594 5.20645 2.37159 -115.31260 802.56729
|
|
4580.0000 -120.21866 -113.88237 6.33629 2.47926 -113.85128 864.08599
|
|
4585.0000 -119.90796 -113.91023 5.99772 2.47758 -113.87413 883.44088
|
|
4590.0000 -118.86979 -112.99960 5.87018 2.53718 -113.06511 918.44618
|
|
4595.0000 -120.02940 -115.09344 4.93596 2.40757 -114.82430 777.32427
|
|
4600.0000 -120.35726 -115.64995 4.70732 2.40820 -114.81564 829.54002
|
|
4605.0000 -119.85537 -114.94564 4.90972 2.37644 -115.24681 785.57744
|
|
4610.0000 -120.36388 -115.52675 4.83713 2.35238 -115.57330 764.69546
|
|
4615.0000 -120.86074 -115.25006 5.61068 2.39167 -115.04008 819.21497
|
|
4620.0000 -120.89825 -115.64606 5.25218 2.35722 -115.50757 773.15191
|
|
4625.0000 -121.07007 -116.72582 4.34425 2.31340 -116.10228 719.25468
|
|
4630.0000 -119.94509 -115.15613 4.78896 2.29503 -116.35166 702.57032
|
|
4635.0000 -119.04149 -114.03630 5.00519 2.40106 -114.91261 811.77040
|
|
4640.0000 -119.84285 -114.68719 5.15566 2.47261 -113.94157 873.54016
|
|
4645.0000 -120.52142 -114.93021 5.59121 2.39683 -114.97006 810.41355
|
|
4650.0000 -121.19992 -115.92200 5.27793 2.39215 -115.03358 804.78758
|
|
4655.0000 -119.04250 -114.39441 4.64809 2.39940 -114.93509 801.71200
|
|
4660.0000 -120.06032 -115.01502 5.04529 2.40385 -114.87476 817.56053
|
|
4665.0000 -119.14843 -114.81900 4.32944 2.40968 -114.79563 832.00997
|
|
4670.0000 -119.87002 -115.11218 4.75784 2.38742 -115.09776 802.14540
|
|
4675.0000 -119.33535 -114.41606 4.91928 2.38474 -115.13404 782.76391
|
|
4680.0000 -120.09826 -114.85391 5.24435 2.43325 -114.47569 824.26293
|
|
4685.0000 -120.42115 -115.86178 4.55937 2.38010 -115.19706 782.41406
|
|
4690.0000 -120.95085 -115.32545 5.62540 2.34308 -115.69957 757.99457
|
|
4695.0000 -121.26579 -116.31663 4.94915 2.27725 -116.59291 691.61357
|
|
4700.0000 -120.55313 -115.26214 5.29099 2.33639 -115.79034 747.08018
|
|
4705.0000 -119.88638 -114.89910 4.98727 2.41981 -114.65816 813.92945
|
|
4710.0000 -119.62872 -114.31387 5.31484 2.43055 -114.51236 811.61241
|
|
4715.0000 -119.10781 -115.38960 3.71821 2.40058 -114.91913 790.41150
|
|
4720.0000 -120.15184 -114.90456 5.24728 2.38912 -115.07465 806.27961
|
|
4725.0000 -120.26163 -114.92805 5.33358 2.41515 -114.72141 796.89975
|
|
4730.0000 -120.18707 -114.64560 5.54147 2.43081 -114.50882 822.63196
|
|
4735.0000 -118.40209 -113.06313 5.33895 2.46860 -113.99593 885.26575
|
|
4740.0000 -119.41147 -113.75178 5.65969 2.49334 -113.66016 906.79442
|
|
4745.0000 -120.46617 -115.82349 4.64268 2.43717 -114.42252 826.26321
|
|
4750.0000 -121.10553 -115.92799 5.17754 2.35400 -115.55130 767.77742
|
|
FREEZING PROCESS: loop number 20 T-loop= 756.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 756.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.18778 1.58261 -2.10055
|
|
force_rgl> df(natom) 0.19833 1.04997 -0.85573
|
|
4755.0000 -119.30130 -114.61646 4.68484 2.34044 -115.73528 773.39982
|
|
4760.0000 -120.23511 -115.53253 4.70258 2.34956 -115.61156 771.60007
|
|
4765.0000 -119.93491 -115.56419 4.37072 2.32693 -115.91869 755.34533
|
|
4770.0000 -121.07744 -115.96592 5.11152 2.36484 -115.40425 783.86996
|
|
4775.0000 -121.31429 -116.30668 5.00761 2.34015 -115.73931 775.76322
|
|
4780.0000 -120.77622 -116.79171 3.98451 2.30370 -116.23397 715.36027
|
|
4785.0000 -122.03613 -116.99564 5.04049 2.30148 -116.26407 755.48523
|
|
4790.0000 -121.80250 -117.39304 4.40945 2.21295 -117.46566 697.75989
|
|
4795.0000 -121.87703 -116.55019 5.32683 2.25758 -116.85987 708.45613
|
|
4800.0000 -121.29210 -116.98875 4.30335 2.26060 -116.81889 679.38882
|
|
4805.0000 -119.65374 -114.29043 5.36330 2.32465 -115.94966 734.17033
|
|
4810.0000 -120.40301 -115.63271 4.77030 2.37700 -115.23911 799.52927
|
|
4815.0000 -120.49747 -115.71010 4.78738 2.39327 -115.01828 798.76516
|
|
4820.0000 -120.39729 -115.40416 4.99314 2.35152 -115.58498 763.84697
|
|
4825.0000 -121.51827 -116.94576 4.57250 2.29896 -116.29825 672.96341
|
|
4830.0000 -120.96560 -116.25163 4.71397 2.30600 -116.20280 718.22620
|
|
4835.0000 -121.76532 -117.19870 4.56662 2.27123 -116.67466 745.89903
|
|
4840.0000 -121.44905 -116.51519 4.93386 2.27976 -116.55891 732.83298
|
|
4845.0000 -120.24868 -114.62320 5.62547 2.32976 -115.88028 771.27410
|
|
4850.0000 -122.21723 -115.77246 6.44477 2.32159 -115.99118 752.40544
|
|
4855.0000 -121.26590 -116.89855 4.36735 2.31386 -116.09611 742.77949
|
|
4860.0000 -121.20578 -116.44227 4.76351 2.26779 -116.72138 714.52725
|
|
4865.0000 -122.25040 -117.66572 4.58468 2.22612 -117.28695 690.25835
|
|
4870.0000 -122.05513 -116.71750 5.33764 2.27860 -116.57459 754.52654
|
|
4875.0000 -121.53942 -117.53748 4.00194 2.24878 -116.97938 730.29106
|
|
4880.0000 -121.25176 -116.68866 4.56310 2.26594 -116.74644 722.81829
|
|
4885.0000 -121.29487 -116.79394 4.50092 2.25828 -116.85038 731.10515
|
|
4890.0000 -122.01946 -117.37080 4.64866 2.27221 -116.66140 733.89541
|
|
4895.0000 -121.03668 -115.46447 5.57221 2.34846 -115.62654 791.13189
|
|
4900.0000 -119.94081 -114.41653 5.52428 2.40399 -114.87287 828.73079
|
|
4905.0000 -120.03113 -116.18513 3.84600 2.34665 -115.65111 757.58422
|
|
4910.0000 -120.56381 -115.68761 4.87619 2.36104 -115.45572 775.68447
|
|
4915.0000 -121.96904 -116.83923 5.12981 2.29709 -116.32374 729.67859
|
|
4920.0000 -121.53065 -117.11508 4.41557 2.24973 -116.96640 657.86291
|
|
4925.0000 -120.95528 -116.78859 4.16669 2.29604 -116.33793 696.64010
|
|
4930.0000 -121.49249 -116.96826 4.52423 2.27277 -116.65370 699.68434
|
|
4935.0000 -120.89370 -115.85073 5.04297 2.28035 -116.55092 712.85971
|
|
4940.0000 -122.12928 -116.16322 5.96606 2.30568 -116.20711 771.73212
|
|
4945.0000 -121.68606 -117.57194 4.11412 2.25559 -116.88698 722.43200
|
|
4950.0000 -120.43280 -116.48617 3.94662 2.28159 -116.53402 721.62590
|
|
4955.0000 -121.21060 -117.37301 3.83759 2.24501 -117.03056 702.61283
|
|
4960.0000 -120.80947 -116.19760 4.61186 2.25045 -116.95675 677.43957
|
|
4965.0000 -121.68049 -115.88096 5.79952 2.38687 -115.10524 811.94461
|
|
4970.0000 -120.35815 -114.68988 5.66827 2.34589 -115.66138 774.64313
|
|
4975.0000 -120.10925 -114.63258 5.47667 2.45860 -114.13162 857.75305
|
|
4980.0000 -120.73583 -114.94726 5.78857 2.39794 -114.95495 789.49390
|
|
4985.0000 -119.44310 -114.34565 5.09744 2.44878 -114.26488 875.86300
|
|
4990.0000 -119.32744 -114.07368 5.25376 2.45276 -114.21091 850.32645
|
|
4995.0000 -119.63924 -114.83105 4.80819 2.48898 -113.71929 881.36566
|
|
5000.0000 -119.05824 -113.65842 5.39983 2.44627 -114.29901 844.49322
|
|
FREEZING PROCESS: loop number 21 T-loop= 731.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 731.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.95983 1.07949 0.95549
|
|
force_rgl> df(natom) -1.03180 3.41110 -1.78208
|
|
5005.0000 -121.18595 -115.85449 5.33146 2.39721 -114.96485 772.30871
|
|
5010.0000 -122.28959 -116.68221 5.60737 2.29315 -116.37710 777.25819
|
|
5015.0000 -121.40801 -116.24907 5.15895 2.25368 -116.91290 717.54552
|
|
5020.0000 -120.90278 -115.23712 5.66567 2.35754 -115.50325 765.39501
|
|
5025.0000 -119.75125 -114.14278 5.60847 2.43269 -114.48326 843.75353
|
|
5030.0000 -120.22420 -115.83955 4.38465 2.43000 -114.51988 858.53079
|
|
5035.0000 -121.18639 -116.75972 4.42667 2.31104 -116.13439 746.60416
|
|
5040.0000 -121.29389 -116.92153 4.37236 2.24305 -117.05716 696.15177
|
|
5045.0000 -121.59740 -115.75516 5.84224 2.31050 -116.14164 779.27981
|
|
5050.0000 -118.73958 -113.96744 4.77214 2.40586 -114.84747 815.67711
|
|
5055.0000 -119.93090 -116.03698 3.89392 2.38807 -115.08892 787.93781
|
|
5060.0000 -121.41902 -116.35570 5.06333 2.29378 -116.36861 705.60332
|
|
5065.0000 -120.76531 -116.08124 4.68406 2.31782 -116.04239 755.53169
|
|
5070.0000 -121.65781 -117.41794 4.23987 2.27235 -116.65948 698.23538
|
|
5075.0000 -121.40143 -117.40199 3.99944 2.19680 -117.68488 625.89569
|
|
5080.0000 -121.91712 -116.92490 4.99223 2.22900 -117.24777 677.65132
|
|
5085.0000 -122.00019 -117.55480 4.44539 2.25823 -116.85109 680.60565
|
|
5090.0000 -120.91500 -116.58611 4.32889 2.24312 -117.05623 680.01055
|
|
5095.0000 -120.69008 -116.09577 4.59431 2.25123 -116.94604 714.10473
|
|
5100.0000 -121.88103 -116.24938 5.63165 2.29093 -116.40725 727.75749
|
|
5105.0000 -121.70771 -117.20780 4.49990 2.25147 -116.94288 722.47261
|
|
5110.0000 -121.95591 -116.91201 5.04390 2.23197 -117.20747 664.64777
|
|
5115.0000 -121.04596 -116.37208 4.67389 2.27987 -116.55737 715.37164
|
|
5120.0000 -120.61755 -115.59145 5.02610 2.29853 -116.30420 732.09854
|
|
5125.0000 -120.86525 -117.64125 3.22400 2.28947 -116.42710 724.03048
|
|
5130.0000 -121.74610 -117.42552 4.32058 2.20619 -117.55739 673.62028
|
|
5135.0000 -121.07261 -116.31245 4.76016 2.27659 -116.60192 736.18681
|
|
5140.0000 -121.62081 -117.29276 4.32805 2.25041 -116.95726 695.30725
|
|
5145.0000 -120.91796 -116.63925 4.27872 2.24942 -116.97074 674.69878
|
|
5150.0000 -121.37371 -116.50988 4.86383 2.30800 -116.17568 744.76122
|
|
5155.0000 -120.87976 -116.64214 4.23762 2.29193 -116.39375 705.12486
|
|
5160.0000 -121.87097 -117.17150 4.69948 2.23456 -117.17237 702.42538
|
|
5165.0000 -120.61477 -116.18276 4.43201 2.27065 -116.68249 691.65832
|
|
5170.0000 -121.69256 -117.72567 3.96689 2.25653 -116.87423 725.19782
|
|
5175.0000 -121.70933 -117.61268 4.09665 2.21969 -117.37419 650.29795
|
|
5180.0000 -120.67621 -115.79208 4.88413 2.28780 -116.44973 687.57934
|
|
5185.0000 -120.08863 -115.70567 4.38296 2.29812 -116.30974 733.54104
|
|
5190.0000 -121.30671 -116.21406 5.09266 2.32357 -115.96426 724.15069
|
|
5195.0000 -119.68386 -115.69057 3.99330 2.35568 -115.52854 775.96006
|
|
5200.0000 -119.53616 -114.69008 4.84608 2.40394 -114.87355 784.50477
|
|
5205.0000 -119.93288 -115.51610 4.41678 2.34283 -115.70292 760.63360
|
|
5210.0000 -120.22875 -114.34300 5.88574 2.40181 -114.90247 807.23909
|
|
5215.0000 -120.75493 -116.21973 4.53519 2.37349 -115.28683 809.47778
|
|
5220.0000 -121.04295 -116.25729 4.78566 2.29989 -116.28567 730.19463
|
|
5225.0000 -121.52301 -116.35489 5.16812 2.29607 -116.33752 729.48906
|
|
5230.0000 -121.67942 -117.10278 4.57664 2.21618 -117.42181 687.11872
|
|
5235.0000 -122.47372 -117.99147 4.48225 2.20442 -117.58143 683.89798
|
|
5240.0000 -120.79654 -116.54541 4.25113 2.21563 -117.42931 685.98705
|
|
5245.0000 -121.65118 -116.57913 5.07205 2.32298 -115.97226 752.99053
|
|
5250.0000 -120.24262 -115.35896 4.88367 2.28900 -116.43343 744.21727
|
|
FREEZING PROCESS: loop number 22 T-loop= 706.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 706.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.64785 -0.21372 -0.27543
|
|
force_rgl> df(natom) 4.29828 1.11575 1.10450
|
|
5255.0000 -121.88396 -116.80149 5.08247 2.31259 -116.11331 773.10000
|
|
5260.0000 -121.94925 -117.42320 4.52605 2.25768 -116.85861 728.01360
|
|
5265.0000 -121.52754 -117.40579 4.12175 2.22719 -117.27239 697.78254
|
|
5270.0000 -121.13049 -116.57918 4.55131 2.22680 -117.27761 668.40467
|
|
5275.0000 -121.17795 -116.04009 5.13785 2.31798 -116.04019 738.02463
|
|
5280.0000 -121.56301 -116.58032 4.98269 2.32105 -115.99849 734.19060
|
|
5285.0000 -121.61179 -116.18437 5.42742 2.29145 -116.40030 733.88781
|
|
5290.0000 -121.31354 -116.11781 5.19573 2.34845 -115.62665 742.01709
|
|
5295.0000 -120.88595 -116.32634 4.55961 2.32713 -115.91593 740.13675
|
|
5300.0000 -122.15671 -118.54636 3.61035 2.22597 -117.28897 672.78176
|
|
5305.0000 -121.62638 -116.78333 4.84305 2.20342 -117.59492 665.82307
|
|
5310.0000 -121.93291 -117.92820 4.00471 2.22356 -117.32161 710.20224
|
|
5315.0000 -122.24132 -117.74264 4.49868 2.20465 -117.57827 657.35093
|
|
5320.0000 -121.20619 -116.75774 4.44845 2.24539 -117.02531 686.50347
|
|
5325.0000 -121.09522 -116.50270 4.59251 2.29116 -116.40413 735.53225
|
|
5330.0000 -119.88542 -115.11322 4.77219 2.37297 -115.29384 804.67640
|
|
5335.0000 -120.36094 -116.15317 4.20777 2.33131 -115.85925 768.17424
|
|
5340.0000 -120.36563 -115.58172 4.78390 2.34059 -115.73329 760.07157
|
|
5345.0000 -120.80122 -115.17318 5.62804 2.34380 -115.68970 770.70870
|
|
5350.0000 -121.36240 -116.89065 4.47175 2.37995 -115.19905 781.15464
|
|
5355.0000 -121.08568 -116.68015 4.40553 2.25342 -116.91642 682.87512
|
|
5360.0000 -121.37626 -117.35134 4.02492 2.26963 -116.69638 704.25852
|
|
5365.0000 -121.17713 -116.70991 4.46722 2.25805 -116.85350 681.55081
|
|
5370.0000 -121.05702 -117.01769 4.03933 2.25527 -116.89123 696.35008
|
|
5375.0000 -121.42419 -116.69238 4.73181 2.27148 -116.67124 712.75774
|
|
5380.0000 -122.12578 -117.42999 4.69579 2.23500 -117.16644 706.16875
|
|
5385.0000 -120.80338 -116.45017 4.35321 2.24663 -117.00851 691.11719
|
|
5390.0000 -121.71094 -117.76419 3.94675 2.23737 -117.13417 697.72524
|
|
5395.0000 -121.60900 -116.24297 5.36603 2.26527 -116.75554 727.84759
|
|
5400.0000 -121.07994 -116.87202 4.20793 2.29894 -116.29854 746.58735
|
|
5405.0000 -120.63332 -116.35404 4.27928 2.25965 -116.83184 705.85243
|
|
5410.0000 -121.39293 -116.91907 4.47386 2.26055 -116.81961 707.51627
|
|
5415.0000 -121.48155 -117.13689 4.34466 2.26285 -116.78846 723.35758
|
|
5420.0000 -121.69367 -116.47208 5.22159 2.24929 -116.97250 697.73014
|
|
5425.0000 -120.16938 -115.29028 4.87910 2.32307 -115.97102 745.32609
|
|
5430.0000 -120.79951 -115.80565 4.99386 2.34268 -115.70488 743.78486
|
|
5435.0000 -121.21394 -116.84553 4.36841 2.31946 -116.02010 747.81263
|
|
5440.0000 -121.63691 -117.04036 4.59655 2.27977 -116.55878 736.13835
|
|
5445.0000 -120.94793 -115.34802 5.59991 2.34109 -115.72653 791.34208
|
|
5450.0000 -119.91464 -115.25685 4.65779 2.34424 -115.68383 771.73231
|
|
5455.0000 -121.09171 -116.66778 4.42393 2.33885 -115.75698 759.25751
|
|
5460.0000 -120.26358 -116.41798 3.84560 2.29490 -116.35339 726.15424
|
|
5465.0000 -120.67057 -115.16117 5.50940 2.30004 -116.28367 736.74339
|
|
5470.0000 -121.38251 -116.17058 5.21193 2.30631 -116.19857 737.28362
|
|
5475.0000 -120.72957 -116.52818 4.20139 2.29541 -116.34656 718.14071
|
|
5480.0000 -120.35028 -114.45170 5.89858 2.36409 -115.41442 784.51028
|
|
5485.0000 -121.44782 -117.08350 4.36432 2.32151 -115.99224 761.28330
|
|
5490.0000 -121.50721 -116.89349 4.61372 2.26106 -116.81266 703.21621
|
|
5495.0000 -122.13575 -117.96910 4.16665 2.23570 -117.15684 678.83689
|
|
5500.0000 -122.81411 -118.48333 4.33077 2.11655 -118.77401 574.53604
|
|
FREEZING PROCESS: loop number 23 T-loop= 681.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 681.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.75095 -1.33806 -0.56917
|
|
force_rgl> df(natom) 2.73914 1.02035 -1.14059
|
|
5505.0000 -121.93323 -118.02854 3.90469 2.17824 -117.93678 640.29160
|
|
5510.0000 -122.94110 -118.69641 4.24470 2.14652 -118.36722 616.46335
|
|
5515.0000 -121.56226 -117.10638 4.45588 2.18933 -117.78624 656.14261
|
|
5520.0000 -121.29589 -116.57438 4.72151 2.25564 -116.88622 731.85286
|
|
5525.0000 -121.67480 -116.61888 5.05592 2.25978 -116.83002 728.63071
|
|
5530.0000 -122.18878 -117.89812 4.29066 2.25374 -116.91201 686.42083
|
|
5535.0000 -121.21287 -117.22632 3.98655 2.23032 -117.22990 653.50190
|
|
5540.0000 -122.06582 -117.78693 4.27889 2.22381 -117.31828 675.90427
|
|
5545.0000 -122.10592 -117.59272 4.51319 2.21874 -117.38712 671.54013
|
|
5550.0000 -122.55285 -117.77964 4.77321 2.20921 -117.51646 662.95393
|
|
5555.0000 -121.15920 -117.36606 3.79314 2.18578 -117.83438 655.04103
|
|
5560.0000 -121.54775 -116.96306 4.58470 2.23880 -117.11484 689.25631
|
|
5565.0000 -121.06825 -115.88404 5.18422 2.22655 -117.28103 703.78983
|
|
5570.0000 -121.64365 -117.40365 4.24001 2.28762 -116.45222 722.38550
|
|
5575.0000 -121.51202 -117.69524 3.81678 2.23668 -117.14355 682.73032
|
|
5580.0000 -121.08542 -117.20768 3.87774 2.19195 -117.75069 646.37784
|
|
5585.0000 -121.71512 -117.58080 4.13432 2.27268 -116.65492 695.99030
|
|
5590.0000 -122.83715 -118.93250 3.90464 2.16720 -118.08652 638.86494
|
|
5595.0000 -121.95531 -118.06682 3.88849 2.12532 -118.65499 631.21575
|
|
5600.0000 -121.71629 -118.15937 3.55692 2.16579 -118.10576 649.40230
|
|
5605.0000 -123.31078 -118.58602 4.72475 2.23735 -117.13455 673.08559
|
|
5610.0000 -122.74123 -118.88444 3.85679 2.09842 -119.02009 609.18538
|
|
5615.0000 -122.66174 -119.13000 3.53174 2.09367 -119.08448 597.76389
|
|
5620.0000 -121.81649 -117.31112 4.50537 2.12621 -118.64293 600.88655
|
|
5625.0000 -122.84858 -117.83710 5.01148 2.22514 -117.30022 698.78693
|
|
5630.0000 -121.10984 -116.47375 4.63609 2.26152 -116.80642 717.93935
|
|
5635.0000 -121.88312 -117.57953 4.30359 2.26844 -116.71256 712.31427
|
|
5640.0000 -121.90981 -117.79366 4.11616 2.24804 -116.98935 716.87448
|
|
5645.0000 -121.92211 -117.33201 4.59010 2.18983 -117.77949 630.81744
|
|
5650.0000 -121.38293 -116.81773 4.56520 2.25516 -116.89274 704.56520
|
|
5655.0000 -121.64444 -117.30896 4.33549 2.20667 -117.55092 645.00945
|
|
5660.0000 -121.38717 -117.64970 3.73747 2.25732 -116.86346 705.00371
|
|
5665.0000 -121.78659 -117.51124 4.27535 2.18518 -117.84252 626.89740
|
|
5670.0000 -120.72931 -116.40060 4.32870 2.27214 -116.66235 705.61071
|
|
5675.0000 -120.67680 -116.12265 4.55415 2.27056 -116.68379 717.00734
|
|
5680.0000 -121.82269 -117.42446 4.39823 2.32945 -115.88451 752.10175
|
|
5685.0000 -121.52400 -116.96820 4.55580 2.20593 -117.56098 657.86130
|
|
5690.0000 -121.53268 -117.88263 3.65005 2.23871 -117.11605 660.81913
|
|
5695.0000 -121.71875 -116.96274 4.75601 2.27737 -116.59136 691.44481
|
|
5700.0000 -121.67159 -117.19130 4.48029 2.28489 -116.48930 679.22118
|
|
5705.0000 -122.43531 -118.27518 4.16013 2.20203 -117.61388 679.89144
|
|
5710.0000 -121.79113 -117.38222 4.40890 2.18636 -117.82655 645.47573
|
|
5715.0000 -122.44238 -118.71275 3.72964 2.19071 -117.76754 672.94949
|
|
5720.0000 -122.80704 -118.28497 4.52207 2.15530 -118.24805 636.47606
|
|
5725.0000 -121.67174 -117.32671 4.34502 2.18646 -117.82523 651.53945
|
|
5730.0000 -122.63990 -119.16109 3.47881 2.15047 -118.31361 646.85473
|
|
5735.0000 -122.81508 -119.06373 3.75134 2.12393 -118.67386 617.16612
|
|
5740.0000 -122.08160 -118.20117 3.88044 2.13689 -118.49800 616.97856
|
|
5745.0000 -122.84654 -118.92422 3.92232 2.13498 -118.52391 634.12709
|
|
5750.0000 -122.41633 -118.06089 4.35544 2.16618 -118.10039 636.68816
|
|
FREEZING PROCESS: loop number 24 T-loop= 656.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 656.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.18681 0.81186 -0.19413
|
|
force_rgl> df(natom) -2.34331 0.63065 -0.47713
|
|
5755.0000 -122.15990 -118.21654 3.94336 2.17283 -118.01016 645.97714
|
|
5760.0000 -120.30103 -116.08959 4.21144 2.23250 -117.20032 673.93402
|
|
5765.0000 -122.02425 -117.53096 4.49330 2.25873 -116.84438 718.61949
|
|
5770.0000 -120.85538 -116.93787 3.91751 2.22758 -117.26715 676.92187
|
|
5775.0000 -122.27030 -118.06408 4.20622 2.20343 -117.59489 679.44477
|
|
5780.0000 -121.60419 -117.06291 4.54128 2.16967 -118.05302 640.97546
|
|
5785.0000 -121.71958 -117.92383 3.79575 2.18992 -117.77825 658.28597
|
|
5790.0000 -122.19199 -117.53444 4.65755 2.20268 -117.60509 670.17133
|
|
5795.0000 -120.69341 -115.47027 5.22313 2.30066 -116.27524 754.87225
|
|
5800.0000 -122.18730 -117.80591 4.38139 2.25888 -116.84233 736.40749
|
|
5805.0000 -120.52708 -116.81989 3.70720 2.22234 -117.33818 691.77175
|
|
5810.0000 -122.23936 -118.81713 3.42222 2.13534 -118.51892 597.05707
|
|
5815.0000 -121.87197 -117.62495 4.24703 2.13163 -118.56936 601.39035
|
|
5820.0000 -121.19245 -116.67468 4.51777 2.18585 -117.83350 666.56661
|
|
5825.0000 -121.37281 -117.13362 4.23919 2.22901 -117.24773 689.53272
|
|
5830.0000 -121.78996 -116.59043 5.19954 2.24690 -117.00487 703.17122
|
|
5835.0000 -121.04130 -117.28905 3.75225 2.27048 -116.68483 736.70898
|
|
5840.0000 -121.67824 -117.95618 3.72207 2.17832 -117.93561 629.83032
|
|
5845.0000 -121.63736 -117.40526 4.23210 2.18159 -117.89133 632.62917
|
|
5850.0000 -122.17420 -117.76858 4.40562 2.24868 -116.98074 715.30141
|
|
5855.0000 -122.26635 -117.34878 4.91756 2.16537 -118.11147 638.55226
|
|
5860.0000 -121.13600 -116.89647 4.23953 2.22595 -117.28924 660.41722
|
|
5865.0000 -120.38201 -115.56330 4.81871 2.26020 -116.82432 655.60847
|
|
5870.0000 -121.96819 -117.18161 4.78658 2.28843 -116.44122 725.79752
|
|
5875.0000 -122.05392 -118.24480 3.80912 2.17455 -117.98675 646.98337
|
|
5880.0000 -121.71354 -116.73651 4.97703 2.18249 -117.87911 647.26471
|
|
5885.0000 -121.51842 -117.02107 4.49735 2.20814 -117.53094 650.04550
|
|
5890.0000 -121.19739 -116.53574 4.66165 2.29465 -116.35682 717.79085
|
|
5895.0000 -121.82971 -117.47285 4.35686 2.25050 -116.95597 656.55109
|
|
5900.0000 -121.74516 -118.06247 3.68269 2.17871 -117.93040 632.99753
|
|
5905.0000 -122.33054 -118.26808 4.06246 2.14083 -118.44446 604.54564
|
|
5910.0000 -121.32601 -117.19284 4.13317 2.18181 -117.88829 628.73010
|
|
5915.0000 -122.15160 -117.43228 4.71932 2.19854 -117.66121 673.43782
|
|
5920.0000 -122.27665 -119.07134 3.20531 2.19030 -117.77304 640.00760
|
|
5925.0000 -122.97474 -119.20867 3.76607 2.08731 -119.17079 576.22515
|
|
5930.0000 -122.37167 -118.54649 3.82518 2.09647 -119.04647 562.89454
|
|
5935.0000 -122.35859 -117.92195 4.43664 2.16347 -118.13724 621.30888
|
|
5940.0000 -122.31832 -118.36401 3.95431 2.16332 -118.13919 628.23441
|
|
5945.0000 -123.49462 -119.19186 4.30276 2.10894 -118.87733 585.26322
|
|
5950.0000 -122.80759 -117.70219 5.10540 2.13448 -118.53066 624.70589
|
|
5955.0000 -121.90739 -117.29747 4.60992 2.21100 -117.49206 700.67423
|
|
5960.0000 -121.08302 -117.03237 4.05065 2.19837 -117.66359 644.02584
|
|
5965.0000 -121.58417 -118.03066 3.55352 2.22085 -117.35841 658.15201
|
|
5970.0000 -121.98603 -117.11888 4.86715 2.18531 -117.84075 645.27786
|
|
5975.0000 -121.68772 -116.52955 5.15817 2.25267 -116.92652 715.47465
|
|
5980.0000 -121.10427 -116.76977 4.33451 2.26520 -116.75650 726.37336
|
|
5985.0000 -120.93003 -116.34733 4.58271 2.25923 -116.83756 666.75935
|
|
5990.0000 -121.10251 -116.53579 4.56671 2.28747 -116.45423 678.85811
|
|
5995.0000 -121.84677 -118.08323 3.76354 2.26113 -116.81170 660.78241
|
|
6000.0000 -122.55014 -118.29917 4.25098 2.15487 -118.25392 631.25052
|
|
FREEZING PROCESS: loop number 25 T-loop= 631.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 631.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.82105 -1.43752 -0.67932
|
|
force_rgl> df(natom) -0.76889 -3.78991 0.83083
|
|
6005.0000 -122.82462 -118.42518 4.39944 2.16850 -118.06895 644.15000
|
|
6010.0000 -121.91276 -118.48850 3.42426 2.11794 -118.75516 569.72118
|
|
6015.0000 -121.94692 -117.84184 4.10508 2.16148 -118.16421 613.25885
|
|
6020.0000 -122.00899 -118.30920 3.69979 2.17860 -117.93180 618.75248
|
|
6025.0000 -122.26361 -118.65462 3.60899 2.15154 -118.29914 593.82101
|
|
6030.0000 -122.27716 -119.04218 3.23498 2.09627 -119.04923 576.37842
|
|
6035.0000 -122.27636 -118.66754 3.60883 2.14131 -118.43796 601.37990
|
|
6040.0000 -122.28430 -118.28503 3.99927 2.17018 -118.04610 607.80612
|
|
6045.0000 -120.87699 -117.01319 3.86380 2.17183 -118.02377 650.08256
|
|
6050.0000 -121.46361 -116.45829 5.00533 2.23939 -117.10686 674.71139
|
|
6055.0000 -121.80107 -117.61977 4.18130 2.24091 -117.08615 687.06872
|
|
6060.0000 -121.92196 -117.94781 3.97415 2.20063 -117.63283 663.72958
|
|
6065.0000 -121.56760 -116.57705 4.99055 2.23064 -117.22551 680.09882
|
|
6070.0000 -121.81517 -117.56366 4.25151 2.27409 -116.63585 725.60084
|
|
6075.0000 -122.12975 -117.90480 4.22494 2.16813 -118.07395 622.48643
|
|
6080.0000 -121.72276 -117.08956 4.63320 2.22378 -117.31866 645.71646
|
|
6085.0000 -121.77581 -117.72314 4.05267 2.20939 -117.51403 679.15259
|
|
6090.0000 -122.05063 -117.52609 4.52454 2.25927 -116.83701 710.63887
|
|
6095.0000 -121.79850 -116.90688 4.89163 2.20030 -117.63732 666.35946
|
|
6100.0000 -121.05448 -116.29402 4.76046 2.26896 -116.70551 721.12270
|
|
6105.0000 -121.63309 -117.18269 4.45040 2.25084 -116.95144 688.13379
|
|
6110.0000 -121.86552 -118.07623 3.78929 2.17934 -117.92187 635.72229
|
|
6115.0000 -122.58121 -118.67650 3.90472 2.15626 -118.23501 622.50933
|
|
6120.0000 -121.11973 -117.38551 3.73422 2.15575 -118.24203 625.09331
|
|
6125.0000 -121.15767 -117.83031 3.32736 2.20719 -117.54380 669.10031
|
|
6130.0000 -122.48305 -118.85775 3.62530 2.16511 -118.11490 640.39729
|
|
6135.0000 -122.32409 -119.04583 3.27826 2.12765 -118.62332 607.72784
|
|
6140.0000 -121.94087 -117.98581 3.95506 2.14004 -118.45523 607.09948
|
|
6145.0000 -123.65842 -119.16250 4.49592 2.10093 -118.98599 572.56341
|
|
6150.0000 -123.86737 -119.49537 4.37200 2.08643 -119.18280 580.47699
|
|
6155.0000 -123.00102 -118.30481 4.69622 2.14726 -118.35725 627.05696
|
|
6160.0000 -122.42415 -118.92532 3.49883 2.10915 -118.87446 579.19273
|
|
6165.0000 -122.43283 -118.29628 4.13655 2.13317 -118.54840 614.22618
|
|
6170.0000 -123.12219 -119.30413 3.81806 2.11864 -118.74556 588.59423
|
|
6175.0000 -122.25213 -118.22428 4.02785 2.12184 -118.70219 587.20610
|
|
6180.0000 -121.23964 -116.63859 4.60105 2.20124 -117.62462 657.19444
|
|
6185.0000 -122.26516 -117.89233 4.37283 2.21818 -117.39466 686.95633
|
|
6190.0000 -122.02369 -118.40135 3.62234 2.14460 -118.39337 625.64429
|
|
6195.0000 -122.14923 -118.97272 3.17651 2.11542 -118.78939 568.84340
|
|
6200.0000 -121.74575 -116.90398 4.84177 2.13871 -118.47321 578.28833
|
|
6205.0000 -122.10103 -117.95335 4.14768 2.26949 -116.69832 703.68290
|
|
6210.0000 -122.20889 -118.28020 3.92870 2.19478 -117.71229 654.67732
|
|
6215.0000 -122.34251 -118.25526 4.08725 2.12331 -118.68229 617.23590
|
|
6220.0000 -121.38639 -118.19082 3.19558 2.13109 -118.57661 601.34358
|
|
6225.0000 -121.94549 -118.43023 3.51526 2.16189 -118.15863 612.82315
|
|
6230.0000 -121.83482 -118.00458 3.83024 2.13843 -118.47701 591.18055
|
|
6235.0000 -122.34435 -118.62387 3.72048 2.15574 -118.24205 625.12871
|
|
6240.0000 -122.27146 -118.41587 3.85559 2.11831 -118.75007 583.49210
|
|
6245.0000 -121.64579 -116.58197 5.06382 2.19057 -117.76938 636.67461
|
|
6250.0000 -121.22726 -116.49995 4.72730 2.25138 -116.94409 680.48142
|
|
FREEZING PROCESS: loop number 26 T-loop= 606.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 606.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.37846 -0.23022 -1.53368
|
|
force_rgl> df(natom) -1.47246 2.54985 -0.86861
|
|
6255.0000 -122.31305 -119.10099 3.21206 2.17751 -117.94662 620.12855
|
|
6260.0000 -123.10748 -119.17328 3.93420 2.12632 -118.64142 604.90270
|
|
6265.0000 -122.78398 -118.55368 4.23030 2.13712 -118.49485 612.71440
|
|
6270.0000 -122.29415 -117.95365 4.34050 2.13744 -118.49050 621.10425
|
|
6275.0000 -122.72242 -118.82648 3.89594 2.14553 -118.38073 611.91900
|
|
6280.0000 -123.77118 -119.95604 3.81514 2.07389 -119.35298 565.91740
|
|
6285.0000 -121.66626 -117.71388 3.95238 2.12349 -118.67977 591.50965
|
|
6290.0000 -122.33354 -118.06360 4.26994 2.15854 -118.20414 617.90480
|
|
6295.0000 -122.44934 -118.51017 3.93916 2.15173 -118.29651 624.88743
|
|
6300.0000 -122.73202 -119.31251 3.41951 2.15253 -118.28571 626.48044
|
|
6305.0000 -123.05289 -119.95915 3.09374 2.04725 -119.71449 551.58915
|
|
6310.0000 -122.80800 -118.92381 3.88419 2.07424 -119.34827 567.28870
|
|
6315.0000 -123.14797 -118.74664 4.40133 2.09785 -119.02784 565.42690
|
|
6320.0000 -122.34690 -118.78948 3.55742 2.11659 -118.77346 610.97942
|
|
6325.0000 -123.45646 -119.39508 4.06138 2.07703 -119.31042 582.34101
|
|
6330.0000 -122.06917 -118.17347 3.89571 2.14158 -118.43424 618.17720
|
|
6335.0000 -122.93673 -118.76387 4.17286 2.13680 -118.49918 612.34619
|
|
6340.0000 -122.62461 -119.03211 3.59250 2.12769 -118.62277 577.13922
|
|
6345.0000 -122.09413 -118.14144 3.95269 2.11505 -118.79437 602.54711
|
|
6350.0000 -123.15991 -118.82199 4.33792 2.12467 -118.66379 613.97751
|
|
6355.0000 -123.04345 -118.16810 4.87534 2.15539 -118.24688 655.28027
|
|
6360.0000 -123.06057 -118.66633 4.39424 2.14677 -118.36389 655.01489
|
|
6365.0000 -122.52737 -118.56137 3.96601 2.16125 -118.16730 642.79681
|
|
6370.0000 -121.50736 -116.93355 4.57381 2.20197 -117.61462 683.43110
|
|
6375.0000 -121.60335 -117.59522 4.00813 2.23020 -117.23155 673.32636
|
|
6380.0000 -122.19833 -118.32750 3.87083 2.16518 -118.11393 640.49567
|
|
6385.0000 -123.75087 -119.15190 4.59897 2.12314 -118.68459 600.07862
|
|
6390.0000 -122.69580 -119.58696 3.10885 2.08931 -119.14370 561.44739
|
|
6395.0000 -122.02719 -118.88558 3.14162 2.09085 -119.12274 575.23924
|
|
6400.0000 -122.52590 -117.82606 4.69984 2.15440 -118.26036 649.19600
|
|
6405.0000 -122.01644 -117.82389 4.19255 2.16319 -118.14094 621.37221
|
|
6410.0000 -122.13672 -117.96718 4.16954 2.15108 -118.30540 640.56656
|
|
6415.0000 -122.61283 -118.38379 4.22904 2.16942 -118.05639 650.12913
|
|
6420.0000 -122.43445 -118.98483 3.44962 2.15433 -118.26121 620.09662
|
|
6425.0000 -122.68975 -118.22956 4.46019 2.15424 -118.26253 601.16356
|
|
6430.0000 -121.71942 -117.43376 4.28566 2.20667 -117.55082 656.13862
|
|
6435.0000 -122.03565 -117.75199 4.28365 2.18559 -117.83702 624.77330
|
|
6440.0000 -122.45544 -118.26508 4.19036 2.19021 -117.77429 630.87361
|
|
6445.0000 -122.01291 -118.35370 3.65921 2.10847 -118.88370 601.40227
|
|
6450.0000 -122.79334 -118.80548 3.98786 2.14294 -118.41590 637.47228
|
|
6455.0000 -122.19202 -118.34416 3.84786 2.10557 -118.92298 574.85410
|
|
6460.0000 -122.45274 -118.82773 3.62500 2.11808 -118.75321 594.14444
|
|
6465.0000 -122.98616 -119.22488 3.76128 2.04623 -119.72837 541.56421
|
|
6470.0000 -123.44518 -119.71181 3.73337 2.06678 -119.44953 562.77955
|
|
6475.0000 -123.97451 -119.89112 4.08339 2.05423 -119.61985 584.87946
|
|
6480.0000 -121.60943 -118.62684 2.98259 2.06822 -119.42997 584.49340
|
|
6485.0000 -121.68427 -117.81810 3.86617 2.15846 -118.20524 614.84812
|
|
6490.0000 -122.33473 -117.71652 4.61821 2.16457 -118.12226 625.37392
|
|
6495.0000 -122.91815 -118.38825 4.52990 2.16090 -118.17201 593.02995
|
|
6500.0000 -123.43400 -119.46399 3.97001 2.11567 -118.78590 576.46263
|
|
FREEZING PROCESS: loop number 27 T-loop= 581.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 581.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.51082 1.00833 0.42569
|
|
force_rgl> df(natom) -0.62686 0.70357 -0.68420
|
|
6505.0000 -122.65919 -118.86540 3.79379 2.09703 -119.03891 557.23261
|
|
6510.0000 -122.17042 -118.92376 3.24666 2.11955 -118.73331 577.26889
|
|
6515.0000 -123.20457 -119.61489 3.58968 2.08345 -119.22320 544.36287
|
|
6520.0000 -121.79942 -118.60645 3.19297 2.08162 -119.24811 577.24924
|
|
6525.0000 -122.13179 -117.80952 4.32227 2.13595 -118.51067 623.48214
|
|
6530.0000 -122.27335 -117.65146 4.62189 2.15549 -118.24552 596.40050
|
|
6535.0000 -121.54296 -118.36406 3.17890 2.15561 -118.24394 621.81698
|
|
6540.0000 -121.22882 -117.73035 3.49847 2.18157 -117.89156 625.97768
|
|
6545.0000 -122.20511 -118.92259 3.28252 2.14845 -118.34107 588.35510
|
|
6550.0000 -122.56930 -118.55417 4.01513 2.10524 -118.92745 590.50508
|
|
6555.0000 -122.39976 -118.87883 3.52093 2.10008 -118.99757 579.57498
|
|
6560.0000 -123.33512 -119.84921 3.48591 2.09009 -119.13308 578.92361
|
|
6565.0000 -124.04351 -119.73944 4.30407 2.04041 -119.80736 550.92620
|
|
6570.0000 -122.49556 -118.74114 3.75442 2.06700 -119.44648 563.43389
|
|
6575.0000 -122.29754 -118.68402 3.61352 2.11670 -118.77202 566.98539
|
|
6580.0000 -123.48600 -119.56721 3.91879 2.08081 -119.25901 544.84329
|
|
6585.0000 -123.28108 -118.73336 4.54771 2.10205 -118.97086 585.22993
|
|
6590.0000 -121.73982 -118.25296 3.48686 2.16726 -118.08571 613.25103
|
|
6595.0000 -123.24135 -119.67942 3.56193 2.07919 -119.28103 530.24135
|
|
6600.0000 -122.80135 -118.70449 4.09686 2.11713 -118.76613 588.45336
|
|
6605.0000 -122.62355 -119.25991 3.36364 2.11275 -118.82558 569.41175
|
|
6610.0000 -123.15412 -119.84042 3.31370 2.11403 -118.80825 567.45441
|
|
6615.0000 -123.26755 -119.88371 3.38383 2.03262 -119.91313 550.46198
|
|
6620.0000 -124.61905 -120.77072 3.84833 2.00318 -120.31265 519.11556
|
|
6625.0000 -124.05924 -119.59590 4.46334 1.99934 -120.36473 530.58080
|
|
6630.0000 -122.21225 -118.99589 3.21636 2.07846 -119.29092 591.11828
|
|
6635.0000 -123.74024 -120.31173 3.42851 2.08311 -119.22791 561.35707
|
|
6640.0000 -123.61394 -120.10007 3.51387 2.02414 -120.02813 535.95946
|
|
6645.0000 -123.48985 -119.73110 3.75875 2.04254 -119.77844 546.04204
|
|
6650.0000 -122.38853 -118.96737 3.42115 2.08623 -119.18544 575.12675
|
|
6655.0000 -121.71329 -117.72976 3.98353 2.14892 -118.33467 629.71542
|
|
6660.0000 -122.72384 -119.25034 3.47350 2.11097 -118.84978 589.18889
|
|
6665.0000 -122.63790 -119.06943 3.56847 2.09551 -119.05961 588.08372
|
|
6670.0000 -122.76631 -118.59007 4.17624 2.09955 -119.00477 566.81430
|
|
6675.0000 -121.87903 -118.20044 3.67859 2.16029 -118.18029 608.30412
|
|
6680.0000 -122.05489 -118.51227 3.54262 2.14163 -118.43365 568.34599
|
|
6685.0000 -121.90074 -117.54122 4.35952 2.14719 -118.35810 595.13504
|
|
6690.0000 -122.67711 -118.61666 4.06045 2.14291 -118.41624 625.94795
|
|
6695.0000 -122.46476 -119.34582 3.11894 2.12403 -118.67247 616.11650
|
|
6700.0000 -123.67604 -120.46992 3.20612 2.05400 -119.62293 542.90325
|
|
6705.0000 -123.61777 -119.77595 3.84183 2.02872 -119.96602 541.09272
|
|
6710.0000 -123.41882 -120.51196 2.90685 1.98182 -120.60250 489.60013
|
|
6715.0000 -123.03637 -119.85910 3.17728 2.01720 -120.12244 527.19011
|
|
6720.0000 -123.40066 -119.49823 3.90242 2.04489 -119.74663 561.69023
|
|
6725.0000 -122.91814 -118.81775 4.10039 2.09363 -119.08505 590.06754
|
|
6730.0000 -122.58772 -119.42913 3.15859 2.08821 -119.15863 576.02316
|
|
6735.0000 -123.76532 -119.44344 4.32188 2.04234 -119.78119 558.07873
|
|
6740.0000 -122.75920 -119.15486 3.60434 2.05432 -119.61853 552.39933
|
|
6745.0000 -123.28150 -119.10992 4.17158 2.09971 -119.00257 602.75665
|
|
6750.0000 -123.86377 -120.11819 3.74558 2.05670 -119.58631 540.31504
|
|
FREEZING PROCESS: loop number 28 T-loop= 556.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 556.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.40923 0.69986 0.20689
|
|
force_rgl> df(natom) 3.38975 3.59243 1.33976
|
|
6755.0000 -123.19087 -120.17645 3.01443 2.03769 -119.84426 536.40002
|
|
6760.0000 -123.76375 -120.78289 2.98086 1.98000 -120.62723 490.33596
|
|
6765.0000 -124.02034 -120.24350 3.77684 1.96518 -120.82839 491.88493
|
|
6770.0000 -124.09284 -119.77301 4.31983 2.03022 -119.94573 552.14550
|
|
6775.0000 -122.58860 -118.66504 3.92357 2.07711 -119.30928 595.16144
|
|
6780.0000 -122.85397 -119.27128 3.58270 2.06423 -119.48406 576.35822
|
|
6785.0000 -123.05071 -119.21964 3.83107 2.09076 -119.12395 570.65899
|
|
6790.0000 -122.94718 -119.70387 3.24331 2.06871 -119.42332 543.44569
|
|
6795.0000 -122.60358 -119.49689 3.10669 2.05641 -119.59024 512.13998
|
|
6800.0000 -122.77321 -119.16927 3.60394 2.10038 -118.99350 563.63565
|
|
6805.0000 -123.24515 -119.60119 3.64396 2.05991 -119.54269 557.13550
|
|
6810.0000 -122.89611 -119.46543 3.43069 2.07055 -119.39835 566.27410
|
|
6815.0000 -123.26158 -119.70265 3.55892 2.03887 -119.82830 513.71894
|
|
6820.0000 -123.58412 -119.97318 3.61094 2.04149 -119.79272 521.56202
|
|
6825.0000 -123.25445 -119.52704 3.72741 2.06338 -119.49568 569.01462
|
|
6830.0000 -122.62527 -119.09470 3.53056 2.10212 -118.96990 610.53496
|
|
6835.0000 -123.17732 -119.15459 4.02274 2.08372 -119.21958 604.66835
|
|
6840.0000 -122.65889 -118.63463 4.02425 2.11516 -118.79290 592.91773
|
|
6845.0000 -123.00263 -119.28376 3.71887 2.09923 -119.00904 574.20786
|
|
6850.0000 -123.20077 -119.39333 3.80744 2.06570 -119.46409 564.02493
|
|
6855.0000 -123.79253 -119.64257 4.14997 2.06035 -119.53669 556.35377
|
|
6860.0000 -122.81397 -119.78815 3.02582 2.07245 -119.37249 562.09293
|
|
6865.0000 -122.90567 -119.89324 3.01242 2.05067 -119.66818 529.47034
|
|
6870.0000 -123.09092 -119.83613 3.25479 2.01823 -120.10842 547.81946
|
|
6875.0000 -123.31169 -119.64510 3.66659 2.02401 -120.02996 529.43527
|
|
6880.0000 -123.14764 -119.62549 3.52215 2.06484 -119.47585 560.68659
|
|
6885.0000 -122.68179 -118.59233 4.08946 2.11920 -118.73809 587.11173
|
|
6890.0000 -122.81742 -118.58865 4.22876 2.10627 -118.91358 584.38111
|
|
6895.0000 -122.90812 -118.74028 4.16784 2.15500 -118.25210 660.83701
|
|
6900.0000 -123.13260 -119.19849 3.93411 2.10984 -118.86505 589.60219
|
|
6905.0000 -122.90954 -119.59178 3.31776 2.05992 -119.54262 556.26034
|
|
6910.0000 -123.23698 -119.82429 3.41269 2.03029 -119.94474 520.47824
|
|
6915.0000 -123.39084 -119.82351 3.56733 2.05398 -119.62320 528.13962
|
|
6920.0000 -123.13311 -119.72354 3.40957 2.06259 -119.50638 547.38509
|
|
6925.0000 -122.67609 -120.03498 2.64111 2.04719 -119.71531 553.28425
|
|
6930.0000 -122.94770 -119.47399 3.47371 2.05693 -119.58310 548.28942
|
|
6935.0000 -122.76862 -119.26546 3.50316 2.10045 -118.99256 585.10218
|
|
6940.0000 -122.17735 -118.27440 3.90296 2.16666 -118.09393 638.19044
|
|
6945.0000 -123.12597 -119.45678 3.66919 2.11981 -118.72974 562.00995
|
|
6950.0000 -123.40213 -120.04156 3.36057 2.05682 -119.58468 541.32461
|
|
6955.0000 -122.67689 -118.78107 3.89581 2.07807 -119.29623 568.02299
|
|
6960.0000 -121.54216 -118.09960 3.44256 2.13165 -118.56902 588.42520
|
|
6965.0000 -121.52051 -117.23059 4.28992 2.17553 -117.97355 614.14260
|
|
6970.0000 -122.61317 -118.59341 4.01975 2.20925 -117.51589 657.83619
|
|
6975.0000 -122.98017 -119.24401 3.73616 2.11278 -118.82521 583.90963
|
|
6980.0000 -122.88421 -119.21691 3.66730 2.10355 -118.95044 570.93414
|
|
6985.0000 -122.45668 -119.13708 3.31960 2.07798 -119.29741 574.65987
|
|
6990.0000 -122.11980 -118.80004 3.31976 2.05936 -119.55019 534.87655
|
|
6995.0000 -122.88647 -119.21631 3.67016 2.09719 -119.03678 580.17028
|
|
7000.0000 -122.36101 -118.56773 3.79328 2.07938 -119.27846 557.40048
|
|
FREEZING PROCESS: loop number 29 T-loop= 531.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 531.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.63722 -1.04562 -0.45333
|
|
force_rgl> df(natom) -0.79406 -1.47962 -3.73431
|
|
7005.0000 -122.84426 -118.99749 3.84678 2.09041 -119.12880 560.62041
|
|
7010.0000 -122.58008 -119.39424 3.18584 2.05764 -119.57360 546.51769
|
|
7015.0000 -123.17472 -119.78029 3.39443 2.03596 -119.86782 526.65500
|
|
7020.0000 -124.39824 -121.33426 3.06397 1.97525 -120.69170 499.81657
|
|
7025.0000 -122.87645 -120.08877 2.78768 1.96388 -120.84609 477.44560
|
|
7030.0000 -123.52328 -119.93073 3.59254 2.03781 -119.84263 521.71807
|
|
7035.0000 -123.27877 -119.25477 4.02401 2.06891 -119.42063 571.14846
|
|
7040.0000 -122.86731 -119.68826 3.17905 2.08568 -119.19302 623.53534
|
|
7045.0000 -124.22568 -120.33518 3.89049 2.04604 -119.73093 608.14510
|
|
7050.0000 -124.79938 -121.53066 3.26872 1.92282 -121.40329 496.93418
|
|
7055.0000 -124.12525 -121.08470 3.04054 1.93368 -121.25598 500.38629
|
|
7060.0000 -124.58689 -120.66220 3.92469 1.96198 -120.87184 521.50465
|
|
7065.0000 -124.26084 -120.83875 3.42209 1.97297 -120.72274 535.16578
|
|
7070.0000 -124.36032 -121.20352 3.15680 1.93929 -121.17982 499.08039
|
|
7075.0000 -123.76229 -120.77811 2.98418 1.96217 -120.86924 476.33803
|
|
7080.0000 -123.63009 -120.76111 2.86898 1.98249 -120.59342 483.14803
|
|
7085.0000 -123.51606 -120.28223 3.23383 1.99960 -120.36131 502.90473
|
|
7090.0000 -123.76863 -120.07115 3.69748 2.01358 -120.17149 499.23676
|
|
7095.0000 -122.62154 -119.32491 3.29663 2.03890 -119.82793 544.25629
|
|
7100.0000 -123.82824 -120.01505 3.81319 2.04626 -119.72803 548.76354
|
|
7105.0000 -123.44065 -120.32137 3.11927 2.06652 -119.45301 559.98555
|
|
7110.0000 -122.72154 -119.61236 3.10919 1.97761 -120.65976 456.21685
|
|
7115.0000 -123.13673 -119.58279 3.55394 2.06960 -119.41122 541.64260
|
|
7120.0000 -122.91865 -119.45288 3.46576 2.03990 -119.81436 531.08765
|
|
7125.0000 -123.51275 -120.31614 3.19662 2.04349 -119.76556 551.33890
|
|
7130.0000 -123.06607 -119.82986 3.23621 2.01486 -120.15420 526.32641
|
|
7135.0000 -123.08648 -119.51482 3.57166 2.06448 -119.48069 566.02511
|
|
7140.0000 -123.75059 -119.61939 4.13120 2.05477 -119.61252 559.82075
|
|
7145.0000 -123.83033 -120.25589 3.57445 2.03504 -119.88031 533.63936
|
|
7150.0000 -124.36434 -120.19678 4.16755 2.01351 -120.17245 546.43275
|
|
7155.0000 -123.52781 -120.11754 3.41027 2.02172 -120.06103 549.79566
|
|
7160.0000 -123.67491 -120.22386 3.45105 2.01460 -120.15761 532.27505
|
|
7165.0000 -123.51757 -120.00316 3.51441 2.05620 -119.59303 581.93633
|
|
7170.0000 -123.04391 -119.89107 3.15284 2.00482 -120.29045 489.02115
|
|
7175.0000 -122.57034 -119.09978 3.47056 2.08197 -119.24337 574.87034
|
|
7180.0000 -123.51363 -118.94283 4.57080 2.09313 -119.09191 573.46011
|
|
7185.0000 -123.34194 -119.28927 4.05268 2.04392 -119.75980 528.23411
|
|
7190.0000 -122.73698 -119.42253 3.31445 2.04751 -119.71102 534.57927
|
|
7195.0000 -122.87109 -120.06612 2.80496 2.06919 -119.41680 549.72349
|
|
7200.0000 -123.02902 -119.92415 3.10486 2.03680 -119.85633 521.59133
|
|
7205.0000 -123.27639 -119.65641 3.61998 2.05414 -119.62100 554.04956
|
|
7210.0000 -123.00409 -118.98871 4.01539 2.07574 -119.32782 562.69000
|
|
7215.0000 -123.74756 -120.36686 3.38071 2.01139 -120.20119 517.99473
|
|
7220.0000 -123.79012 -121.14706 2.64306 1.97635 -120.67676 491.56177
|
|
7225.0000 -124.01306 -120.36187 3.65119 1.96377 -120.84757 488.83758
|
|
7230.0000 -124.19262 -120.41160 3.78102 1.99641 -120.40452 534.41679
|
|
7235.0000 -123.05207 -120.10406 2.94801 2.03114 -119.93324 554.83744
|
|
7240.0000 -124.12076 -120.90803 3.21273 2.00198 -120.32897 510.17383
|
|
7245.0000 -123.87630 -120.46334 3.41296 1.94662 -121.08037 464.13247
|
|
7250.0000 -123.03538 -119.85404 3.18134 1.99525 -120.42022 523.00660
|
|
FREEZING PROCESS: loop number 30 T-loop= 506.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 506.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.99324 -1.16783 -1.33449
|
|
force_rgl> df(natom) -0.10358 -1.14942 1.29463
|
|
7255.0000 -122.92808 -119.40502 3.52305 2.03619 -119.86462 518.85140
|
|
7260.0000 -123.73192 -119.81540 3.91651 2.05993 -119.54242 557.99665
|
|
7265.0000 -123.71671 -120.60856 3.10815 1.97652 -120.67448 486.28147
|
|
7270.0000 -123.77978 -120.45007 3.32972 1.99557 -120.41599 490.15353
|
|
7275.0000 -123.96244 -120.86190 3.10054 1.96340 -120.85253 482.86799
|
|
7280.0000 -123.95030 -121.55316 2.39714 1.95857 -120.91818 469.24236
|
|
7285.0000 -124.32723 -121.33014 2.99710 1.93239 -121.27341 455.85858
|
|
7290.0000 -123.24731 -120.79933 2.44799 1.93394 -121.25243 462.57539
|
|
7295.0000 -122.76810 -120.32382 2.44428 1.99556 -120.41605 503.13304
|
|
7300.0000 -123.53787 -120.68831 2.84957 2.00019 -120.35323 476.79261
|
|
7305.0000 -124.13809 -120.82221 3.31588 1.96142 -120.87947 479.42089
|
|
7310.0000 -123.74264 -120.48229 3.26035 1.95774 -120.92936 481.16402
|
|
7315.0000 -123.42990 -120.46837 2.96153 1.99185 -120.46643 500.70394
|
|
7320.0000 -123.19910 -120.17717 3.02193 2.01767 -120.11603 532.63598
|
|
7325.0000 -123.73174 -120.74360 2.98814 1.97803 -120.65406 484.19836
|
|
7330.0000 -123.44066 -120.25328 3.18738 1.96151 -120.87820 462.76091
|
|
7335.0000 -123.66824 -120.51316 3.15508 2.00573 -120.27799 494.28238
|
|
7340.0000 -123.32550 -120.53621 2.78928 2.01671 -120.12900 513.21511
|
|
7345.0000 -123.74301 -120.71652 3.02649 1.97482 -120.69758 481.10900
|
|
7350.0000 -124.30856 -121.03898 3.26958 1.96472 -120.83460 470.52041
|
|
7355.0000 -124.08519 -120.60465 3.48053 2.00538 -120.28278 507.00581
|
|
7360.0000 -124.09172 -120.59233 3.49938 1.97727 -120.66436 517.25484
|
|
7365.0000 -124.28693 -120.50684 3.78008 2.01824 -120.10825 575.40825
|
|
7370.0000 -124.75113 -121.97139 2.77973 1.93088 -121.29397 490.31571
|
|
7375.0000 -124.85529 -121.93162 2.92367 1.86872 -122.13761 430.37238
|
|
7380.0000 -124.85926 -121.97719 2.88207 1.90636 -121.62677 470.77489
|
|
7385.0000 -124.19388 -121.00023 3.19365 1.90740 -121.61255 472.77384
|
|
7390.0000 -125.27271 -121.88987 3.38285 1.90975 -121.58074 481.21478
|
|
7395.0000 -124.66773 -121.34727 3.32046 1.90240 -121.68053 482.15772
|
|
7400.0000 -124.09938 -120.70213 3.39725 1.94807 -121.06062 526.31435
|
|
7405.0000 -124.58493 -121.20185 3.38308 1.96610 -120.81588 528.02999
|
|
7410.0000 -124.90812 -121.46236 3.44576 1.94753 -121.06800 487.31927
|
|
7415.0000 -124.32755 -121.01481 3.31274 1.93907 -121.18279 467.77096
|
|
7420.0000 -123.95485 -121.16702 2.78783 1.93388 -121.25317 476.52574
|
|
7425.0000 -124.38064 -120.62443 3.75620 1.95850 -120.91913 494.83042
|
|
7430.0000 -123.68274 -120.89605 2.78669 1.96105 -120.88449 491.47133
|
|
7435.0000 -124.02600 -121.17996 2.84603 1.94960 -121.03986 491.07890
|
|
7440.0000 -123.50385 -120.35458 3.14927 1.97031 -120.75881 508.58650
|
|
7445.0000 -123.50160 -120.34948 3.15212 1.99750 -120.38980 540.18980
|
|
7450.0000 -123.42148 -120.54752 2.87397 2.00819 -120.24473 553.64819
|
|
7455.0000 -124.06225 -120.81882 3.24343 1.96459 -120.83637 487.28519
|
|
7460.0000 -122.67553 -119.73144 2.94409 2.00316 -120.31290 495.73418
|
|
7465.0000 -122.97979 -119.13270 3.84708 2.06064 -119.53284 535.32052
|
|
7470.0000 -122.51572 -119.30399 3.21172 2.07203 -119.37825 550.37228
|
|
7475.0000 -122.66463 -119.88775 2.77688 2.06033 -119.53705 539.24013
|
|
7480.0000 -123.17610 -120.14623 3.02987 2.03463 -119.88581 539.15368
|
|
7485.0000 -123.30973 -120.04120 3.26853 2.03386 -119.89626 514.43542
|
|
7490.0000 -123.35909 -119.36611 3.99298 2.06286 -119.50271 542.24562
|
|
7495.0000 -123.92957 -120.82327 3.10630 2.00271 -120.31905 483.89671
|
|
7500.0000 -123.80511 -120.81540 2.98972 1.96570 -120.82131 469.80558
|
|
FREEZING PROCESS: loop number 31 T-loop= 481.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 481.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.72839 0.23456 1.01239
|
|
force_rgl> df(natom) 0.85663 0.03679 -2.29311
|
|
7505.0000 -122.97610 -120.10278 2.87332 2.00946 -120.22744 513.43542
|
|
7510.0000 -123.01035 -119.32310 3.68726 2.03255 -119.91403 513.08294
|
|
7515.0000 -122.62963 -119.19447 3.43516 2.06639 -119.45480 567.44713
|
|
7520.0000 -123.00296 -119.91810 3.08485 2.04029 -119.80906 563.00024
|
|
7525.0000 -124.45208 -121.33072 3.12136 1.97541 -120.68950 504.86542
|
|
7530.0000 -124.63397 -121.66526 2.96872 1.91587 -121.49764 458.81371
|
|
7535.0000 -124.50753 -121.58197 2.92557 1.91143 -121.55793 451.83736
|
|
7540.0000 -124.23950 -120.81327 3.42623 1.92359 -121.39282 466.43462
|
|
7545.0000 -123.82821 -120.91155 2.91666 1.99875 -120.37281 537.58314
|
|
7550.0000 -124.06303 -121.21756 2.84548 1.95045 -121.02838 488.00939
|
|
7555.0000 -124.80412 -121.86634 2.93778 1.89932 -121.72232 435.31724
|
|
7560.0000 -124.91110 -121.39628 3.51482 1.90477 -121.64828 460.91368
|
|
7565.0000 -124.22049 -121.46179 2.75869 1.95368 -120.98452 505.56958
|
|
7570.0000 -124.00001 -120.56131 3.43870 1.95692 -120.94053 492.15413
|
|
7575.0000 -123.68094 -120.54466 3.13629 1.98506 -120.55858 513.52769
|
|
7580.0000 -123.96520 -120.62739 3.33781 1.96391 -120.84562 499.57017
|
|
7585.0000 -123.82421 -120.66514 3.15907 1.97341 -120.71671 513.65884
|
|
7590.0000 -123.45088 -120.23464 3.21624 2.00162 -120.33383 506.43121
|
|
7595.0000 -123.70190 -121.33279 2.36911 1.98714 -120.53038 478.21308
|
|
7600.0000 -123.65731 -120.57943 3.07788 1.95342 -120.98799 450.94791
|
|
7605.0000 -123.08527 -120.46825 2.61702 2.00013 -120.35411 499.83973
|
|
7610.0000 -122.74907 -119.27234 3.47672 2.03789 -119.84164 533.57374
|
|
7615.0000 -123.31279 -119.85800 3.45480 2.03215 -119.91954 494.91093
|
|
7620.0000 -123.02886 -120.21209 2.81677 2.05077 -119.66671 527.88099
|
|
7625.0000 -123.59592 -120.05884 3.53708 1.99970 -120.35988 500.95898
|
|
7630.0000 -123.95325 -121.02779 2.92545 1.98778 -120.52161 527.52554
|
|
7635.0000 -124.08722 -121.11001 2.97721 1.97919 -120.63820 490.06997
|
|
7640.0000 -124.88512 -121.46411 3.42100 1.90477 -121.64828 444.00542
|
|
7645.0000 -124.34323 -121.11971 3.22352 1.93445 -121.24550 471.49802
|
|
7650.0000 -124.38207 -121.79667 2.58541 1.94879 -121.05084 466.61661
|
|
7655.0000 -124.17845 -120.87138 3.30707 1.95216 -121.00512 477.99260
|
|
7660.0000 -124.75408 -122.08193 2.67214 1.93389 -121.25303 445.00243
|
|
7665.0000 -124.57418 -121.62432 2.94985 1.89733 -121.74931 423.04143
|
|
7670.0000 -123.75508 -121.28143 2.47365 1.92396 -121.38780 455.79034
|
|
7675.0000 -122.83681 -119.33587 3.50094 1.99434 -120.43270 495.26651
|
|
7680.0000 -123.86791 -120.08670 3.78121 2.06262 -119.50589 547.93719
|
|
7685.0000 -123.66421 -120.46831 3.19590 2.00322 -120.31206 493.63002
|
|
7690.0000 -124.39055 -120.79626 3.59429 1.99911 -120.36789 500.90564
|
|
7695.0000 -124.59042 -121.43304 3.15738 1.92967 -121.31029 463.39714
|
|
7700.0000 -125.06782 -121.79199 3.27583 1.89870 -121.73073 466.22025
|
|
7705.0000 -125.12517 -122.61467 2.51050 1.86294 -122.21600 428.15185
|
|
7710.0000 -124.12863 -121.10599 3.02264 1.91783 -121.47102 488.83452
|
|
7715.0000 -124.70121 -122.11888 2.58233 1.90933 -121.58647 494.28541
|
|
7720.0000 -125.10566 -122.36693 2.73874 1.87488 -122.05399 456.82303
|
|
7725.0000 -124.45463 -121.09545 3.35918 1.88517 -121.91436 470.57807
|
|
7730.0000 -124.27783 -121.06549 3.21234 1.92070 -121.43203 492.98533
|
|
7735.0000 -124.23470 -121.36772 2.86698 1.95135 -121.01605 507.74442
|
|
7740.0000 -123.81728 -121.07244 2.74484 1.95032 -121.03012 483.63471
|
|
7745.0000 -123.86714 -120.69764 3.16951 1.97034 -120.75835 500.39994
|
|
7750.0000 -124.62368 -121.48620 3.13747 1.91596 -121.49640 456.37903
|
|
FREEZING PROCESS: loop number 32 T-loop= 456.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 456.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.65797 0.71901 -0.43171
|
|
force_rgl> df(natom) 0.75922 0.21431 -1.28931
|
|
7755.0000 -123.87161 -121.12005 2.75156 1.92583 -121.36249 460.63719
|
|
7760.0000 -123.72928 -121.21869 2.51059 1.94181 -121.14554 470.01732
|
|
7765.0000 -124.43774 -121.20246 3.23528 1.96092 -120.88625 485.33525
|
|
7770.0000 -124.79630 -121.16607 3.63023 1.92828 -121.32920 461.04812
|
|
7775.0000 -123.46907 -120.32463 3.14443 1.95569 -120.95715 485.11075
|
|
7780.0000 -124.05686 -121.46357 2.59329 1.98037 -120.62225 515.26938
|
|
7785.0000 -124.83312 -122.26306 2.57005 1.88945 -121.85625 473.25053
|
|
7790.0000 -124.70972 -122.44779 2.26193 1.87813 -122.00989 448.96052
|
|
7795.0000 -124.74833 -122.48289 2.26543 1.84241 -122.49459 426.32309
|
|
7800.0000 -124.73436 -122.19173 2.54262 1.83282 -122.62486 415.86489
|
|
7805.0000 -125.45805 -122.50389 2.95415 1.84294 -122.48751 424.34644
|
|
7810.0000 -124.26873 -121.81459 2.45413 1.83213 -122.63416 420.00578
|
|
7815.0000 -124.54928 -121.32178 3.22750 1.90627 -121.62790 482.74048
|
|
7820.0000 -125.33230 -122.45482 2.87748 1.88887 -121.86406 467.81045
|
|
7825.0000 -125.56342 -122.97014 2.59327 1.81983 -122.80117 406.57423
|
|
7830.0000 -125.37824 -122.50643 2.87182 1.82344 -122.75213 412.50478
|
|
7835.0000 -125.12223 -122.96309 2.15914 1.86181 -122.23133 423.33036
|
|
7840.0000 -125.15736 -122.96393 2.19343 1.80944 -122.94214 381.82594
|
|
7845.0000 -124.20075 -121.74178 2.45897 1.83023 -122.65995 384.60567
|
|
7850.0000 -124.87947 -121.44400 3.43548 1.88202 -121.95709 443.75411
|
|
7855.0000 -123.96710 -120.90437 3.06272 1.92409 -121.38605 493.69034
|
|
7860.0000 -124.41144 -121.56453 2.84691 1.91489 -121.51091 490.29219
|
|
7865.0000 -124.74821 -121.30476 3.44345 1.93203 -121.27838 511.63333
|
|
7870.0000 -124.47029 -121.57076 2.89952 1.90696 -121.61857 457.19259
|
|
7875.0000 -124.88224 -121.98675 2.89549 1.88960 -121.85419 464.85544
|
|
7880.0000 -125.03337 -122.06501 2.96836 1.88144 -121.96492 462.39351
|
|
7885.0000 -125.16892 -122.13589 3.03303 1.86154 -122.23506 443.25802
|
|
7890.0000 -125.05145 -121.86275 3.18870 1.88187 -121.95911 464.24424
|
|
7895.0000 -124.37894 -121.17724 3.20170 1.90207 -121.68489 476.23678
|
|
7900.0000 -125.15014 -121.91969 3.23045 1.92123 -121.42491 482.39510
|
|
7905.0000 -124.75870 -121.33496 3.42374 1.91500 -121.50946 461.53385
|
|
7910.0000 -124.79057 -121.41345 3.37711 1.93057 -121.29817 501.39797
|
|
7915.0000 -124.34635 -121.60563 2.74072 1.91788 -121.47042 479.52469
|
|
7920.0000 -123.95634 -120.75464 3.20170 1.94027 -121.16651 471.03835
|
|
7925.0000 -123.86346 -121.40507 2.45839 1.93577 -121.22750 459.99592
|
|
7930.0000 -124.46107 -121.83272 2.62835 1.91838 -121.46359 431.82370
|
|
7935.0000 -123.93026 -121.39851 2.53176 1.88918 -121.85993 421.95786
|
|
7940.0000 -124.20312 -121.21676 2.98635 1.91144 -121.55772 447.22725
|
|
7945.0000 -124.54432 -121.77002 2.77430 1.91627 -121.49222 456.96300
|
|
7950.0000 -124.42562 -121.54972 2.87589 1.92900 -121.31948 470.18620
|
|
7955.0000 -124.21928 -121.27085 2.94843 1.90174 -121.68943 451.06409
|
|
7960.0000 -124.43561 -120.96862 3.46699 1.93222 -121.27575 479.28790
|
|
7965.0000 -124.17266 -121.48939 2.68327 1.92623 -121.35697 477.45342
|
|
7970.0000 -125.29734 -122.13750 3.15985 1.88613 -121.90128 455.43101
|
|
7975.0000 -124.27122 -122.03931 2.23191 1.88036 -121.97959 426.39195
|
|
7980.0000 -124.77715 -122.10270 2.67444 1.89257 -121.81391 446.35777
|
|
7985.0000 -124.93237 -122.13047 2.80191 1.86556 -122.18039 431.26160
|
|
7990.0000 -125.25609 -122.10347 3.15262 1.85122 -122.37502 410.48796
|
|
7995.0000 -124.48861 -121.68594 2.80267 1.87943 -121.99219 437.32598
|
|
8000.0000 -124.70348 -120.95146 3.75203 1.90490 -121.64647 457.57863
|
|
FREEZING PROCESS: loop number 33 T-loop= 431.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 431.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.44637 -1.35170 0.71315
|
|
force_rgl> df(natom) -3.27383 4.54893 -0.67475
|
|
8005.0000 -124.96749 -121.77014 3.19736 1.92857 -121.32534 493.34523
|
|
8010.0000 -124.97125 -122.26011 2.71114 1.85407 -122.33639 432.02555
|
|
8015.0000 -125.15800 -122.46354 2.69447 1.81679 -122.84234 400.50836
|
|
8020.0000 -125.06133 -122.77470 2.28664 1.83278 -122.62538 414.17447
|
|
8025.0000 -125.72128 -122.61564 3.10564 1.83085 -122.65149 405.76461
|
|
8030.0000 -125.22383 -122.22168 3.00215 1.85110 -122.37672 437.64626
|
|
8035.0000 -125.94182 -123.42600 2.51582 1.82395 -122.74524 413.53053
|
|
8040.0000 -125.84391 -123.15287 2.69104 1.77931 -123.35103 368.63100
|
|
8045.0000 -125.79207 -122.93371 2.85836 1.79125 -123.18894 380.98194
|
|
8050.0000 -125.45086 -123.14409 2.30677 1.80479 -123.00522 390.82172
|
|
8055.0000 -125.39825 -122.78910 2.60915 1.78838 -123.22794 373.49092
|
|
8060.0000 -125.27114 -122.56703 2.70411 1.84739 -122.42707 437.80018
|
|
8065.0000 -125.09960 -122.84060 2.25900 1.81846 -122.81974 407.88545
|
|
8070.0000 -125.63050 -122.58900 3.04151 1.83395 -122.60947 421.55517
|
|
8075.0000 -125.02325 -121.90051 3.12274 1.86718 -122.15849 454.33679
|
|
8080.0000 -125.52579 -123.15830 2.36749 1.83916 -122.53876 425.05535
|
|
8085.0000 -125.75842 -122.81717 2.94125 1.81991 -122.80002 400.13515
|
|
8090.0000 -125.13605 -122.63799 2.49806 1.82900 -122.67672 403.70202
|
|
8095.0000 -124.92720 -122.23664 2.69056 1.83838 -122.54935 427.71143
|
|
8100.0000 -125.39498 -123.13278 2.26219 1.80733 -122.97071 396.19302
|
|
8105.0000 -125.96420 -123.28233 2.68187 1.78749 -123.24008 374.56148
|
|
8110.0000 -125.97391 -123.35823 2.61568 1.79732 -123.10663 386.64019
|
|
8115.0000 -125.84749 -123.40810 2.43939 1.77798 -123.36911 367.07455
|
|
8120.0000 -125.08134 -122.04627 3.03507 1.83658 -122.57381 410.57520
|
|
8125.0000 -124.77450 -121.59521 3.17929 1.91230 -121.54609 474.22075
|
|
8130.0000 -125.17496 -122.64485 2.53011 1.85962 -122.26108 421.04105
|
|
8135.0000 -125.06894 -122.51625 2.55269 1.83068 -122.65387 392.44518
|
|
8140.0000 -124.68195 -121.34956 3.33239 1.90105 -121.69875 462.24155
|
|
8145.0000 -125.33908 -122.57318 2.76590 1.89323 -121.80496 451.34816
|
|
8150.0000 -125.17487 -122.72353 2.45133 1.83379 -122.61158 393.33941
|
|
8155.0000 -125.21148 -122.27975 2.93172 1.84061 -122.51903 400.23832
|
|
8160.0000 -124.43896 -122.23121 2.20774 1.87524 -122.04908 408.75838
|
|
8165.0000 -125.47711 -122.30226 3.17485 1.84381 -122.47560 382.87677
|
|
8170.0000 -124.65490 -121.93843 2.71646 1.84747 -122.42595 377.24899
|
|
8175.0000 -125.13675 -122.09608 3.04067 1.87731 -122.02099 448.16398
|
|
8180.0000 -125.43563 -122.48141 2.95422 1.85848 -122.27660 426.51037
|
|
8185.0000 -125.30607 -122.72603 2.58003 1.83521 -122.59232 411.65295
|
|
8190.0000 -124.96338 -121.87495 3.08843 1.83764 -122.55942 415.43932
|
|
8195.0000 -125.54783 -123.16553 2.38230 1.84416 -122.47090 423.09166
|
|
8200.0000 -126.00466 -123.37723 2.62743 1.80763 -122.96672 389.96506
|
|
8205.0000 -124.76162 -121.94831 2.81330 1.85489 -122.32534 436.63838
|
|
8210.0000 -125.37483 -122.72847 2.64636 1.85181 -122.36703 426.79938
|
|
8215.0000 -125.30840 -122.49340 2.81500 1.83463 -122.60018 417.49747
|
|
8220.0000 -124.98164 -122.54457 2.43707 1.88075 -121.97423 454.79865
|
|
8225.0000 -125.16270 -122.25079 2.91192 1.85841 -122.27746 434.97207
|
|
8230.0000 -124.95493 -121.88493 3.06999 1.88498 -121.91685 454.56309
|
|
8235.0000 -125.03082 -122.35205 2.67877 1.85763 -122.28811 435.10834
|
|
8240.0000 -125.59447 -122.32751 3.26695 1.84164 -122.50515 422.24176
|
|
8245.0000 -125.53689 -122.96743 2.56946 1.83700 -122.56805 425.39742
|
|
8250.0000 -125.32101 -122.51143 2.80958 1.85758 -122.28869 436.53985
|
|
FREEZING PROCESS: loop number 34 T-loop= 406.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 406.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.30724 1.71399 4.37665
|
|
force_rgl> df(natom) 0.24157 -0.90774 1.03950
|
|
8255.0000 -125.53534 -123.16815 2.36719 1.81510 -122.86526 394.90249
|
|
8260.0000 -125.06141 -122.92612 2.13530 1.82794 -122.69103 417.47516
|
|
8265.0000 -125.39016 -122.58010 2.81006 1.82861 -122.68198 411.46818
|
|
8270.0000 -125.25871 -123.12587 2.13284 1.83450 -122.60203 411.00278
|
|
8275.0000 -125.23522 -122.75968 2.47555 1.80219 -123.04052 379.79845
|
|
8280.0000 -125.12902 -122.36637 2.76265 1.84320 -122.48394 415.67964
|
|
8285.0000 -125.22865 -122.64505 2.58360 1.83733 -122.56366 418.94427
|
|
8290.0000 -125.56585 -123.78114 1.78471 1.80473 -123.00606 386.08925
|
|
8295.0000 -125.35345 -122.92772 2.42574 1.79766 -123.10195 378.13451
|
|
8300.0000 -124.92340 -122.60501 2.31840 1.84781 -122.42134 431.49717
|
|
8305.0000 -125.40181 -123.19759 2.20422 1.82282 -122.76050 402.03317
|
|
8310.0000 -125.58088 -122.90219 2.67870 1.82143 -122.77933 402.19173
|
|
8315.0000 -124.90911 -122.10235 2.80676 1.85492 -122.32484 430.87562
|
|
8320.0000 -125.53560 -122.78075 2.75485 1.85896 -122.27008 437.36989
|
|
8325.0000 -125.21513 -122.51961 2.69552 1.85664 -122.30153 433.35731
|
|
8330.0000 -125.32590 -122.62575 2.70015 1.84749 -122.42573 429.06884
|
|
8335.0000 -125.38722 -122.51660 2.87062 1.84290 -122.48794 419.09632
|
|
8340.0000 -125.41776 -122.66596 2.75180 1.83953 -122.53377 422.05481
|
|
8345.0000 -125.11680 -122.60207 2.51473 1.86382 -122.20404 443.09273
|
|
8350.0000 -124.88217 -122.00289 2.87927 1.82784 -122.69238 416.62626
|
|
8355.0000 -124.46858 -121.37528 3.09330 1.89429 -121.79057 477.77363
|
|
8360.0000 -124.39932 -121.64835 2.75097 1.90151 -121.69252 469.78354
|
|
8365.0000 -125.33080 -122.64231 2.68849 1.86173 -122.23242 431.06783
|
|
8370.0000 -125.71163 -122.61323 3.09840 1.81902 -122.81209 403.47977
|
|
8375.0000 -125.42152 -122.45159 2.96993 1.83878 -122.54388 416.46131
|
|
8380.0000 -125.92446 -123.44384 2.48062 1.84093 -122.51470 416.42739
|
|
8385.0000 -125.40955 -122.42946 2.98009 1.83214 -122.63405 404.70068
|
|
8390.0000 -125.06721 -122.07494 2.99228 1.84050 -122.52057 416.46693
|
|
8395.0000 -125.35323 -122.62815 2.72508 1.84537 -122.45450 415.81955
|
|
8400.0000 -125.38078 -122.26439 3.11638 1.84832 -122.41450 428.29131
|
|
8405.0000 -125.32240 -122.03226 3.29014 1.87201 -122.09293 459.39672
|
|
8410.0000 -125.03513 -122.29055 2.74458 1.85110 -122.37668 430.27632
|
|
8415.0000 -125.66793 -123.04993 2.61800 1.81723 -122.83636 395.02247
|
|
8420.0000 -125.43815 -122.88608 2.55207 1.82135 -122.78051 401.73082
|
|
8425.0000 -125.78504 -123.33817 2.44687 1.78618 -123.25782 377.49727
|
|
8430.0000 -125.67700 -123.11070 2.56630 1.78781 -123.23562 380.67465
|
|
8435.0000 -125.50490 -122.66894 2.83595 1.83928 -122.53714 429.73353
|
|
8440.0000 -125.35704 -123.10821 2.24883 1.80131 -123.05244 382.45113
|
|
8445.0000 -125.55622 -122.70321 2.85301 1.82773 -122.69385 409.81138
|
|
8450.0000 -125.37002 -122.63088 2.73914 1.83575 -122.58506 421.57182
|
|
8455.0000 -125.36406 -123.24548 2.11858 1.81495 -122.86734 376.33276
|
|
8460.0000 -125.12772 -122.73199 2.39572 1.79802 -123.09716 369.69823
|
|
8465.0000 -125.48151 -123.44258 2.03893 1.81881 -122.81498 393.60278
|
|
8470.0000 -125.47236 -123.28683 2.18554 1.76862 -123.49609 347.79392
|
|
8475.0000 -126.15094 -123.61064 2.54030 1.77588 -123.39766 363.70729
|
|
8480.0000 -125.23811 -122.72108 2.51703 1.80216 -123.04097 389.35771
|
|
8485.0000 -125.73575 -123.35357 2.38218 1.81951 -122.80541 407.89281
|
|
8490.0000 -125.76566 -123.44944 2.31622 1.77562 -123.40107 360.73368
|
|
8495.0000 -125.66941 -123.33121 2.33820 1.75207 -123.72076 337.01618
|
|
8500.0000 -125.99785 -123.60016 2.39769 1.76084 -123.60168 349.03863
|
|
FREEZING PROCESS: loop number 35 T-loop= 381.00000000000000
|
|
main_MD> interactions number 35 at Temperature= 381.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.10384 0.68333 -1.33710
|
|
force_rgl> df(natom) -1.35414 0.24709 -1.11044
|
|
8505.0000 -125.48546 -122.66920 2.81626 1.77091 -123.46507 356.64026
|
|
8510.0000 -125.42354 -123.39382 2.02973 1.78230 -123.31053 369.34744
|
|
8515.0000 -125.82506 -123.09124 2.73382 1.78837 -123.22806 380.99374
|
|
8520.0000 -125.19327 -122.86672 2.32655 1.78798 -123.23341 378.37393
|
|
8525.0000 -125.51537 -122.80817 2.70720 1.81882 -122.81485 397.79605
|
|
8530.0000 -125.58393 -123.27254 2.31138 1.80030 -123.06613 388.81460
|
|
8535.0000 -125.46593 -123.18585 2.28008 1.78177 -123.31767 370.11853
|
|
8540.0000 -125.84276 -123.41767 2.42509 1.77055 -123.47000 363.40566
|
|
8545.0000 -125.70137 -123.38212 2.31925 1.75742 -123.64819 342.93585
|
|
8550.0000 -125.82502 -123.02086 2.80416 1.79572 -123.12831 388.31031
|
|
8555.0000 -125.71024 -123.60460 2.10564 1.79034 -123.20131 382.59114
|
|
8560.0000 -125.38065 -122.54403 2.83661 1.80347 -123.02314 394.23898
|
|
8565.0000 -125.30975 -122.90440 2.40535 1.78937 -123.21456 375.03629
|
|
8570.0000 -125.71024 -123.40686 2.30338 1.81951 -122.80542 407.57387
|
|
8575.0000 -125.60376 -123.15575 2.44802 1.78894 -123.22034 372.23950
|
|
8580.0000 -125.76146 -123.38388 2.37758 1.79697 -123.11131 381.45761
|
|
8585.0000 -126.06766 -123.79015 2.27750 1.76358 -123.56452 360.37360
|
|
8590.0000 -125.97170 -123.24875 2.72295 1.77146 -123.45764 356.82821
|
|
8595.0000 -125.50309 -122.72020 2.78290 1.80823 -122.95855 386.93460
|
|
8600.0000 -125.57671 -122.83656 2.74014 1.82391 -122.74575 400.49813
|
|
8605.0000 -125.53750 -123.19423 2.34327 1.80611 -122.98732 392.77165
|
|
8610.0000 -126.17091 -123.62897 2.54194 1.76732 -123.51371 352.12247
|
|
8615.0000 -125.66814 -122.69365 2.97449 1.80478 -123.00535 398.74921
|
|
8620.0000 -125.56458 -122.95458 2.61000 1.81597 -122.85347 406.99842
|
|
8625.0000 -126.00256 -123.54668 2.45588 1.78471 -123.27775 372.66333
|
|
8630.0000 -125.45479 -123.08451 2.37028 1.79455 -123.14416 382.86090
|
|
8635.0000 -125.84699 -123.10523 2.74176 1.81779 -122.82885 402.42022
|
|
8640.0000 -125.70043 -123.24035 2.46008 1.81076 -122.92417 389.03592
|
|
8645.0000 -126.03660 -123.42890 2.60771 1.78847 -123.22676 373.80941
|
|
8650.0000 -125.54968 -123.31754 2.23215 1.76405 -123.55820 357.46273
|
|
8655.0000 -125.88678 -123.58794 2.29884 1.77603 -123.39550 368.06562
|
|
8660.0000 -125.16145 -122.98697 2.17448 1.77850 -123.36204 364.04325
|
|
8665.0000 -125.69384 -123.12850 2.56534 1.81019 -122.93188 402.82670
|
|
8670.0000 -125.85344 -124.03687 1.81656 1.74291 -123.84509 336.29906
|
|
8675.0000 -125.59259 -123.11570 2.47688 1.75355 -123.70070 335.74017
|
|
8680.0000 -125.45105 -122.99400 2.45705 1.79873 -123.08754 389.14762
|
|
8685.0000 -125.58158 -123.32771 2.25387 1.80609 -122.98756 397.99186
|
|
8690.0000 -125.91664 -123.85201 2.06463 1.76781 -123.50715 353.06523
|
|
8695.0000 -125.77933 -123.49710 2.28223 1.76512 -123.54368 356.32568
|
|
8700.0000 -125.41346 -123.11196 2.30149 1.79237 -123.17385 387.63006
|
|
8705.0000 -125.78145 -123.69444 2.08700 1.78322 -123.29793 370.27956
|
|
8710.0000 -126.05420 -124.16187 1.89233 1.74432 -123.82592 336.20791
|
|
8715.0000 -126.13572 -123.88838 2.24733 1.75804 -123.63974 349.68775
|
|
8720.0000 -125.50758 -123.39571 2.11186 1.75996 -123.61366 347.09302
|
|
8725.0000 -125.46946 -123.15348 2.31598 1.76874 -123.49446 360.40446
|
|
8730.0000 -125.39783 -122.99390 2.40393 1.79038 -123.20081 374.65052
|
|
8735.0000 -124.74007 -122.57292 2.16716 1.82174 -122.77517 410.15049
|
|
8740.0000 -125.67371 -122.78980 2.88391 1.83661 -122.57339 418.88485
|
|
8745.0000 -125.27582 -122.56830 2.70752 1.84441 -122.46750 433.07472
|
|
8750.0000 -126.00769 -123.59166 2.41603 1.81283 -122.89612 400.11941
|
|
FREEZING PROCESS: loop number 36 T-loop= 356.00000000000000
|
|
main_MD> interactions number 36 at Temperature= 356.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.45941 1.97882 0.40050
|
|
force_rgl> df(natom) -0.21643 -0.65071 -3.22959
|
|
8755.0000 -126.22338 -124.27249 1.95089 1.74698 -123.78981 338.21939
|
|
8760.0000 -126.42491 -124.44432 1.98058 1.70949 -124.29862 300.86659
|
|
8765.0000 -126.56889 -124.11817 2.45072 1.72394 -124.10256 318.45196
|
|
8770.0000 -125.55369 -123.46673 2.08696 1.73205 -123.99247 321.83552
|
|
8775.0000 -125.57593 -123.58140 1.99452 1.78402 -123.28706 377.77110
|
|
8780.0000 -125.79374 -123.63504 2.15870 1.76138 -123.59442 339.25787
|
|
8785.0000 -126.03878 -123.88526 2.15353 1.73881 -123.90073 322.11805
|
|
8790.0000 -125.59416 -123.36226 2.23190 1.77870 -123.35937 374.17149
|
|
8795.0000 -125.75789 -123.73790 2.02000 1.76120 -123.59680 350.72039
|
|
8800.0000 -125.36380 -123.19132 2.17249 1.76855 -123.49709 360.65449
|
|
8805.0000 -125.72699 -123.57707 2.14992 1.78312 -123.29934 375.09290
|
|
8810.0000 -125.93552 -123.75785 2.17766 1.76775 -123.50793 354.80519
|
|
8815.0000 -125.63660 -123.49106 2.14554 1.74836 -123.77117 341.77977
|
|
8820.0000 -125.97130 -123.83636 2.13494 1.75289 -123.70964 347.66802
|
|
8825.0000 -126.05031 -123.79387 2.25644 1.71901 -124.16947 311.82498
|
|
8830.0000 -126.13305 -123.62711 2.50595 1.74152 -123.86399 322.98743
|
|
8835.0000 -125.76210 -123.65029 2.11181 1.76902 -123.49075 351.40623
|
|
8840.0000 -126.03342 -123.47944 2.55398 1.77093 -123.46477 351.79184
|
|
8845.0000 -125.63502 -123.13077 2.50424 1.76685 -123.52013 353.93068
|
|
8850.0000 -125.84977 -123.58631 2.26347 1.78486 -123.27578 371.57995
|
|
8855.0000 -126.19243 -123.82625 2.36618 1.74595 -123.80378 334.10213
|
|
8860.0000 -125.57461 -123.65937 1.91524 1.72962 -124.02549 323.60624
|
|
8865.0000 -125.81079 -123.28017 2.53063 1.77984 -123.34392 370.53735
|
|
8870.0000 -125.84831 -123.40293 2.44538 1.78885 -123.22154 368.32944
|
|
8875.0000 -125.71540 -123.41362 2.30178 1.78957 -123.21175 373.84631
|
|
8880.0000 -126.16109 -124.14830 2.01279 1.76799 -123.50471 354.99903
|
|
8885.0000 -125.59823 -122.96156 2.63667 1.76448 -123.55236 353.80263
|
|
8890.0000 -125.40815 -122.13450 3.27365 1.83113 -122.64776 420.29853
|
|
8895.0000 -125.61080 -123.05790 2.55290 1.83445 -122.60265 422.02456
|
|
8900.0000 -126.02122 -124.23470 1.78652 1.77608 -123.39495 367.95131
|
|
8905.0000 -125.95954 -123.67930 2.28024 1.72446 -124.09548 312.48807
|
|
8910.0000 -126.09764 -123.65281 2.44483 1.75683 -123.65619 350.19617
|
|
8915.0000 -125.85399 -123.56914 2.28485 1.74316 -123.84174 333.30197
|
|
8920.0000 -125.76763 -123.00953 2.75810 1.76412 -123.55718 345.69174
|
|
8925.0000 -126.08293 -123.99346 2.08947 1.75593 -123.66831 347.06329
|
|
8930.0000 -126.29792 -123.77770 2.52023 1.72818 -124.04495 312.94429
|
|
8935.0000 -125.59379 -122.99326 2.60053 1.78976 -123.20924 374.02000
|
|
8940.0000 -125.84349 -123.43759 2.40590 1.78587 -123.26199 377.04322
|
|
8945.0000 -126.30061 -124.20470 2.09590 1.75271 -123.71208 340.70010
|
|
8950.0000 -126.03484 -123.56495 2.46990 1.74346 -123.83766 329.29009
|
|
8955.0000 -125.50900 -123.47609 2.03291 1.75452 -123.68748 331.28812
|
|
8960.0000 -125.98120 -123.42671 2.55449 1.77931 -123.35103 356.42228
|
|
8965.0000 -125.18614 -122.93407 2.25207 1.79492 -123.13915 371.29616
|
|
8970.0000 -125.82658 -123.57535 2.25123 1.79826 -123.09382 370.32880
|
|
8975.0000 -125.84883 -123.59081 2.25802 1.78880 -123.22225 374.52274
|
|
8980.0000 -126.00454 -123.68639 2.31814 1.76604 -123.53122 362.81180
|
|
8985.0000 -125.50189 -123.13773 2.36416 1.78510 -123.27244 369.34864
|
|
8990.0000 -125.47723 -122.97958 2.49765 1.79783 -123.09967 393.93533
|
|
8995.0000 -125.65785 -122.90642 2.75143 1.81168 -122.91167 397.94825
|
|
9000.0000 -125.35567 -122.90479 2.45088 1.80104 -123.05609 376.43532
|
|
FREEZING PROCESS: loop number 37 T-loop= 331.00000000000000
|
|
main_MD> interactions number 37 at Temperature= 331.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.64939 1.11067 -0.77165
|
|
force_rgl> df(natom) -0.73629 1.04591 3.54238
|
|
9005.0000 -125.64341 -123.67387 1.96954 1.79677 -123.11412 385.57973
|
|
9010.0000 -125.91012 -123.69711 2.21301 1.74227 -123.85372 333.10616
|
|
9015.0000 -125.63732 -123.69727 1.94005 1.73970 -123.88864 330.94609
|
|
9020.0000 -126.35691 -123.86184 2.49507 1.74589 -123.80457 340.30765
|
|
9025.0000 -125.78845 -123.66140 2.12705 1.74632 -123.79880 335.64321
|
|
9030.0000 -125.99228 -123.92087 2.07140 1.74469 -123.82085 336.17464
|
|
9035.0000 -125.79512 -123.34300 2.45212 1.75223 -123.71859 345.46258
|
|
9040.0000 -125.99045 -123.78622 2.20423 1.75323 -123.70507 344.56467
|
|
9045.0000 -126.34511 -124.22794 2.11717 1.73612 -123.93716 327.26827
|
|
9050.0000 -126.09726 -124.30894 1.78832 1.71492 -124.22496 307.47861
|
|
9055.0000 -125.77323 -123.74177 2.03145 1.72825 -124.04410 318.12963
|
|
9060.0000 -126.21569 -123.81013 2.40556 1.75340 -123.70264 345.41494
|
|
9065.0000 -125.69987 -123.74468 1.95519 1.74575 -123.80650 335.81002
|
|
9070.0000 -125.96566 -123.99911 1.96655 1.73862 -123.90325 330.16752
|
|
9075.0000 -125.83982 -123.79046 2.04937 1.74278 -123.84689 339.69528
|
|
9080.0000 -125.93300 -123.45418 2.47882 1.74692 -123.79061 339.61607
|
|
9085.0000 -125.72562 -123.11446 2.61116 1.77395 -123.42376 365.80093
|
|
9090.0000 -125.83891 -124.28651 1.55240 1.74086 -123.87295 322.71433
|
|
9095.0000 -126.20036 -123.51060 2.68976 1.73917 -123.89584 329.45032
|
|
9100.0000 -125.97432 -123.63501 2.33931 1.76937 -123.48602 362.43489
|
|
9105.0000 -125.61261 -123.42878 2.18383 1.76777 -123.50765 359.72881
|
|
9110.0000 -125.53480 -123.07687 2.45792 1.77609 -123.39473 361.72486
|
|
9115.0000 -125.63261 -123.25842 2.37419 1.77715 -123.38043 363.27453
|
|
9120.0000 -125.96326 -123.69681 2.26645 1.77842 -123.36316 370.70997
|
|
9125.0000 -126.29347 -124.17010 2.12337 1.72800 -124.04744 315.80622
|
|
9130.0000 -126.37247 -124.08771 2.28476 1.72971 -124.02419 322.39549
|
|
9135.0000 -126.31950 -124.30242 2.01708 1.72058 -124.14810 313.30013
|
|
9140.0000 -125.57652 -123.43907 2.13744 1.75252 -123.71468 336.69885
|
|
9145.0000 -126.01029 -123.86331 2.14698 1.75712 -123.65220 356.00234
|
|
9150.0000 -126.11704 -124.03375 2.08329 1.73485 -123.95449 324.92329
|
|
9155.0000 -125.74156 -123.57035 2.17121 1.73121 -124.00382 320.55700
|
|
9160.0000 -125.93070 -123.67774 2.25296 1.77365 -123.42791 358.29229
|
|
9165.0000 -126.03523 -123.88708 2.14815 1.76975 -123.48085 358.81025
|
|
9170.0000 -126.16807 -123.94158 2.22649 1.72549 -124.08146 319.02589
|
|
9175.0000 -125.63414 -123.47968 2.15446 1.72384 -124.10390 318.35012
|
|
9180.0000 -125.50855 -123.39970 2.10885 1.77378 -123.42613 351.68903
|
|
9185.0000 -126.16465 -124.20134 1.96331 1.71426 -124.23387 300.14088
|
|
9190.0000 -126.38200 -124.03154 2.35046 1.72079 -124.14532 307.79140
|
|
9195.0000 -126.19390 -123.77683 2.41707 1.74853 -123.76886 335.06036
|
|
9200.0000 -126.64661 -124.02001 2.62660 1.72778 -124.05045 321.40520
|
|
9205.0000 -125.99749 -123.63846 2.35903 1.73237 -123.98811 326.69034
|
|
9210.0000 -125.86393 -123.67483 2.18910 1.75191 -123.72287 339.70523
|
|
9215.0000 -125.56038 -123.40006 2.16032 1.77024 -123.47416 353.18218
|
|
9220.0000 -125.47177 -123.71259 1.75918 1.76054 -123.60576 344.30026
|
|
9225.0000 -126.15068 -124.11976 2.03092 1.72324 -124.11208 295.92499
|
|
9230.0000 -126.12474 -124.42999 1.69475 1.71080 -124.28082 286.49336
|
|
9235.0000 -126.08251 -124.28044 1.80207 1.72256 -124.12133 302.69440
|
|
9240.0000 -125.95903 -123.54815 2.41088 1.73593 -123.93985 324.06995
|
|
9245.0000 -126.01313 -123.56541 2.44772 1.76980 -123.48012 359.09551
|
|
9250.0000 -125.82391 -123.48633 2.33758 1.75620 -123.66463 335.45696
|
|
FREEZING PROCESS: loop number 38 T-loop= 306.00000000000000
|
|
main_MD> interactions number 38 at Temperature= 306.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.44820 0.01481 -0.19020
|
|
force_rgl> df(natom) 1.06857 0.80123 -2.26109
|
|
9255.0000 -126.18045 -124.00317 2.17728 1.76428 -123.55505 352.56299
|
|
9260.0000 -125.64605 -123.81130 1.83475 1.73152 -123.99960 323.23967
|
|
9265.0000 -125.71952 -123.71471 2.00481 1.74652 -123.79608 335.76390
|
|
9270.0000 -126.03372 -123.66788 2.36584 1.76850 -123.49773 358.35037
|
|
9275.0000 -125.74838 -123.64009 2.10830 1.74539 -123.81138 336.92750
|
|
9280.0000 -126.11391 -124.44968 1.66423 1.72105 -124.14180 310.91953
|
|
9285.0000 -126.19782 -124.11201 2.08581 1.71973 -124.15966 312.59311
|
|
9290.0000 -126.23408 -124.23699 1.99709 1.72754 -124.05373 316.10623
|
|
9295.0000 -126.16974 -124.64550 1.52424 1.68857 -124.58260 280.16613
|
|
9300.0000 -126.57082 -124.39069 2.18012 1.69809 -124.45338 293.53398
|
|
9305.0000 -126.09707 -124.52090 1.57617 1.70084 -124.41598 295.50229
|
|
9310.0000 -126.22133 -124.47486 1.74647 1.70881 -124.30790 302.24807
|
|
9315.0000 -126.17500 -124.00701 2.16800 1.72627 -124.07091 318.72858
|
|
9320.0000 -126.35909 -124.44775 1.91134 1.72042 -124.15036 308.48336
|
|
9325.0000 -126.27362 -124.56865 1.70498 1.69144 -124.54360 285.69807
|
|
9330.0000 -126.35470 -124.31231 2.04239 1.68418 -124.64221 273.64414
|
|
9335.0000 -126.28375 -124.34018 1.94357 1.69951 -124.43404 291.83421
|
|
9340.0000 -126.03901 -123.89323 2.14578 1.71298 -124.25122 287.52522
|
|
9345.0000 -126.29604 -124.42976 1.86629 1.72704 -124.06052 317.33650
|
|
9350.0000 -126.52914 -124.33652 2.19262 1.71627 -124.20662 307.22850
|
|
9355.0000 -126.31476 -124.44538 1.86937 1.71484 -124.22599 306.39238
|
|
9360.0000 -126.41051 -124.58576 1.82475 1.70163 -124.40538 292.67820
|
|
9365.0000 -126.21186 -124.28102 1.93085 1.69701 -124.46803 285.71182
|
|
9370.0000 -125.63981 -123.79734 1.84247 1.71235 -124.25979 302.97535
|
|
9375.0000 -125.73052 -123.36231 2.36821 1.76012 -123.61146 347.44314
|
|
9380.0000 -126.42349 -124.00384 2.41965 1.74980 -123.75155 338.46369
|
|
9385.0000 -125.93482 -123.79027 2.14456 1.75757 -123.64608 342.16190
|
|
9390.0000 -125.77712 -123.96982 1.80730 1.72679 -124.06389 313.12811
|
|
9395.0000 -126.10161 -124.06424 2.03737 1.71932 -124.16522 308.95715
|
|
9400.0000 -126.26277 -124.21550 2.04727 1.72446 -124.09551 310.59955
|
|
9405.0000 -125.98061 -123.91546 2.06515 1.72973 -124.02396 320.20578
|
|
9410.0000 -125.77746 -124.07053 1.70693 1.73515 -123.95044 327.39891
|
|
9415.0000 -126.55640 -124.97428 1.58213 1.71063 -124.28313 304.46113
|
|
9420.0000 -126.35623 -124.61501 1.74122 1.68187 -124.67355 272.83609
|
|
9425.0000 -126.16066 -123.82129 2.33937 1.71986 -124.15786 313.70607
|
|
9430.0000 -126.07816 -123.80898 2.26919 1.73667 -123.92973 327.16208
|
|
9435.0000 -126.03886 -124.07207 1.96678 1.72584 -124.07668 317.67520
|
|
9440.0000 -126.20749 -124.05348 2.15401 1.71641 -124.20474 312.07840
|
|
9445.0000 -125.95340 -124.01708 1.93632 1.74068 -123.87540 338.02674
|
|
9450.0000 -126.02234 -123.94895 2.07339 1.73506 -123.95168 325.73249
|
|
9455.0000 -126.18324 -123.99778 2.18546 1.72934 -124.02927 315.82926
|
|
9460.0000 -126.17274 -124.23721 1.93552 1.72103 -124.14197 313.10374
|
|
9465.0000 -126.46448 -124.39011 2.07437 1.70602 -124.34581 300.41720
|
|
9470.0000 -126.57058 -125.16793 1.40265 1.67324 -124.79059 261.30924
|
|
9475.0000 -126.31362 -124.45446 1.85916 1.69514 -124.49346 290.73861
|
|
9480.0000 -126.28802 -124.25077 2.03725 1.70956 -124.29767 299.14325
|
|
9485.0000 -126.14786 -124.21127 1.93659 1.73474 -123.95596 324.36125
|
|
9490.0000 -126.12214 -124.09111 2.03103 1.71851 -124.17625 306.53665
|
|
9495.0000 -126.27520 -124.35313 1.92207 1.71133 -124.27366 299.32201
|
|
9500.0000 -125.78870 -124.17494 1.61375 1.74396 -123.83080 325.69793
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 10 [min], 51.2498504 [s].
|
|
main_MD> Deallocating global variables
|