1924 lines
190 KiB
Plaintext
1924 lines
190 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: freezing
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Read_input> Process caloric with a T-change of 25.000000000000000 [K] and a rate of 9.9999999999999992E+022 [K/ns]
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoFreeze_64.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 64 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 1700
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main_MD> Size of nv and nvoiz: 64 6400
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main_MD> Size of nv and nvoiz: 64 6400
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 64
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 2.5570822838950846E-002 -0.10174842977675524 -9.7693817691457241E-002 initial drift of cluster / NP1 for coalescence
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init> 0.34682186165687273 0.33738440180930424 0.32930228357516267 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6708773045307000E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.92106 -2.41078 2.03867
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force_rgl> df(natom) -1.44732 -3.06959 1.92417
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preparo> THERMALIZATION PROCESS AT 1169.1049183996674
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -141.31809167511636 9.1989853228152203 -150.51707699793158 6.3551300777967836E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for freezing
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main_MD> Now the computation of EXECUTION TIME starts
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main_MD> Running from loop 1 to 34
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FREEZING PROCESS: loop number 1 T-loop= 1144.0000000000000
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main_MD> interactions number 1 at Temperature= 1144.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.32376 1.05466 2.07422
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force_rgl> df(natom) 1.95115 -0.18226 1.47664
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5.0000 -151.99997 -142.89267 9.10730 2.94786 -141.63422 1098.23533
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10.0000 -149.82971 -141.90412 7.92559 2.94683 -141.65077 1068.23331
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15.0000 -151.42774 -142.02480 9.40294 2.93680 -141.81118 1111.92789
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20.0000 -152.08848 -142.43245 9.65604 2.99255 -140.91918 1133.79552
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25.0000 -150.47803 -141.89584 8.58219 2.85715 -143.08565 1058.76203
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30.0000 -151.23809 -141.40173 9.83636 2.92564 -141.98977 1107.64363
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35.0000 -151.21726 -142.34804 8.86922 2.96091 -141.42547 1111.48340
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40.0000 -151.75433 -143.95335 7.80098 2.82012 -143.67812 1033.16989
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45.0000 -153.71740 -144.96473 8.75267 2.84913 -143.21396 1049.60299
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50.0000 -151.41735 -142.76455 8.65279 2.76478 -144.56354 1016.61288
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55.0000 -151.27322 -141.78974 9.48348 2.94711 -141.64623 1134.88707
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60.0000 -149.62906 -140.69621 8.93285 2.99409 -140.89461 1140.37482
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65.0000 -149.82313 -139.68985 10.13328 3.03134 -140.29849 1191.30120
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70.0000 -149.70999 -141.92830 7.78169 3.00494 -140.72097 1181.95809
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75.0000 -147.72626 -139.52071 8.20555 3.05551 -139.91184 1199.48888
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80.0000 -149.39412 -138.82489 10.56923 3.11696 -138.92859 1239.60961
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85.0000 -150.45804 -140.73050 9.72754 3.08754 -139.39936 1235.23155
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90.0000 -149.87090 -139.42804 10.44286 3.03271 -140.27666 1171.65183
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95.0000 -149.80057 -140.05454 9.74602 3.06142 -139.81726 1204.97887
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100.0000 -150.62082 -139.18556 11.43526 3.00720 -140.68475 1128.56148
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105.0000 -147.84781 -138.30567 9.54214 3.08385 -139.45844 1199.61777
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110.0000 -148.81770 -138.00321 10.81448 3.19166 -137.73339 1263.06561
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115.0000 -151.20673 -143.18135 8.02538 2.99277 -140.91575 1186.99746
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120.0000 -150.45333 -140.98008 9.47325 2.85774 -143.07614 1036.67497
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125.0000 -150.56593 -139.77522 10.79070 3.00923 -140.65239 1126.12528
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130.0000 -150.43442 -140.35591 10.07852 3.00471 -140.72456 1191.66247
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135.0000 -150.06819 -138.33341 11.73478 3.07989 -139.52172 1225.84612
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140.0000 -149.01081 -140.52929 8.48152 3.10061 -139.19023 1246.45321
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145.0000 -151.95061 -142.40483 9.54578 2.94337 -141.70609 1105.49850
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150.0000 -150.70278 -141.90579 8.79699 2.83877 -143.37972 1039.03380
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155.0000 -147.69287 -137.85568 9.83719 3.07980 -139.52318 1196.94948
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160.0000 -148.47904 -137.85920 10.61983 3.15467 -138.32521 1258.74159
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165.0000 -150.38146 -139.75660 10.62486 3.06964 -139.68572 1252.30979
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170.0000 -149.51449 -140.44542 9.06907 3.03135 -140.29832 1160.19198
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175.0000 -150.44358 -141.60616 8.83742 3.02587 -140.38604 1163.68831
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180.0000 -149.96140 -141.06346 8.89793 3.00850 -140.66402 1137.25030
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185.0000 -151.25066 -141.69543 9.55523 2.95899 -141.45616 1143.99856
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190.0000 -152.81706 -143.91019 8.90687 2.91200 -142.20792 1128.98670
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195.0000 -151.68300 -143.15299 8.53001 2.80766 -143.87748 998.56230
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200.0000 -151.88306 -142.02771 9.85535 2.92249 -142.04023 1120.62906
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205.0000 -149.69687 -141.18753 8.50934 2.97024 -141.27620 1088.22141
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210.0000 -150.83970 -140.52889 10.31081 2.97262 -141.23816 1116.44826
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215.0000 -149.06763 -141.43675 7.63088 2.96393 -141.37718 1130.38746
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220.0000 -150.88288 -141.80719 9.07569 3.03007 -140.31880 1206.48220
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225.0000 -149.59956 -140.57051 9.02904 2.95726 -141.48378 1121.05660
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230.0000 -151.13201 -142.67622 8.45579 2.90538 -142.31387 1065.53276
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235.0000 -148.98046 -139.34490 9.63556 3.04705 -140.04723 1224.44509
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240.0000 -150.45665 -141.48039 8.97626 2.98051 -141.11178 1124.93213
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245.0000 -151.21476 -142.17364 9.04112 2.91090 -142.22559 1115.73978
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250.0000 -151.07794 -142.13543 8.94251 2.90818 -142.26908 1086.13935
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FREEZING PROCESS: loop number 2 T-loop= 1119.0000000000000
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main_MD> interactions number 2 at Temperature= 1119.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.92150 -1.03822 -2.85682
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force_rgl> df(natom) 1.17778 2.50569 0.51277
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255.0000 -151.69353 -142.99596 8.69757 2.88984 -142.56263 1054.21454
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260.0000 -150.18543 -140.93000 9.25543 2.94990 -141.60160 1086.10715
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265.0000 -150.13685 -141.63461 8.50224 2.93404 -141.85529 1135.60907
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270.0000 -151.13947 -139.80203 11.33744 3.03833 -140.18675 1179.24035
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275.0000 -151.19830 -142.66576 8.53254 2.94193 -141.72919 1156.12939
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280.0000 -151.57890 -144.11595 7.46295 2.83899 -143.37616 1043.60782
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285.0000 -150.60279 -141.36938 9.23341 2.92190 -142.04956 1097.32503
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290.0000 -150.67470 -140.74573 9.92897 2.95295 -141.55274 1101.48926
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295.0000 -149.26741 -139.21509 10.05231 3.04119 -140.14098 1157.66920
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300.0000 -149.23359 -139.07285 10.16074 3.03726 -140.20392 1168.06962
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305.0000 -150.39202 -141.99836 8.39367 3.06457 -139.76695 1218.93802
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310.0000 -149.55366 -140.67924 8.87441 3.06713 -139.72590 1194.54381
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315.0000 -150.19707 -140.56595 9.63112 3.04573 -140.06831 1164.19334
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320.0000 -150.36624 -141.42603 8.94022 3.00724 -140.68415 1144.75378
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325.0000 -149.63420 -140.76028 8.87392 2.95239 -141.56182 1131.83302
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330.0000 -149.36627 -137.85245 11.51382 3.10128 -139.17953 1238.92536
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335.0000 -146.52019 -136.92107 9.59912 3.24850 -136.82398 1291.11942
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340.0000 -149.01109 -138.93270 10.07839 3.10770 -139.07677 1215.19738
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345.0000 -149.32028 -138.47706 10.84322 3.10539 -139.11381 1218.65459
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350.0000 -148.76026 -140.04316 8.71710 3.10321 -139.14863 1260.11929
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355.0000 -149.90261 -141.11852 8.78409 3.03625 -140.21994 1198.69252
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360.0000 -149.51565 -139.64428 9.87137 2.98908 -140.97473 1143.63919
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365.0000 -151.11083 -141.35368 9.75715 2.96908 -141.29480 1108.37146
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370.0000 -151.60637 -141.02848 10.57789 3.06210 -139.80637 1215.87403
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375.0000 -149.98444 -142.67129 7.31315 2.99851 -140.82386 1162.34823
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380.0000 -151.41725 -141.79809 9.61915 2.89155 -142.53524 1090.65541
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385.0000 -150.77830 -141.20597 9.57233 2.99324 -140.90818 1164.06730
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390.0000 -150.08752 -139.42600 10.66151 3.02306 -140.43098 1175.26548
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395.0000 -150.95586 -141.55077 9.40509 3.02872 -140.34047 1163.77939
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400.0000 -149.57897 -139.74952 9.82945 2.98519 -141.03689 1150.85003
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405.0000 -151.90446 -142.82121 9.08325 2.99164 -140.93377 1167.45141
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410.0000 -150.57598 -141.89695 8.67903 2.89481 -142.48304 1110.57762
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415.0000 -149.80319 -141.12634 8.67685 2.92773 -141.95637 1130.32163
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420.0000 -149.97078 -140.94269 9.02810 2.97598 -141.18426 1118.75491
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425.0000 -150.01435 -140.33184 9.68252 2.93023 -141.91630 1116.35787
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430.0000 -151.38146 -140.52062 10.86083 3.07365 -139.62167 1237.32897
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435.0000 -152.77290 -141.73131 11.04158 2.96958 -141.28677 1126.12393
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440.0000 -151.48078 -141.64556 9.83521 2.90342 -142.34535 1077.97550
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445.0000 -150.27610 -142.09590 8.18020 2.87041 -142.87340 1083.13193
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450.0000 -151.89458 -143.98057 7.91401 2.83095 -143.50484 1012.83101
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455.0000 -150.80402 -141.98858 8.81544 2.86909 -142.89459 1055.95981
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460.0000 -150.75955 -141.54479 9.21476 2.95047 -141.59241 1078.58680
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465.0000 -149.95623 -141.25241 8.70382 2.99968 -140.80505 1118.80139
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470.0000 -148.77516 -139.70151 9.07364 2.97657 -141.17488 1105.17411
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475.0000 -150.90537 -139.95043 10.95495 2.99900 -140.81595 1173.71550
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480.0000 -147.85166 -138.06721 9.78445 3.12004 -138.87931 1277.89927
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485.0000 -149.92496 -140.54630 9.37865 3.07509 -139.59860 1221.48282
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490.0000 -150.73831 -141.40182 9.33649 2.99200 -140.92806 1174.65602
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495.0000 -151.21707 -141.13938 10.07769 2.91724 -142.12410 1126.38524
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500.0000 -149.56970 -139.68262 9.88708 3.04985 -140.00235 1203.40482
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FREEZING PROCESS: loop number 3 T-loop= 1094.0000000000000
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main_MD> interactions number 3 at Temperature= 1094.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.26849 -0.07559 -1.87162
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force_rgl> df(natom) -1.77590 3.93156 -1.16432
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505.0000 -148.16577 -136.95656 11.20921 3.15476 -138.32376 1201.38120
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510.0000 -151.50822 -141.99624 9.51198 3.06703 -139.72745 1187.27945
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515.0000 -152.20695 -141.11527 11.09167 2.86265 -142.99757 1042.00682
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520.0000 -151.81476 -141.56597 10.24880 2.96136 -141.41817 1136.74914
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525.0000 -151.59885 -143.13094 8.46791 2.91972 -142.08448 1090.44666
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530.0000 -150.99140 -141.05485 9.93655 2.96861 -141.30223 1130.38405
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535.0000 -150.78345 -138.49464 12.28881 3.11657 -138.93486 1268.27532
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540.0000 -151.33580 -140.23655 11.09925 3.12297 -138.83250 1239.90926
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545.0000 -149.75651 -138.32920 11.42730 3.08634 -139.41860 1238.15950
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550.0000 -151.17974 -142.37913 8.80061 3.04221 -140.12464 1176.85688
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555.0000 -151.13448 -142.49431 8.64016 2.90604 -142.30336 1059.74703
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560.0000 -151.85706 -143.37462 8.48244 2.85885 -143.05835 1057.32735
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565.0000 -151.40566 -142.99043 8.41523 2.84894 -143.21696 1051.96731
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|
570.0000 -152.19387 -141.92430 10.26956 2.91729 -142.12337 1071.97826
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575.0000 -149.58008 -140.58209 8.99799 2.91129 -142.21939 1124.95745
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580.0000 -151.34708 -141.54291 9.80417 2.99258 -140.91865 1170.96130
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585.0000 -150.38682 -140.77664 9.61018 2.96321 -141.38863 1106.92556
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|
590.0000 -151.78151 -142.16334 9.61817 2.88128 -142.69959 1068.06073
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|
595.0000 -151.66417 -143.03237 8.63180 2.93268 -141.87709 1087.12362
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|
600.0000 -153.11724 -143.36912 9.74812 2.86623 -142.94026 1049.68558
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|
605.0000 -152.45898 -143.12082 9.33816 2.88683 -142.61069 1075.78117
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|
610.0000 -154.07875 -145.53078 8.54797 2.81396 -143.77666 1036.12424
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|
615.0000 -152.19564 -143.30269 8.89295 2.77011 -144.47822 1003.05511
|
|
620.0000 -151.95817 -141.39343 10.56474 2.94807 -141.63096 1118.13004
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|
625.0000 -152.47764 -144.74161 7.73603 2.84065 -143.34953 1053.31026
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|
630.0000 -150.22981 -140.88199 9.34782 2.89365 -142.50153 1076.68353
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|
635.0000 -150.95430 -142.46867 8.48563 2.96527 -141.35561 1134.02116
|
|
640.0000 -152.69649 -144.33257 8.36392 2.89276 -142.51584 1074.63995
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|
645.0000 -151.62352 -143.70739 7.91613 2.89589 -142.46578 1115.59994
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650.0000 -151.05625 -143.04150 8.01475 2.85151 -143.17581 1041.17001
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|
655.0000 -151.85406 -143.24495 8.60911 2.86753 -142.91947 1085.59435
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|
660.0000 -151.32495 -142.03623 9.28873 2.91285 -142.19434 1101.49204
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|
665.0000 -149.98175 -141.78684 8.19491 2.89958 -142.40667 1059.77906
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|
670.0000 -150.21717 -139.52777 10.68940 2.98586 -141.02619 1134.59566
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|
675.0000 -150.00550 -139.52469 10.48081 3.05395 -139.93678 1205.88752
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|
680.0000 -150.97963 -141.83422 9.14541 3.06475 -139.76404 1212.40468
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|
685.0000 -149.13598 -139.37114 9.76483 3.01694 -140.52893 1158.10583
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|
690.0000 -150.84710 -141.02376 9.82334 3.00459 -140.72659 1163.58531
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|
695.0000 -149.25703 -139.48862 9.76841 2.99115 -140.94152 1143.90124
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|
700.0000 -150.93327 -140.98531 9.94796 3.03348 -140.26436 1134.67321
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|
705.0000 -151.33666 -142.63779 8.69888 2.94623 -141.66036 1096.83701
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|
710.0000 -151.05714 -142.93038 8.12675 2.88220 -142.68484 1094.22631
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|
715.0000 -152.96168 -144.15584 8.80584 2.84498 -143.28026 1054.12369
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|
720.0000 -151.73147 -144.89328 6.83818 2.74119 -144.94102 946.47308
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|
725.0000 -151.11915 -142.99659 8.12256 2.84167 -143.33323 1035.48697
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|
730.0000 -151.64708 -141.62234 10.02475 2.83035 -143.51434 1022.48256
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735.0000 -152.14189 -143.57076 8.57113 2.88887 -142.57807 1094.55345
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740.0000 -151.09765 -142.61705 8.48060 2.84231 -143.32299 1023.81469
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745.0000 -150.62696 -142.02024 8.60671 2.86445 -142.96876 1017.96019
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750.0000 -151.78249 -141.85281 9.92968 2.90319 -142.34902 1063.45960
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FREEZING PROCESS: loop number 4 T-loop= 1069.0000000000000
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main_MD> interactions number 4 at Temperature= 1069.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.95273 -2.97831 -2.95668
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force_rgl> df(natom) 1.25748 1.86915 -0.72236
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755.0000 -152.67953 -140.70357 11.97596 3.03898 -140.17630 1217.73369
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|
760.0000 -151.23369 -142.07820 9.15549 2.98211 -141.08621 1156.18199
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|
765.0000 -151.12512 -142.27244 8.85268 2.97210 -141.24647 1124.42007
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770.0000 -153.15302 -144.48664 8.66638 2.82761 -143.55823 1014.27422
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|
775.0000 -150.92839 -141.35611 9.57228 2.88055 -142.71118 1060.03521
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|
780.0000 -150.02077 -139.84494 10.17583 2.97225 -141.24402 1120.83757
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785.0000 -152.42008 -143.91215 8.50793 2.93965 -141.76554 1108.08268
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|
790.0000 -153.28950 -144.38699 8.90252 2.81918 -143.69316 1041.71709
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|
795.0000 -152.14454 -143.75585 8.38869 2.86447 -142.96840 1026.96201
|
|
800.0000 -151.81003 -143.65180 8.15822 2.87177 -142.85164 1076.96424
|
|
805.0000 -152.60042 -141.74285 10.85757 2.87571 -142.78869 1026.59693
|
|
810.0000 -151.72004 -143.36807 8.35197 2.94749 -141.64013 1139.46412
|
|
815.0000 -151.37828 -143.00475 8.37353 2.83616 -143.42151 1059.74219
|
|
820.0000 -152.41961 -143.86153 8.55808 2.83887 -143.37810 1019.86414
|
|
825.0000 -149.70463 -140.59638 9.10824 2.88037 -142.71415 1065.41404
|
|
830.0000 -150.50545 -140.71028 9.79517 2.94493 -141.68118 1088.34196
|
|
835.0000 -150.81133 -141.59691 9.21442 2.95955 -141.44713 1096.96350
|
|
840.0000 -150.99402 -140.13690 10.85712 2.97059 -141.27058 1170.05043
|
|
845.0000 -151.24084 -142.00194 9.23890 2.92999 -141.92008 1075.73834
|
|
850.0000 -150.28872 -140.07449 10.21423 2.97404 -141.21538 1133.01840
|
|
855.0000 -151.31920 -142.01072 9.30848 2.98205 -141.08727 1124.83244
|
|
860.0000 -152.21572 -142.75817 9.45755 2.96065 -141.42958 1130.76855
|
|
865.0000 -152.95432 -144.19192 8.76240 2.81100 -143.82407 1042.99464
|
|
870.0000 -149.71325 -141.42464 8.28861 2.92611 -141.98232 1062.75626
|
|
875.0000 -152.38367 -144.25132 8.13234 2.88178 -142.69159 1055.71943
|
|
880.0000 -152.07121 -144.15461 7.91659 2.75780 -144.67519 986.90734
|
|
885.0000 -153.35280 -145.33654 8.01626 2.75544 -144.71293 978.71716
|
|
890.0000 -152.50648 -143.68674 8.81974 2.71525 -145.35592 950.98444
|
|
895.0000 -152.46953 -143.34148 9.12806 2.85923 -143.05239 1082.97288
|
|
900.0000 -152.31285 -144.02599 8.28686 2.84385 -143.29832 1021.74444
|
|
905.0000 -149.40261 -139.31303 10.08958 2.95217 -141.56525 1086.86256
|
|
910.0000 -149.61914 -139.12964 10.48950 3.11616 -138.94146 1238.93246
|
|
915.0000 -149.58099 -141.76591 7.81508 2.99927 -140.81171 1133.44443
|
|
920.0000 -149.56625 -141.04613 8.52012 2.99605 -140.86321 1103.04506
|
|
925.0000 -150.57221 -142.56489 8.00733 2.93685 -141.81039 1064.70081
|
|
930.0000 -150.76086 -141.51011 9.25075 2.92213 -142.04598 1073.68253
|
|
935.0000 -151.77953 -141.29894 10.48059 2.95718 -141.48513 1096.54648
|
|
940.0000 -150.44014 -142.65611 7.78403 2.95246 -141.56061 1125.08681
|
|
945.0000 -153.35354 -144.75246 8.60108 2.79580 -144.06723 1018.53696
|
|
950.0000 -153.68770 -144.31570 9.37200 2.78821 -144.18861 1040.37062
|
|
955.0000 -153.33392 -145.43563 7.89829 2.74536 -144.87422 984.43712
|
|
960.0000 -152.74041 -143.21325 9.52716 2.72581 -145.18699 965.09727
|
|
965.0000 -152.65642 -143.70717 8.94925 2.86877 -142.89968 1083.21555
|
|
970.0000 -153.98548 -145.55089 8.43459 2.78754 -144.19930 1042.95499
|
|
975.0000 -154.14227 -146.28648 7.85579 2.67780 -145.95517 943.77039
|
|
980.0000 -151.19341 -143.09826 8.09515 2.72914 -145.13368 958.60937
|
|
985.0000 -150.88022 -141.52643 9.35380 2.85936 -143.05017 1086.58489
|
|
990.0000 -150.81000 -140.88623 9.92377 2.88120 -142.70080 1066.17394
|
|
995.0000 -149.58882 -141.60687 7.98195 3.00195 -140.76881 1160.12405
|
|
1000.0000 -150.56051 -141.62541 8.93511 2.94598 -141.66436 1119.17257
|
|
FREEZING PROCESS: loop number 5 T-loop= 1044.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1044.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.66912 -0.58847 -0.17376
|
|
force_rgl> df(natom) 0.04310 1.22278 0.15298
|
|
1005.0000 -151.08687 -142.61907 8.46780 2.97883 -141.13879 1162.04379
|
|
1010.0000 -150.76100 -142.92504 7.83596 2.89801 -142.43177 1076.35961
|
|
1015.0000 -151.53946 -143.68133 7.85813 2.83781 -143.39508 1002.22133
|
|
1020.0000 -152.72611 -143.05063 9.67548 2.85215 -143.16556 1050.21079
|
|
1025.0000 -152.07730 -144.57464 7.50266 2.80393 -143.93714 1045.66491
|
|
1030.0000 -152.04418 -143.47887 8.56531 2.79696 -144.04864 1025.19135
|
|
1035.0000 -151.79603 -144.15066 7.64537 2.79192 -144.12920 1025.05517
|
|
1040.0000 -149.92104 -141.50524 8.41580 2.89634 -142.45850 1063.65768
|
|
1045.0000 -150.84871 -141.70966 9.13905 2.95525 -141.51597 1107.92463
|
|
1050.0000 -150.92324 -141.59367 9.32957 2.90897 -142.25648 1068.55126
|
|
1055.0000 -152.07659 -143.36392 8.71267 2.89822 -142.42843 1068.32800
|
|
1060.0000 -153.46691 -144.54039 8.92653 2.77922 -144.33254 1002.20342
|
|
1065.0000 -152.93414 -144.30858 8.62556 2.74763 -144.83787 953.84949
|
|
1070.0000 -153.06966 -144.41182 8.65784 2.74446 -144.88862 952.80933
|
|
1075.0000 -150.14725 -141.49623 8.65102 2.84158 -143.33467 1046.52858
|
|
1080.0000 -151.52887 -142.87327 8.65560 2.87829 -142.74730 1071.24013
|
|
1085.0000 -152.51019 -143.30918 9.20101 2.87270 -142.83684 1062.40767
|
|
1090.0000 -151.87751 -143.00007 8.87744 2.85571 -143.10868 1030.10830
|
|
1095.0000 -151.77357 -143.47331 8.30025 2.83494 -143.44100 1015.67257
|
|
1100.0000 -151.02187 -141.97324 9.04863 2.88737 -142.60209 1086.95720
|
|
1105.0000 -153.78225 -144.82943 8.95282 2.80489 -143.92171 1033.97189
|
|
1110.0000 -153.89029 -145.17584 8.71445 2.70982 -145.44281 964.92703
|
|
1115.0000 -152.24347 -144.09881 8.14466 2.73706 -145.00697 975.50461
|
|
1120.0000 -152.91416 -144.54739 8.36677 2.76616 -144.54140 986.83652
|
|
1125.0000 -154.29582 -145.46551 8.83031 2.74997 -144.80047 971.89914
|
|
1130.0000 -152.44935 -145.59892 6.85043 2.73859 -144.98254 951.09605
|
|
1135.0000 -153.20095 -146.80492 6.39602 2.69462 -145.68616 931.41132
|
|
1140.0000 -153.84128 -145.84350 7.99779 2.64005 -146.55926 915.58754
|
|
1145.0000 -153.14252 -144.20518 8.93735 2.69588 -145.66589 956.84163
|
|
1150.0000 -152.02350 -144.02666 7.99684 2.80048 -143.99225 1012.75458
|
|
1155.0000 -153.54557 -145.53579 8.00977 2.75657 -144.69494 972.75896
|
|
1160.0000 -152.56869 -144.87147 7.69722 2.73923 -144.97233 978.41097
|
|
1165.0000 -153.84627 -146.25482 7.59146 2.68845 -145.78488 956.23990
|
|
1170.0000 -153.87640 -145.33388 8.54252 2.65217 -146.36526 905.95741
|
|
1175.0000 -153.42559 -145.68052 7.74507 2.66629 -146.13937 932.86385
|
|
1180.0000 -152.38333 -145.40566 6.97767 2.63643 -146.61719 913.69077
|
|
1185.0000 -152.83187 -145.10586 7.72601 2.70412 -145.53410 916.25115
|
|
1190.0000 -150.65652 -142.10107 8.55545 2.86568 -142.94906 1068.59868
|
|
1195.0000 -152.99969 -143.74961 9.25008 2.84652 -143.25572 1065.61182
|
|
1200.0000 -151.49411 -142.12848 9.36563 2.87007 -142.87885 1075.56193
|
|
1205.0000 -150.19190 -141.17247 9.01944 2.98149 -141.09611 1134.70908
|
|
1210.0000 -152.96741 -143.27119 9.69622 2.93512 -141.83802 1125.00633
|
|
1215.0000 -151.02355 -142.90397 8.11958 2.86960 -142.88632 1071.11323
|
|
1220.0000 -152.23099 -144.10729 8.12370 2.85907 -143.05484 1059.57328
|
|
1225.0000 -151.13836 -143.12725 8.01111 2.83296 -143.47263 1002.59798
|
|
1230.0000 -151.56459 -144.28468 7.27991 2.82176 -143.65179 1055.81272
|
|
1235.0000 -151.38148 -143.28777 8.09372 2.81603 -143.74347 1037.51348
|
|
1240.0000 -152.55730 -144.07793 8.47937 2.80314 -143.94978 1031.07128
|
|
1245.0000 -148.75025 -140.60981 8.14044 2.90690 -142.28961 1093.91162
|
|
1250.0000 -150.88303 -140.62810 10.25493 3.01645 -140.53688 1170.96084
|
|
FREEZING PROCESS: loop number 6 T-loop= 1019.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1019.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.27928 -3.43420 -1.01063
|
|
force_rgl> df(natom) -5.25388 1.24141 0.39202
|
|
1255.0000 -153.00172 -144.26351 8.73821 2.91553 -142.15150 1107.45815
|
|
1260.0000 -153.06731 -145.19559 7.87173 2.70199 -145.56813 914.13444
|
|
1265.0000 -152.79332 -143.24147 9.55184 2.81313 -143.78993 997.86022
|
|
1270.0000 -151.60766 -142.25825 9.34940 2.83383 -143.45872 1023.79642
|
|
1275.0000 -152.10004 -143.75260 8.34744 2.87574 -142.78813 1054.82582
|
|
1280.0000 -152.95634 -145.96106 6.99528 2.69534 -145.67448 935.39708
|
|
1285.0000 -153.93911 -144.71068 9.22843 2.67500 -146.00003 920.88044
|
|
1290.0000 -152.00806 -142.86538 9.14268 2.89483 -142.48265 1062.36691
|
|
1295.0000 -152.47466 -142.52286 9.95180 2.88080 -142.70716 1086.66154
|
|
1300.0000 -152.70717 -144.00737 8.69980 2.85093 -143.18518 1058.49675
|
|
1305.0000 -151.77923 -144.92612 6.85311 2.75686 -144.69020 994.11327
|
|
1310.0000 -151.52089 -143.36072 8.16018 2.78136 -144.29816 1015.92555
|
|
1315.0000 -152.83542 -144.96749 7.86794 2.83484 -143.44252 1044.47365
|
|
1320.0000 -151.28217 -143.44298 7.83918 2.80092 -143.98535 970.42213
|
|
1325.0000 -152.05037 -142.59395 9.45642 2.90085 -142.38646 1065.23293
|
|
1330.0000 -152.01032 -144.02562 7.98470 2.87229 -142.84331 1086.67617
|
|
1335.0000 -151.12446 -141.41618 9.70828 2.90520 -142.31686 1095.96832
|
|
1340.0000 -152.91821 -144.34440 8.57381 2.87417 -142.81322 1090.75366
|
|
1345.0000 -151.82430 -143.87910 7.94520 2.79956 -144.00706 1000.71170
|
|
1350.0000 -152.88061 -145.33328 7.54734 2.77454 -144.40737 989.71300
|
|
1355.0000 -152.16500 -143.82906 8.33594 2.77646 -144.37661 1028.36645
|
|
1360.0000 -151.98373 -144.02672 7.95701 2.81829 -143.70740 1011.90962
|
|
1365.0000 -153.56971 -145.60328 7.96643 2.72491 -145.20144 932.40387
|
|
1370.0000 -152.14269 -143.46524 8.67745 2.78028 -144.31550 1010.63174
|
|
1375.0000 -149.57578 -140.63096 8.94482 2.93059 -141.91054 1110.07513
|
|
1380.0000 -152.34990 -144.18853 8.16136 2.90705 -142.28721 1117.49442
|
|
1385.0000 -152.99788 -144.63870 8.35919 2.76651 -144.53576 980.38328
|
|
1390.0000 -151.68899 -144.11870 7.57029 2.78736 -144.20231 1024.55308
|
|
1395.0000 -151.20707 -142.67797 8.52910 2.84320 -143.30872 1002.71107
|
|
1400.0000 -152.79162 -143.08177 9.70985 2.84598 -143.26424 1093.36905
|
|
1405.0000 -152.32612 -144.69878 7.62735 2.76577 -144.54764 1002.43435
|
|
1410.0000 -152.28408 -143.98651 8.29757 2.81660 -143.73445 1035.85135
|
|
1415.0000 -152.17374 -144.05413 8.11961 2.79384 -144.09851 1029.31357
|
|
1420.0000 -153.82941 -144.86611 8.96330 2.78683 -144.21076 1023.29338
|
|
1425.0000 -152.57367 -143.41338 9.16029 2.79529 -144.07528 1023.25107
|
|
1430.0000 -151.25178 -141.48448 9.76730 2.90413 -142.33386 1065.85499
|
|
1435.0000 -150.44316 -142.12346 8.31970 2.91953 -142.08751 1084.31592
|
|
1440.0000 -152.56781 -143.42213 9.14567 2.82367 -143.62129 1008.72772
|
|
1445.0000 -153.51418 -143.92905 9.58513 2.83005 -143.51914 1050.14055
|
|
1450.0000 -152.04357 -142.47823 9.56533 2.87394 -142.81689 1074.51716
|
|
1455.0000 -150.82479 -141.84049 8.98430 2.91326 -142.18779 1063.98568
|
|
1460.0000 -153.51823 -144.42421 9.09402 2.82943 -143.52909 1031.76788
|
|
1465.0000 -154.34055 -145.59821 8.74234 2.70226 -145.56376 970.61199
|
|
1470.0000 -153.31728 -144.48791 8.82937 2.77399 -144.41617 988.62201
|
|
1475.0000 -153.03067 -144.34379 8.68688 2.78464 -144.24582 992.43674
|
|
1480.0000 -152.09012 -144.39337 7.69675 2.74880 -144.81925 1001.46915
|
|
1485.0000 -154.07796 -145.69471 8.38324 2.75347 -144.74444 1000.17365
|
|
1490.0000 -152.44193 -144.34812 8.09381 2.76051 -144.63178 999.50734
|
|
1495.0000 -151.97304 -143.89386 8.07918 2.83297 -143.47254 1028.17013
|
|
1500.0000 -151.80847 -144.19495 7.61352 2.82911 -143.53418 1042.45523
|
|
FREEZING PROCESS: loop number 7 T-loop= 994.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 994.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.86772 -3.69906 -0.15921
|
|
force_rgl> df(natom) -4.07777 0.28915 -3.97448
|
|
1505.0000 -154.20319 -146.78350 7.41969 2.71137 -145.41803 950.04010
|
|
1510.0000 -151.34937 -143.68817 7.66119 2.72155 -145.25513 959.79663
|
|
1515.0000 -152.87200 -142.45956 10.41244 2.87842 -142.74530 1045.87244
|
|
1520.0000 -151.61893 -142.27702 9.34190 2.87360 -142.82236 1080.67964
|
|
1525.0000 -152.28026 -143.59837 8.68190 2.87660 -142.77437 1062.55377
|
|
1530.0000 -153.07592 -143.68236 9.39356 2.79724 -144.04412 1019.13019
|
|
1535.0000 -152.86326 -143.55144 9.31181 2.86227 -143.00364 1067.16014
|
|
1540.0000 -152.08962 -142.61256 9.47706 2.85220 -143.16473 1070.14677
|
|
1545.0000 -153.75256 -143.83624 9.91632 2.81905 -143.69513 1008.22988
|
|
1550.0000 -152.83777 -143.33175 9.50603 2.82515 -143.59759 1049.46079
|
|
1555.0000 -152.02995 -143.12808 8.90187 2.75064 -144.78970 957.31497
|
|
1560.0000 -153.82082 -144.89443 8.92639 2.76246 -144.60066 1000.61084
|
|
1565.0000 -153.16855 -143.91041 9.25813 2.72130 -145.25921 963.17445
|
|
1570.0000 -151.52153 -143.89706 7.62446 2.81830 -143.70721 1030.18949
|
|
1575.0000 -154.09861 -146.12819 7.97042 2.78251 -144.27980 1003.39914
|
|
1580.0000 -155.90092 -148.33525 7.56567 2.60997 -147.04048 888.70897
|
|
1585.0000 -153.64016 -145.95270 7.68746 2.67112 -146.06204 940.57533
|
|
1590.0000 -154.08105 -147.15996 6.92110 2.65904 -146.25534 913.83104
|
|
1595.0000 -154.62265 -146.34320 8.27945 2.67304 -146.03137 932.58982
|
|
1600.0000 -153.72864 -146.04953 7.67911 2.76214 -144.60583 979.35851
|
|
1605.0000 -152.90570 -145.48918 7.41652 2.69925 -145.61204 973.65796
|
|
1610.0000 -153.34350 -143.85270 9.49080 2.75482 -144.72293 991.99875
|
|
1615.0000 -151.60533 -143.32678 8.27855 2.82544 -143.59288 1014.28065
|
|
1620.0000 -152.32312 -143.14131 9.18181 2.84890 -143.21755 1062.56197
|
|
1625.0000 -152.76368 -145.13666 7.62702 2.73602 -145.02369 968.73543
|
|
1630.0000 -153.42544 -144.93753 8.48791 2.73719 -145.00502 953.87031
|
|
1635.0000 -151.99765 -144.04060 7.95705 2.76542 -144.55334 983.44821
|
|
1640.0000 -153.02673 -142.27927 10.74746 2.85138 -143.17788 1082.07184
|
|
1645.0000 -152.63715 -144.12713 8.51002 2.83709 -143.40663 1057.07102
|
|
1650.0000 -152.38912 -143.48785 8.90127 2.79939 -144.00968 1048.00329
|
|
1655.0000 -152.20264 -143.97580 8.22684 2.80171 -143.97269 1011.98329
|
|
1660.0000 -153.79123 -145.45155 8.33968 2.79243 -144.12118 1022.23099
|
|
1665.0000 -151.20808 -142.84871 8.35937 2.74685 -144.85042 982.01564
|
|
1670.0000 -153.41281 -145.19679 8.21602 2.79765 -144.03759 1007.02183
|
|
1675.0000 -152.00500 -144.13857 7.86643 2.75506 -144.71904 991.65612
|
|
1680.0000 -153.86131 -145.27066 8.59065 2.75684 -144.69061 979.32681
|
|
1685.0000 -154.69156 -147.02646 7.66510 2.63036 -146.71418 890.44933
|
|
1690.0000 -153.16043 -147.30637 5.85407 2.55805 -147.87121 855.35835
|
|
1695.0000 -152.04950 -143.96717 8.08232 2.68567 -145.82927 930.85529
|
|
1700.0000 -153.46594 -145.74982 7.71612 2.73035 -145.11438 992.11018
|
|
1705.0000 -152.33733 -144.62955 7.70777 2.69985 -145.60243 946.68782
|
|
1710.0000 -152.56698 -144.93717 7.62981 2.75297 -144.75248 967.04311
|
|
1715.0000 -152.54525 -143.74438 8.80087 2.78697 -144.20842 1010.23518
|
|
1720.0000 -154.14677 -144.83157 9.31520 2.77314 -144.42978 1005.49528
|
|
1725.0000 -152.33164 -144.35922 7.97243 2.73299 -145.07217 974.49957
|
|
1730.0000 -151.14319 -142.68310 8.46009 2.79933 -144.01071 1042.05227
|
|
1735.0000 -151.24666 -142.50414 8.74252 2.93093 -141.90512 1118.34851
|
|
1740.0000 -153.86121 -145.75582 8.10539 2.80480 -143.92324 1043.75887
|
|
1745.0000 -153.81081 -145.72132 8.08948 2.69198 -145.72836 973.58520
|
|
1750.0000 -153.79930 -146.43726 7.36205 2.63206 -146.68708 891.34726
|
|
FREEZING PROCESS: loop number 8 T-loop= 969.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 969.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.56546 -2.31329 -1.04116
|
|
force_rgl> df(natom) -1.80343 0.29232 0.85106
|
|
1755.0000 -153.63384 -144.28560 9.34824 2.74402 -144.89569 976.06887
|
|
1760.0000 -151.98255 -143.90381 8.07873 2.80928 -143.85146 1037.29167
|
|
1765.0000 -151.20504 -141.21271 9.99233 2.90610 -142.30232 1112.35036
|
|
1770.0000 -152.21683 -143.31856 8.89826 2.84012 -143.35815 1063.09316
|
|
1775.0000 -151.74610 -141.85256 9.89353 2.82363 -143.62200 1048.76092
|
|
1780.0000 -151.18031 -142.49558 8.68473 2.89818 -142.42915 1100.38683
|
|
1785.0000 -151.83293 -143.75157 8.08136 2.85111 -143.18225 1051.39945
|
|
1790.0000 -151.47020 -141.75527 9.71493 2.87206 -142.84710 1059.73218
|
|
1795.0000 -153.66670 -143.24482 10.42188 2.89588 -142.46585 1095.57280
|
|
1800.0000 -152.02729 -145.52910 6.49819 2.72503 -145.19951 953.06277
|
|
1805.0000 -152.29126 -143.95161 8.33965 2.75464 -144.72572 944.00828
|
|
1810.0000 -151.38889 -143.29357 8.09532 2.79340 -144.10556 972.08936
|
|
1815.0000 -152.50907 -145.35250 7.15657 2.78820 -144.18886 959.51818
|
|
1820.0000 -153.77413 -146.15233 7.62180 2.72926 -145.13177 976.18731
|
|
1825.0000 -151.02720 -144.00296 7.02424 2.73981 -144.96303 989.38284
|
|
1830.0000 -152.40866 -143.94796 8.46070 2.81040 -143.83363 985.41340
|
|
1835.0000 -153.25348 -144.92955 8.32393 2.72754 -145.15931 939.31981
|
|
1840.0000 -153.00757 -144.77496 8.23261 2.76708 -144.52666 979.60230
|
|
1845.0000 -152.20505 -143.32240 8.88265 2.82532 -143.59491 1038.54082
|
|
1850.0000 -150.04017 -142.29542 7.74475 2.84629 -143.25942 1044.12657
|
|
1855.0000 -152.46075 -142.32104 10.13971 2.93607 -141.82287 1110.49723
|
|
1860.0000 -153.97780 -146.34787 7.62992 2.73412 -145.05404 966.70336
|
|
1865.0000 -154.92216 -145.68220 9.23996 2.66293 -146.19308 947.77266
|
|
1870.0000 -152.87788 -145.46923 7.40865 2.68053 -145.91160 934.29742
|
|
1875.0000 -153.68002 -144.49053 9.18949 2.65921 -146.25266 944.12864
|
|
1880.0000 -151.28155 -144.01462 7.26693 2.77919 -144.33300 1020.64932
|
|
1885.0000 -153.74294 -144.71881 9.02413 2.77596 -144.38468 993.29894
|
|
1890.0000 -154.82670 -146.06338 8.76332 2.71489 -145.36179 952.24152
|
|
1895.0000 -151.91019 -144.02685 7.88334 2.64379 -146.49937 920.17098
|
|
1900.0000 -152.71984 -144.56718 8.15266 2.81014 -143.83772 1041.36604
|
|
1905.0000 -152.76790 -142.64171 10.12619 2.78596 -144.22458 995.73411
|
|
1910.0000 -152.53941 -144.91653 7.62288 2.81581 -143.74703 1044.50315
|
|
1915.0000 -153.75789 -146.45920 7.29869 2.71010 -145.43847 952.93502
|
|
1920.0000 -153.49491 -145.80294 7.69197 2.66437 -146.17014 907.95220
|
|
1925.0000 -153.81460 -146.18402 7.63058 2.68128 -145.89950 925.95276
|
|
1930.0000 -153.27423 -145.54287 7.73136 2.69959 -145.60655 935.05222
|
|
1935.0000 -150.69227 -143.38157 7.31070 2.82061 -143.67018 1038.93889
|
|
1940.0000 -153.67003 -145.08949 8.58054 2.75598 -144.70428 1026.08882
|
|
1945.0000 -151.48932 -144.49978 6.98954 2.72007 -145.27889 938.19246
|
|
1950.0000 -154.10236 -146.57342 7.52894 2.66493 -146.16111 914.15144
|
|
1955.0000 -153.21969 -145.87275 7.34693 2.69769 -145.63694 948.08175
|
|
1960.0000 -153.84471 -145.53976 8.30495 2.71252 -145.39976 936.70781
|
|
1965.0000 -152.56961 -144.35937 8.21024 2.77823 -144.34824 1029.84455
|
|
1970.0000 -152.87187 -145.72527 7.14660 2.72540 -145.19362 983.73171
|
|
1975.0000 -150.87468 -144.13516 6.73952 2.69479 -145.68341 921.18549
|
|
1980.0000 -151.96702 -143.77035 8.19666 2.78653 -144.21548 960.73120
|
|
1985.0000 -153.67190 -145.86237 7.80954 2.78405 -144.25526 995.12970
|
|
1990.0000 -155.50032 -148.13713 7.36319 2.64695 -146.44874 929.85433
|
|
1995.0000 -152.73408 -144.84309 7.89099 2.61957 -146.88685 901.96423
|
|
2000.0000 -153.77682 -146.78099 6.99584 2.68672 -145.81246 953.70657
|
|
FREEZING PROCESS: loop number 9 T-loop= 944.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 944.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 6.21477 -0.55084 2.79702
|
|
force_rgl> df(natom) 0.36830 0.24687 1.83133
|
|
2005.0000 -155.17143 -147.79593 7.37550 2.63007 -146.71887 893.60720
|
|
2010.0000 -153.37625 -145.70759 7.66867 2.60342 -147.14527 895.84149
|
|
2015.0000 -153.94270 -146.20877 7.73393 2.65608 -146.30267 923.11938
|
|
2020.0000 -153.69314 -144.84788 8.84527 2.80094 -143.98502 1006.87520
|
|
2025.0000 -153.25599 -145.60534 7.65065 2.72758 -145.15875 938.18213
|
|
2030.0000 -155.42846 -147.64425 7.78421 2.65246 -146.36071 921.10232
|
|
2035.0000 -154.77490 -147.85906 6.91584 2.58338 -147.46590 864.96741
|
|
2040.0000 -155.22614 -147.50527 7.72086 2.53994 -148.16103 862.00239
|
|
2045.0000 -153.82985 -145.05459 8.77526 2.66021 -146.23664 917.39403
|
|
2050.0000 -152.97080 -144.33599 8.63481 2.81717 -143.72533 1025.51253
|
|
2055.0000 -152.99503 -144.44991 8.54512 2.77483 -144.40274 1022.98984
|
|
2060.0000 -152.62247 -143.25485 9.36762 2.82694 -143.56900 1048.29122
|
|
2065.0000 -152.96744 -145.67884 7.28860 2.74748 -144.84030 972.53517
|
|
2070.0000 -153.84130 -144.75228 9.08902 2.68914 -145.77371 934.16444
|
|
2075.0000 -152.34534 -143.38200 8.96334 2.82112 -143.66200 1043.65223
|
|
2080.0000 -153.37309 -144.54207 8.83103 2.88013 -142.71787 1088.36245
|
|
2085.0000 -150.93092 -143.27428 7.65663 2.81461 -143.76623 1012.16336
|
|
2090.0000 -152.40419 -144.43879 7.96540 2.86077 -143.02768 1066.24266
|
|
2095.0000 -152.85548 -144.88409 7.97138 2.76492 -144.56131 990.26062
|
|
2100.0000 -154.57109 -146.48354 8.08754 2.73684 -145.01053 996.74657
|
|
2105.0000 -155.39675 -146.90985 8.48690 2.59572 -147.26845 892.05366
|
|
2110.0000 -154.47082 -146.89412 7.57670 2.67155 -146.05526 921.14666
|
|
2115.0000 -155.46856 -148.40999 7.05857 2.58256 -147.47901 900.13994
|
|
2120.0000 -154.13783 -146.90378 7.23405 2.58454 -147.44735 896.30418
|
|
2125.0000 -153.66686 -145.79253 7.87433 2.66629 -146.13934 941.40025
|
|
2130.0000 -154.58018 -146.45111 8.12907 2.70941 -145.44939 952.70090
|
|
2135.0000 -152.30866 -143.28195 9.02671 2.75873 -144.66026 964.85082
|
|
2140.0000 -152.92131 -144.62178 8.29953 2.83938 -143.36988 1052.06613
|
|
2145.0000 -153.72206 -146.62347 7.09859 2.73047 -145.11243 978.85537
|
|
2150.0000 -152.52551 -145.16621 7.35930 2.69912 -145.61411 960.31633
|
|
2155.0000 -152.15791 -144.64617 7.51173 2.73396 -145.05669 976.16963
|
|
2160.0000 -151.47702 -143.16796 8.30906 2.81127 -143.81968 994.63555
|
|
2165.0000 -152.77198 -144.76289 8.00909 2.77277 -144.43562 969.00684
|
|
2170.0000 -152.60212 -144.54953 8.05260 2.80010 -143.99845 1006.73810
|
|
2175.0000 -151.39360 -143.24088 8.15272 2.82527 -143.59566 1048.30879
|
|
2180.0000 -152.67028 -144.06238 8.60790 2.79170 -144.13284 1013.30520
|
|
2185.0000 -153.19468 -145.25650 7.93818 2.75662 -144.69402 955.74690
|
|
2190.0000 -154.95183 -146.73321 8.21863 2.67669 -145.97300 935.27049
|
|
2195.0000 -153.65718 -144.72791 8.92928 2.68146 -145.89658 928.59515
|
|
2200.0000 -153.72629 -146.81559 6.91071 2.69739 -145.64174 939.59753
|
|
2205.0000 -154.59630 -147.19319 7.40311 2.58170 -147.49275 866.43690
|
|
2210.0000 -152.44894 -143.64091 8.80803 2.76605 -144.54319 987.60446
|
|
2215.0000 -152.85471 -146.33112 6.52359 2.70406 -145.53499 932.47224
|
|
2220.0000 -153.14009 -145.39583 7.74426 2.68696 -145.80863 934.27236
|
|
2225.0000 -153.03256 -144.28234 8.75021 2.77468 -144.40518 1017.58579
|
|
2230.0000 -153.48559 -146.50475 6.98083 2.74071 -144.94864 984.05968
|
|
2235.0000 -153.69490 -145.69039 8.00451 2.66401 -146.17583 936.32448
|
|
2240.0000 -155.07684 -146.15192 8.92492 2.68396 -145.85668 961.86313
|
|
2245.0000 -153.16718 -145.53858 7.62860 2.73243 -145.08105 973.21993
|
|
2250.0000 -153.77284 -147.26850 6.50434 2.60574 -147.10820 907.52354
|
|
FREEZING PROCESS: loop number 10 T-loop= 919.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 919.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -8.04721 0.91551 -0.57231
|
|
force_rgl> df(natom) -0.89560 0.41733 -3.87993
|
|
2255.0000 -154.92769 -146.49993 8.42776 2.66356 -146.18305 925.44024
|
|
2260.0000 -154.54099 -147.65325 6.88774 2.61262 -146.99801 919.20762
|
|
2265.0000 -153.52271 -145.85100 7.67170 2.62386 -146.81818 902.02854
|
|
2270.0000 -152.70488 -144.76193 7.94295 2.71371 -145.38060 943.42642
|
|
2275.0000 -153.47496 -145.81136 7.66360 2.74037 -144.95405 970.79596
|
|
2280.0000 -154.15910 -146.62397 7.53513 2.71522 -145.35641 985.58014
|
|
2285.0000 -153.71852 -145.90748 7.81104 2.62836 -146.74632 926.20186
|
|
2290.0000 -151.69489 -144.57161 7.12329 2.71991 -145.28141 959.09465
|
|
2295.0000 -152.83956 -145.93687 6.90269 2.70905 -145.45521 954.46384
|
|
2300.0000 -152.72554 -145.58714 7.13840 2.74362 -144.90209 967.45966
|
|
2305.0000 -151.79791 -144.18134 7.61657 2.73957 -144.96689 986.87847
|
|
2310.0000 -151.76375 -144.93531 6.82844 2.77069 -144.46896 995.86999
|
|
2315.0000 -154.49580 -146.24062 8.25517 2.70334 -145.54649 941.37099
|
|
2320.0000 -153.15502 -145.05485 8.10017 2.71017 -145.43729 942.73503
|
|
2325.0000 -154.03966 -147.06146 6.97820 2.67013 -146.07790 953.84158
|
|
2330.0000 -154.84243 -147.26030 7.58213 2.63358 -146.66277 893.14443
|
|
2335.0000 -154.19227 -147.10759 7.08468 2.65558 -146.31071 885.99233
|
|
2340.0000 -155.69382 -147.97174 7.72207 2.57078 -147.66746 824.21259
|
|
2345.0000 -154.08906 -147.58566 6.50339 2.58549 -147.43215 890.89999
|
|
2350.0000 -153.84636 -145.80021 8.04615 2.65774 -146.27618 901.18727
|
|
2355.0000 -154.09834 -145.54549 8.55285 2.67323 -146.02832 920.97657
|
|
2360.0000 -153.99086 -145.42992 8.56094 2.67537 -145.99414 953.71448
|
|
2365.0000 -152.50472 -143.72550 8.77922 2.73609 -145.02262 952.41396
|
|
2370.0000 -154.19665 -146.28964 7.90701 2.76379 -144.57942 991.72531
|
|
2375.0000 -154.60914 -148.30885 6.30029 2.54549 -148.07223 825.54366
|
|
2380.0000 -154.60039 -146.42848 8.17192 2.61285 -146.99445 893.01696
|
|
2385.0000 -153.19463 -146.36174 6.83288 2.62121 -146.86067 902.58284
|
|
2390.0000 -154.33612 -146.11326 8.22286 2.61058 -147.03071 919.91720
|
|
2395.0000 -153.35398 -143.53408 9.81990 2.72638 -145.17791 946.56224
|
|
2400.0000 -153.92777 -146.58345 7.34432 2.74140 -144.93758 959.17062
|
|
2405.0000 -154.35941 -146.56752 7.79189 2.63901 -146.57581 884.66988
|
|
2410.0000 -154.57464 -146.71210 7.86254 2.61284 -146.99449 867.49248
|
|
2415.0000 -154.11222 -146.87057 7.24165 2.62939 -146.72979 916.07771
|
|
2420.0000 -153.11467 -145.78724 7.32743 2.71499 -145.36010 948.56292
|
|
2425.0000 -153.41012 -146.14363 7.26649 2.67009 -146.07854 896.95395
|
|
2430.0000 -153.41140 -146.75888 6.65253 2.63131 -146.69901 878.52870
|
|
2435.0000 -154.16756 -145.65982 8.50774 2.68549 -145.83220 945.52404
|
|
2440.0000 -153.93033 -146.44297 7.48737 2.66109 -146.22257 904.93400
|
|
2445.0000 -154.78952 -147.10212 7.68741 2.61472 -146.96445 877.35869
|
|
2450.0000 -155.02081 -148.63749 6.38333 2.52700 -148.36794 820.36268
|
|
2455.0000 -154.97893 -147.46419 7.51474 2.53700 -148.20799 852.37439
|
|
2460.0000 -154.79178 -147.45862 7.33316 2.61471 -146.96468 885.90772
|
|
2465.0000 -153.75757 -147.02154 6.73603 2.57636 -147.57826 847.92137
|
|
2470.0000 -155.22749 -147.69802 7.52947 2.57687 -147.57001 851.94028
|
|
2475.0000 -154.41083 -146.83032 7.58051 2.57811 -147.55026 879.50770
|
|
2480.0000 -154.19682 -147.00045 7.19638 2.62846 -146.74463 926.90846
|
|
2485.0000 -156.01674 -148.59219 7.42455 2.60806 -147.07101 885.67977
|
|
2490.0000 -153.10821 -144.87890 8.22931 2.62003 -146.87949 919.58448
|
|
2495.0000 -153.19120 -144.49999 8.69121 2.75647 -144.69651 981.06218
|
|
2500.0000 -151.97924 -144.15948 7.81976 2.75331 -144.74708 971.86578
|
|
FREEZING PROCESS: loop number 11 T-loop= 894.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 894.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.57125 0.05226 1.95423
|
|
force_rgl> df(natom) 2.09755 3.15466 0.74951
|
|
2505.0000 -153.78615 -145.62696 8.15919 2.67623 -145.98027 907.38487
|
|
2510.0000 -155.50497 -148.20653 7.29844 2.66818 -146.10905 916.08730
|
|
2515.0000 -155.98204 -148.05758 7.92446 2.53078 -148.30745 861.65911
|
|
2520.0000 -156.18202 -149.03728 7.14474 2.51639 -148.53779 811.72894
|
|
2525.0000 -154.65981 -147.38049 7.27932 2.59556 -147.27108 867.17048
|
|
2530.0000 -154.90207 -148.66567 6.23639 2.55358 -147.94272 833.08298
|
|
2535.0000 -155.41854 -148.86811 6.55043 2.49279 -148.91533 803.57172
|
|
2540.0000 -155.75589 -150.22832 5.52757 2.49887 -148.81810 826.66402
|
|
2545.0000 -155.38529 -149.69682 5.68847 2.41817 -150.10934 778.53301
|
|
2550.0000 -156.37509 -149.30459 7.07050 2.42663 -149.97386 741.97108
|
|
2555.0000 -155.96115 -149.03546 6.92569 2.50423 -148.73232 806.33095
|
|
2560.0000 -154.69664 -148.03980 6.65684 2.52429 -148.41130 820.80466
|
|
2565.0000 -154.64334 -147.43797 7.20537 2.59956 -147.20696 873.25131
|
|
2570.0000 -153.62081 -146.77993 6.84088 2.59624 -147.26010 889.82219
|
|
2575.0000 -153.47097 -145.24670 8.22426 2.70822 -145.46853 948.04661
|
|
2580.0000 -152.35694 -144.92175 7.43519 2.72762 -145.15810 978.51579
|
|
2585.0000 -154.55657 -146.73551 7.82106 2.65040 -146.39359 925.29594
|
|
2590.0000 -155.40321 -147.60256 7.80064 2.64332 -146.50683 911.43873
|
|
2595.0000 -152.64625 -145.87546 6.77079 2.62348 -146.82430 916.10027
|
|
2600.0000 -154.20313 -146.41714 7.78599 2.65205 -146.36720 956.95943
|
|
2605.0000 -153.34178 -146.49831 6.84347 2.61478 -146.96345 899.34938
|
|
2610.0000 -154.65304 -146.94081 7.71224 2.55445 -147.92883 863.82844
|
|
2615.0000 -155.54814 -147.90762 7.64052 2.57264 -147.63770 871.00833
|
|
2620.0000 -154.47724 -146.15090 8.32634 2.60141 -147.17744 857.91754
|
|
2625.0000 -153.14701 -145.62461 7.52240 2.64751 -146.43986 903.78785
|
|
2630.0000 -153.50863 -146.12473 7.38390 2.71005 -145.43921 969.25817
|
|
2635.0000 -154.93956 -146.31953 8.62002 2.65862 -146.26207 888.61526
|
|
2640.0000 -152.07525 -145.14307 6.93218 2.69329 -145.70731 933.27317
|
|
2645.0000 -153.68143 -144.82703 8.85440 2.69934 -145.61055 990.29384
|
|
2650.0000 -153.65852 -146.02342 7.63509 2.65441 -146.32946 936.91616
|
|
2655.0000 -153.40367 -146.18224 7.22144 2.70004 -145.59942 924.13632
|
|
2660.0000 -153.46873 -144.99780 8.47093 2.70221 -145.56460 980.56735
|
|
2665.0000 -153.53316 -146.50366 7.02949 2.70903 -145.45555 959.92507
|
|
2670.0000 -155.38129 -148.66526 6.71603 2.57865 -147.54166 864.36748
|
|
2675.0000 -154.23667 -146.74656 7.49011 2.54411 -148.09430 820.90488
|
|
2680.0000 -154.56305 -147.20169 7.36136 2.66172 -146.21241 922.94546
|
|
2685.0000 -153.02395 -144.85275 8.17120 2.61236 -147.00227 921.82001
|
|
2690.0000 -152.55678 -144.56204 7.99474 2.74499 -144.88014 992.86517
|
|
2695.0000 -152.09267 -144.69834 7.39433 2.75899 -144.65613 987.07991
|
|
2700.0000 -153.33030 -146.07237 7.25793 2.77996 -144.32067 989.71814
|
|
2705.0000 -153.72359 -145.77374 7.94985 2.65519 -146.31689 919.36812
|
|
2710.0000 -155.35710 -147.82275 7.53435 2.62132 -146.85882 861.71194
|
|
2715.0000 -154.81185 -146.36843 8.44341 2.59244 -147.32096 871.22112
|
|
2720.0000 -154.39738 -147.19160 7.20579 2.61980 -146.88325 913.99165
|
|
2725.0000 -154.81425 -146.10184 8.71241 2.66059 -146.23055 934.56002
|
|
2730.0000 -153.05316 -144.45981 8.59335 2.76709 -144.52664 976.73363
|
|
2735.0000 -154.42003 -146.74526 7.67476 2.73108 -145.10272 967.81245
|
|
2740.0000 -155.83948 -148.41668 7.42281 2.50745 -148.68083 831.19676
|
|
2745.0000 -154.97373 -146.97271 8.00101 2.56438 -147.76985 851.68094
|
|
2750.0000 -155.74911 -147.89928 7.84983 2.58804 -147.39128 879.59272
|
|
FREEZING PROCESS: loop number 12 T-loop= 869.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 869.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.31972 1.02253 0.78259
|
|
force_rgl> df(natom) 0.75430 1.94363 -2.48798
|
|
2755.0000 -154.53484 -148.38314 6.15171 2.56181 -147.81106 845.58310
|
|
2760.0000 -154.44876 -147.42488 7.02388 2.55448 -147.92826 813.20222
|
|
2765.0000 -154.97136 -148.28890 6.68246 2.60172 -147.17245 886.26372
|
|
2770.0000 -153.29128 -147.12148 6.16980 2.52547 -148.39244 813.40140
|
|
2775.0000 -155.06889 -147.12601 7.94288 2.60770 -147.07677 867.05506
|
|
2780.0000 -154.71285 -148.17301 6.53984 2.58113 -147.50195 889.60341
|
|
2785.0000 -154.14026 -145.71595 8.42431 2.58486 -147.44223 857.53676
|
|
2790.0000 -153.84711 -147.58419 6.26293 2.64149 -146.53615 885.09457
|
|
2795.0000 -153.94174 -146.00239 7.93935 2.62508 -146.79877 895.40538
|
|
2800.0000 -155.03622 -147.78272 7.25349 2.63403 -146.65547 906.44707
|
|
2805.0000 -155.65179 -147.85148 7.80031 2.56023 -147.83640 830.57571
|
|
2810.0000 -154.73531 -149.44254 5.29277 2.54406 -148.09507 880.99390
|
|
2815.0000 -155.11621 -148.62918 6.48702 2.48364 -149.06172 827.71446
|
|
2820.0000 -152.99186 -144.51794 8.47392 2.59504 -147.27936 867.42369
|
|
2825.0000 -152.93511 -145.98478 6.95033 2.73157 -145.09484 931.40455
|
|
2830.0000 -154.77578 -146.77477 8.00101 2.65015 -146.39753 902.42566
|
|
2835.0000 -154.66253 -147.36645 7.29608 2.63769 -146.59698 942.58000
|
|
2840.0000 -155.54555 -148.28858 7.25696 2.50753 -148.67953 838.16758
|
|
2845.0000 -154.15223 -146.72945 7.42278 2.58488 -147.44196 898.16164
|
|
2850.0000 -155.13647 -146.58618 8.55030 2.63722 -146.60454 938.90016
|
|
2855.0000 -155.36170 -147.77823 7.58347 2.64724 -146.44422 922.36266
|
|
2860.0000 -154.08050 -147.47430 6.60621 2.61045 -147.03288 884.29334
|
|
2865.0000 -154.48909 -148.37893 6.11015 2.55250 -147.95996 858.42471
|
|
2870.0000 -156.66804 -149.83661 6.83143 2.46128 -149.41948 762.84166
|
|
2875.0000 -154.95895 -147.38728 7.57167 2.50847 -148.66440 797.71148
|
|
2880.0000 -155.78361 -148.54333 7.24027 2.56599 -147.74423 855.74604
|
|
2885.0000 -156.14565 -149.81250 6.33315 2.46247 -149.40055 799.70455
|
|
2890.0000 -155.71670 -149.10928 6.60742 2.43195 -149.88878 771.85457
|
|
2895.0000 -153.94694 -146.04306 7.90388 2.60947 -147.04846 908.36418
|
|
2900.0000 -153.85537 -145.57472 8.28065 2.69088 -145.74593 937.40905
|
|
2905.0000 -153.97910 -144.69412 9.28498 2.70392 -145.53723 940.55102
|
|
2910.0000 -154.81217 -147.22323 7.58894 2.70979 -145.44333 926.35768
|
|
2915.0000 -154.87939 -147.42610 7.45328 2.60453 -147.12757 851.95836
|
|
2920.0000 -155.78947 -149.02732 6.76215 2.50484 -148.72254 856.67777
|
|
2925.0000 -153.00232 -146.27536 6.72696 2.60854 -147.06331 884.03498
|
|
2930.0000 -154.42762 -147.48144 6.94618 2.61591 -146.94539 891.13195
|
|
2935.0000 -154.95638 -147.63465 7.32173 2.57816 -147.54946 867.27962
|
|
2940.0000 -154.38731 -146.88373 7.50358 2.61789 -146.91373 903.99692
|
|
2945.0000 -153.90280 -147.57540 6.32740 2.60890 -147.05768 877.76885
|
|
2950.0000 -155.39621 -147.68487 7.71133 2.58793 -147.39310 891.17473
|
|
2955.0000 -155.56432 -148.69927 6.86505 2.53325 -148.26794 859.87782
|
|
2960.0000 -153.52649 -146.80953 6.71696 2.58859 -147.38261 867.74174
|
|
2965.0000 -155.17075 -147.78064 7.39011 2.53836 -148.18627 829.82949
|
|
2970.0000 -154.41835 -147.55589 6.86247 2.56157 -147.81495 860.10302
|
|
2975.0000 -154.61178 -146.75377 7.85801 2.59276 -147.31577 896.32812
|
|
2980.0000 -154.68508 -146.34067 8.34440 2.64616 -146.46137 871.30241
|
|
2985.0000 -154.68479 -147.79088 6.89391 2.59118 -147.34120 873.04289
|
|
2990.0000 -155.12274 -148.12949 6.99325 2.57006 -147.67909 851.82919
|
|
2995.0000 -153.92031 -146.41194 7.50837 2.59288 -147.31396 868.91390
|
|
3000.0000 -155.13711 -147.64012 7.49699 2.59653 -147.25549 899.94300
|
|
FREEZING PROCESS: loop number 13 T-loop= 844.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 844.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.80861 -0.60080 1.57746
|
|
force_rgl> df(natom) 2.74669 -2.45159 0.72255
|
|
3005.0000 -153.79420 -147.30375 6.49046 2.52287 -148.43404 827.56858
|
|
3010.0000 -154.29824 -146.66241 7.63583 2.63752 -146.59976 910.66519
|
|
3015.0000 -154.42157 -146.17781 8.24376 2.63610 -146.62246 894.80057
|
|
3020.0000 -152.91190 -146.47817 6.43373 2.66495 -146.16085 931.62141
|
|
3025.0000 -154.28526 -147.66181 6.62346 2.63800 -146.59195 904.52791
|
|
3030.0000 -155.59095 -147.88024 7.71071 2.55398 -147.93639 864.39026
|
|
3035.0000 -155.54480 -148.81266 6.73214 2.49581 -148.86699 832.03371
|
|
3040.0000 -155.34168 -148.59973 6.74194 2.51406 -148.57504 847.48316
|
|
3045.0000 -153.68852 -146.22259 7.46593 2.62054 -146.87135 891.13842
|
|
3050.0000 -153.69932 -146.32171 7.37762 2.67321 -146.02860 920.52403
|
|
3055.0000 -154.54352 -148.93733 5.60618 2.58061 -147.51028 862.84482
|
|
3060.0000 -154.62682 -148.24218 6.38464 2.52289 -148.43376 809.65152
|
|
3065.0000 -154.64444 -148.80211 5.84233 2.50163 -148.77388 832.55927
|
|
3070.0000 -154.62144 -147.46742 7.15402 2.58181 -147.49111 869.23929
|
|
3075.0000 -155.74452 -149.43935 6.30517 2.52514 -148.39783 845.20395
|
|
3080.0000 -155.85673 -150.38958 5.46715 2.43411 -149.85430 766.75718
|
|
3085.0000 -153.99605 -146.89672 7.09933 2.51053 -148.63154 819.76676
|
|
3090.0000 -154.00945 -146.27254 7.73691 2.57912 -147.53407 868.85071
|
|
3095.0000 -155.06874 -147.53700 7.53174 2.64911 -146.41428 943.52431
|
|
3100.0000 -154.30777 -147.40908 6.89869 2.58318 -147.46919 844.65214
|
|
3105.0000 -153.01822 -144.62117 8.39705 2.67204 -146.04731 937.24978
|
|
3110.0000 -153.15763 -145.62557 7.53205 2.74168 -144.93316 974.71430
|
|
3115.0000 -154.77322 -146.70622 8.06701 2.67650 -145.97595 954.53315
|
|
3120.0000 -154.80854 -148.64706 6.16149 2.55323 -147.94839 851.46393
|
|
3125.0000 -154.96809 -148.51126 6.45683 2.52132 -148.45891 832.53944
|
|
3130.0000 -155.03908 -146.99388 8.04520 2.53385 -148.25846 836.44748
|
|
3135.0000 -154.29242 -147.44044 6.85197 2.64514 -146.47779 886.77066
|
|
3140.0000 -153.33174 -146.40165 6.93009 2.61648 -146.93633 873.43654
|
|
3145.0000 -154.54638 -146.51398 8.03240 2.62123 -146.86028 901.25547
|
|
3150.0000 -154.59204 -147.02570 7.56635 2.61618 -146.94115 883.22320
|
|
3155.0000 -155.63436 -148.73170 6.90266 2.53710 -148.20635 843.30338
|
|
3160.0000 -155.62382 -148.33109 7.29273 2.49653 -148.85547 820.73595
|
|
3165.0000 -155.07888 -148.08587 6.99301 2.52137 -148.45801 815.60890
|
|
3170.0000 -153.34737 -146.63831 6.70906 2.54596 -148.06472 827.04542
|
|
3175.0000 -153.98699 -146.95114 7.03586 2.66970 -146.08481 917.10605
|
|
3180.0000 -153.56843 -146.57466 6.99376 2.60025 -147.19608 870.58268
|
|
3185.0000 -154.76865 -147.98461 6.78403 2.60174 -147.17216 878.23017
|
|
3190.0000 -154.84428 -148.12608 6.71820 2.50773 -148.67625 791.51679
|
|
3195.0000 -154.28679 -147.90261 6.38418 2.58297 -147.47244 856.58348
|
|
3200.0000 -154.55602 -147.82374 6.73228 2.58397 -147.45641 890.52875
|
|
3205.0000 -155.96650 -150.12618 5.84032 2.49317 -148.90923 822.66084
|
|
3210.0000 -155.89554 -148.86095 7.03459 2.45505 -149.51925 801.07231
|
|
3215.0000 -155.75589 -148.73442 7.02147 2.48416 -149.05349 801.01651
|
|
3220.0000 -155.12514 -149.11289 6.01226 2.49760 -148.83840 807.79100
|
|
3225.0000 -155.22840 -148.74877 6.47963 2.48692 -149.00929 816.23466
|
|
3230.0000 -155.34736 -147.93726 7.41010 2.51996 -148.48061 827.90763
|
|
3235.0000 -153.26853 -146.88712 6.38141 2.56318 -147.78907 875.87034
|
|
3240.0000 -154.54287 -148.37465 6.16822 2.52072 -148.46849 801.04842
|
|
3245.0000 -155.58890 -147.55042 8.03848 2.57027 -147.67572 821.71530
|
|
3250.0000 -154.53219 -148.67990 5.85229 2.57533 -147.59478 880.43846
|
|
FREEZING PROCESS: loop number 14 T-loop= 819.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 819.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.65159 4.55793 -3.65819
|
|
force_rgl> df(natom) -1.92112 4.44445 -2.58544
|
|
3255.0000 -155.29615 -147.67282 7.62333 2.50448 -148.72837 810.02161
|
|
3260.0000 -155.38178 -149.05588 6.32589 2.50186 -148.77028 810.93084
|
|
3265.0000 -154.72656 -148.47886 6.24770 2.49463 -148.88585 810.15876
|
|
3270.0000 -154.61258 -147.17541 7.43717 2.55581 -147.90708 830.45446
|
|
3275.0000 -153.83062 -146.06042 7.77020 2.55310 -147.95039 844.82251
|
|
3280.0000 -154.13385 -147.12176 7.01209 2.63994 -146.56100 877.80478
|
|
3285.0000 -154.49240 -147.43586 7.05654 2.55286 -147.95430 847.89624
|
|
3290.0000 -154.95741 -148.95422 6.00319 2.50454 -148.72737 772.19154
|
|
3295.0000 -154.90728 -147.61906 7.28822 2.52023 -148.47639 796.11448
|
|
3300.0000 -154.75316 -147.71483 7.03833 2.55151 -147.97584 856.01107
|
|
3305.0000 -154.63118 -148.28796 6.34322 2.51086 -148.62631 825.75221
|
|
3310.0000 -154.34488 -147.50674 6.83814 2.59834 -147.22652 882.37497
|
|
3315.0000 -153.46424 -147.26493 6.19931 2.59125 -147.34003 841.15495
|
|
3320.0000 -153.28306 -146.81685 6.46621 2.55532 -147.91489 846.99643
|
|
3325.0000 -156.19740 -149.82500 6.37240 2.48612 -149.02213 791.99523
|
|
3330.0000 -155.48917 -148.56130 6.92788 2.47265 -149.23762 771.63085
|
|
3335.0000 -154.81375 -149.30174 5.51201 2.48167 -149.09320 798.84726
|
|
3340.0000 -155.35494 -148.55104 6.80390 2.50674 -148.69223 822.28038
|
|
3345.0000 -156.05227 -147.85223 8.20003 2.52234 -148.44254 832.98946
|
|
3350.0000 -154.25754 -147.67616 6.58138 2.58919 -147.37293 896.49461
|
|
3355.0000 -154.96742 -149.11645 5.85097 2.54589 -148.06581 844.12313
|
|
3360.0000 -154.85266 -147.50155 7.35111 2.57009 -147.67861 831.40753
|
|
3365.0000 -154.08440 -146.67908 7.40532 2.56646 -147.73658 853.71842
|
|
3370.0000 -155.82669 -148.94077 6.88592 2.55705 -147.88717 834.80609
|
|
3375.0000 -155.59277 -148.03091 7.56186 2.52365 -148.42160 831.52310
|
|
3380.0000 -154.61243 -147.91420 6.69822 2.58068 -147.50914 899.52128
|
|
3385.0000 -154.62335 -147.36643 7.25692 2.60341 -147.14547 900.73259
|
|
3390.0000 -154.41155 -147.80995 6.60160 2.54471 -148.08463 862.21758
|
|
3395.0000 -155.64124 -148.37129 7.26995 2.55765 -147.87755 818.14730
|
|
3400.0000 -155.48958 -149.14219 6.34739 2.48530 -149.03521 810.23936
|
|
3405.0000 -155.61678 -149.90889 5.70790 2.48420 -149.05278 775.11296
|
|
3410.0000 -155.88595 -148.48653 7.39942 2.50388 -148.73800 818.03939
|
|
3415.0000 -154.85579 -146.82184 8.03395 2.59805 -147.23118 875.05289
|
|
3420.0000 -154.77773 -147.50626 7.27147 2.60494 -147.12093 863.85658
|
|
3425.0000 -156.38389 -150.07195 6.31194 2.48139 -149.09768 795.16261
|
|
3430.0000 -156.79280 -150.22304 6.56976 2.38327 -150.66764 757.73238
|
|
3435.0000 -156.22931 -147.89203 8.33728 2.49410 -148.89437 815.43837
|
|
3440.0000 -154.63661 -147.92073 6.71588 2.54766 -148.03744 855.49023
|
|
3445.0000 -154.83936 -148.24179 6.59757 2.51680 -148.53114 791.76938
|
|
3450.0000 -155.60944 -148.13482 7.47462 2.51525 -148.55600 821.59684
|
|
3455.0000 -155.86218 -149.01673 6.84545 2.53526 -148.23577 835.86911
|
|
3460.0000 -154.32059 -147.54425 6.77634 2.51175 -148.61203 801.46715
|
|
3465.0000 -155.40780 -148.85667 6.55114 2.54632 -148.05890 846.98732
|
|
3470.0000 -154.40223 -147.91446 6.48777 2.55772 -147.87648 876.11511
|
|
3475.0000 -155.31992 -148.38848 6.93143 2.51119 -148.62103 842.75975
|
|
3480.0000 -155.34823 -147.79361 7.55461 2.52083 -148.46675 799.48631
|
|
3485.0000 -155.31932 -148.03391 7.28541 2.50865 -148.66154 833.49362
|
|
3490.0000 -154.19665 -146.77890 7.41776 2.57290 -147.63360 851.93211
|
|
3495.0000 -154.87206 -148.57082 6.30125 2.55926 -147.85178 829.46924
|
|
3500.0000 -154.68734 -148.30903 6.37832 2.52862 -148.34203 828.87829
|
|
FREEZING PROCESS: loop number 15 T-loop= 794.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 794.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 6.84771 5.15718 -0.96397
|
|
force_rgl> df(natom) 1.27875 0.99877 -0.07880
|
|
3505.0000 -156.37466 -150.48915 5.88551 2.44228 -149.72354 780.05988
|
|
3510.0000 -156.62993 -151.23040 5.39953 2.35161 -151.17422 727.20579
|
|
3515.0000 -156.74480 -150.60813 6.13668 2.36815 -150.90958 715.63837
|
|
3520.0000 -155.92868 -149.67626 6.25243 2.44422 -149.69250 781.56767
|
|
3525.0000 -156.51173 -149.42135 7.09039 2.45473 -149.52431 774.11399
|
|
3530.0000 -155.61630 -149.13737 6.47892 2.44031 -149.75497 767.15428
|
|
3535.0000 -154.54031 -148.55874 5.98157 2.48829 -148.98737 803.52148
|
|
3540.0000 -156.17184 -149.21172 6.96012 2.49560 -148.87034 799.90312
|
|
3545.0000 -155.62112 -150.05164 5.56948 2.39863 -150.42188 747.02458
|
|
3550.0000 -156.39967 -150.44897 5.95070 2.46908 -149.29474 780.19570
|
|
3555.0000 -156.78417 -148.52975 8.25443 2.46514 -149.35775 797.25189
|
|
3560.0000 -155.27807 -148.45093 6.82715 2.50776 -148.67577 835.03872
|
|
3565.0000 -154.77610 -147.36779 7.40831 2.53309 -148.27051 836.34593
|
|
3570.0000 -154.40755 -147.17097 7.23658 2.55775 -147.87600 829.48345
|
|
3575.0000 -155.66082 -148.97099 6.68983 2.55009 -147.99860 854.78851
|
|
3580.0000 -155.64075 -149.62023 6.02052 2.51947 -148.48844 818.33634
|
|
3585.0000 -156.56472 -149.63420 6.93052 2.44741 -149.64143 766.97720
|
|
3590.0000 -154.97696 -149.21427 5.76269 2.44339 -149.70578 739.01670
|
|
3595.0000 -155.38162 -148.35049 7.03113 2.51778 -148.51557 836.42807
|
|
3600.0000 -156.38111 -150.31706 6.06405 2.43811 -149.79028 758.19684
|
|
3605.0000 -155.83665 -149.89657 5.94009 2.44137 -149.73802 762.71564
|
|
3610.0000 -155.76629 -149.15166 6.61463 2.48734 -149.00254 789.41049
|
|
3615.0000 -155.02787 -148.32593 6.70194 2.48352 -149.06369 814.33094
|
|
3620.0000 -154.55725 -147.30690 7.25035 2.57560 -147.59047 878.94778
|
|
3625.0000 -155.02745 -147.75500 7.27245 2.57444 -147.60900 857.74891
|
|
3630.0000 -154.50952 -147.77185 6.73767 2.56442 -147.76935 849.98333
|
|
3635.0000 -155.99413 -149.82884 6.16529 2.51455 -148.56718 829.47587
|
|
3640.0000 -155.78111 -150.32787 5.45324 2.38097 -150.70444 705.55860
|
|
3645.0000 -154.87563 -146.85831 8.01731 2.48641 -149.01744 801.10130
|
|
3650.0000 -155.45702 -149.09140 6.36561 2.50585 -148.70636 821.70293
|
|
3655.0000 -153.35786 -146.33665 7.02121 2.56712 -147.72601 859.64106
|
|
3660.0000 -154.64920 -148.14218 6.50702 2.60999 -147.04011 888.42417
|
|
3665.0000 -155.10076 -147.83328 7.26748 2.55209 -147.96659 847.97206
|
|
3670.0000 -154.24593 -147.75753 6.48840 2.56534 -147.75452 859.07644
|
|
3675.0000 -154.74627 -146.43972 8.30655 2.63964 -146.56584 888.14410
|
|
3680.0000 -156.50791 -150.91204 5.59586 2.50585 -148.70633 833.20833
|
|
3685.0000 -156.50430 -150.76371 5.74059 2.38663 -150.61387 734.56401
|
|
3690.0000 -156.88153 -149.50033 7.38120 2.41711 -150.12624 775.24544
|
|
3695.0000 -155.09791 -148.54565 6.55225 2.47048 -149.27226 799.57594
|
|
3700.0000 -156.66031 -150.23038 6.42993 2.46089 -149.42583 775.38991
|
|
3705.0000 -155.41180 -148.69442 6.71738 2.48562 -149.03004 768.47523
|
|
3710.0000 -154.81533 -148.49695 6.31838 2.50654 -148.69529 763.80525
|
|
3715.0000 -154.90338 -148.00418 6.89920 2.50393 -148.73706 782.33782
|
|
3720.0000 -155.60059 -149.53190 6.06869 2.53184 -148.29054 826.85511
|
|
3725.0000 -155.48351 -149.82440 5.65911 2.43523 -149.83633 746.39357
|
|
3730.0000 -155.62421 -148.85919 6.76502 2.45115 -149.58152 785.00018
|
|
3735.0000 -155.30230 -148.44208 6.86022 2.51876 -148.49980 824.69099
|
|
3740.0000 -156.07993 -149.22929 6.85064 2.44947 -149.60850 796.56035
|
|
3745.0000 -155.65392 -149.73386 5.92006 2.46717 -149.32535 762.05671
|
|
3750.0000 -156.40240 -150.29323 6.10918 2.38993 -150.56119 722.01291
|
|
FREEZING PROCESS: loop number 16 T-loop= 769.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 769.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.74864 2.02202 0.55094
|
|
force_rgl> df(natom) 4.67133 4.76101 -1.37171
|
|
3755.0000 -156.28251 -149.64842 6.63409 2.43767 -149.79736 775.55083
|
|
3760.0000 -156.56311 -149.61352 6.94960 2.47645 -149.17676 789.36239
|
|
3765.0000 -155.14231 -148.20321 6.93910 2.49664 -148.85372 812.95624
|
|
3770.0000 -155.32532 -148.15776 7.16757 2.52976 -148.32384 816.56859
|
|
3775.0000 -156.33438 -149.16623 7.16815 2.45874 -149.46023 774.01455
|
|
3780.0000 -155.14920 -148.21521 6.93399 2.54391 -148.09748 839.66855
|
|
3785.0000 -154.39408 -148.03518 6.35890 2.57126 -147.65988 847.10358
|
|
3790.0000 -155.45634 -149.20961 6.24673 2.50879 -148.65930 802.14170
|
|
3795.0000 -154.43915 -147.68028 6.75888 2.51527 -148.55565 821.36941
|
|
3800.0000 -154.71109 -147.71925 6.99184 2.56625 -147.74005 873.85782
|
|
3805.0000 -155.59182 -149.23709 6.35473 2.50426 -148.73180 797.57883
|
|
3810.0000 -155.69286 -149.67543 6.01743 2.48995 -148.96085 805.34413
|
|
3815.0000 -156.97837 -151.31746 5.66091 2.39527 -150.47571 742.63184
|
|
3820.0000 -156.20541 -150.95012 5.25529 2.39947 -150.40852 749.71711
|
|
3825.0000 -156.09060 -149.88984 6.20076 2.41329 -150.18738 751.58022
|
|
3830.0000 -156.46979 -149.47993 6.98985 2.43495 -149.84082 751.52628
|
|
3835.0000 -156.34431 -150.08853 6.25578 2.42322 -150.02850 733.56458
|
|
3840.0000 -156.35018 -150.56507 5.78511 2.39758 -150.43866 737.33443
|
|
3845.0000 -155.59094 -149.43640 6.15454 2.43347 -149.86450 760.70551
|
|
3850.0000 -156.71593 -150.94661 5.76933 2.42789 -149.95374 733.39393
|
|
3855.0000 -156.46834 -149.75620 6.71214 2.41259 -150.19851 755.52920
|
|
3860.0000 -155.02605 -149.41674 5.60931 2.51870 -148.50087 808.18158
|
|
3865.0000 -155.40519 -149.55278 5.85241 2.44532 -149.67488 750.93007
|
|
3870.0000 -154.15459 -147.57848 6.57611 2.52227 -148.44361 836.69943
|
|
3875.0000 -155.69066 -148.10886 7.58181 2.59697 -147.24849 865.84774
|
|
3880.0000 -155.16059 -147.62621 7.53438 2.53064 -148.30976 837.95350
|
|
3885.0000 -155.35957 -148.47771 6.88186 2.52177 -148.45175 828.07783
|
|
3890.0000 -155.89995 -149.66935 6.23060 2.48553 -149.03150 810.94589
|
|
3895.0000 -155.84966 -149.21313 6.63654 2.44008 -149.75865 738.49755
|
|
3900.0000 -155.32195 -149.76168 5.56027 2.48735 -149.00247 790.43281
|
|
3905.0000 -155.78769 -149.61318 6.17451 2.43730 -149.80316 754.74610
|
|
3910.0000 -157.28903 -150.87269 6.41635 2.39138 -150.53793 727.53508
|
|
3915.0000 -154.84669 -149.25216 5.59454 2.41229 -150.20331 734.18290
|
|
3920.0000 -156.07194 -149.22684 6.84510 2.46986 -149.28226 748.67646
|
|
3925.0000 -156.99097 -151.65307 5.33790 2.41281 -150.19501 741.34657
|
|
3930.0000 -156.87561 -151.13433 5.74128 2.36287 -150.99407 710.22927
|
|
3935.0000 -155.22636 -149.31152 5.91485 2.39202 -150.52771 744.87048
|
|
3940.0000 -156.55049 -150.39237 6.15812 2.44694 -149.64893 785.32409
|
|
3945.0000 -156.07859 -150.66615 5.41244 2.43658 -149.81479 759.00404
|
|
3950.0000 -155.20965 -148.64042 6.56923 2.44820 -149.62878 773.53299
|
|
3955.0000 -156.18154 -149.54793 6.63361 2.48619 -149.02089 808.93649
|
|
3960.0000 -155.89870 -148.42103 7.47767 2.50440 -148.72962 815.07799
|
|
3965.0000 -156.70052 -150.78519 5.91533 2.43876 -149.77987 766.99735
|
|
3970.0000 -157.46121 -151.07175 6.38946 2.35336 -151.14623 724.45132
|
|
3975.0000 -155.95049 -150.19743 5.75306 2.37169 -150.85297 735.71570
|
|
3980.0000 -158.77523 -153.82382 4.95141 2.30120 -151.98081 700.11783
|
|
3985.0000 -155.23771 -149.72828 5.50943 2.38227 -150.68363 741.53432
|
|
3990.0000 -156.17884 -149.14235 7.03649 2.49324 -148.90818 795.60180
|
|
3995.0000 -156.18194 -149.41058 6.77136 2.46383 -149.37874 791.82692
|
|
4000.0000 -156.14893 -149.02406 7.12487 2.45605 -149.50320 789.88910
|
|
FREEZING PROCESS: loop number 17 T-loop= 744.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 744.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.11693 -1.22428 -6.40704
|
|
force_rgl> df(natom) -0.09017 -0.81501 0.29256
|
|
4005.0000 -155.12117 -149.37662 5.74455 2.46722 -149.32451 814.85893
|
|
4010.0000 -156.07197 -150.26709 5.80488 2.45716 -149.48550 788.60131
|
|
4015.0000 -157.10182 -150.81305 6.28876 2.38828 -150.58754 739.03315
|
|
4020.0000 -155.26030 -149.39740 5.86290 2.41081 -150.22703 733.87279
|
|
4025.0000 -156.72609 -150.85237 5.87372 2.42844 -149.94500 748.79326
|
|
4030.0000 -156.58657 -150.40651 6.18006 2.36213 -151.00597 723.51579
|
|
4035.0000 -155.46386 -149.07750 6.38636 2.45499 -149.52023 770.29120
|
|
4040.0000 -156.30089 -150.05349 6.24740 2.46319 -149.38901 775.21132
|
|
4045.0000 -155.97644 -150.25003 5.72641 2.44989 -149.60169 763.77494
|
|
4050.0000 -157.99088 -151.82753 6.16334 2.40607 -150.30289 770.24611
|
|
4055.0000 -156.86750 -151.49041 5.37709 2.33114 -151.50178 693.35402
|
|
4060.0000 -156.11846 -150.25133 5.86714 2.37880 -150.73919 737.35742
|
|
4065.0000 -157.20355 -150.45854 6.74501 2.37626 -150.77983 732.01129
|
|
4070.0000 -156.47253 -149.70263 6.76990 2.40960 -150.24641 776.41449
|
|
4075.0000 -157.00641 -150.00276 7.00364 2.41184 -150.21064 747.32011
|
|
4080.0000 -156.12837 -151.06277 5.06560 2.38647 -150.61646 746.24113
|
|
4085.0000 -157.76452 -150.93480 6.82973 2.33387 -151.45810 694.75250
|
|
4090.0000 -157.25514 -150.94564 6.30950 2.36205 -151.00725 688.72886
|
|
4095.0000 -156.52147 -150.06632 6.45515 2.40044 -150.39296 724.55548
|
|
4100.0000 -155.69497 -149.84709 5.84788 2.41581 -150.14706 751.98922
|
|
4105.0000 -155.13758 -149.74094 5.39664 2.44172 -149.73253 794.72401
|
|
4110.0000 -156.95564 -150.14013 6.81551 2.43980 -149.76318 759.71239
|
|
4115.0000 -156.47733 -150.59034 5.88699 2.40438 -150.32992 727.55591
|
|
4120.0000 -156.41933 -150.51630 5.90303 2.43788 -149.79386 768.85883
|
|
4125.0000 -157.19337 -150.64463 6.54874 2.40984 -150.24264 772.45185
|
|
4130.0000 -157.61766 -151.51191 6.10574 2.37146 -150.85667 762.24530
|
|
4135.0000 -157.30779 -150.89018 6.41761 2.36218 -151.00514 719.85558
|
|
4140.0000 -157.95699 -152.03416 5.92282 2.34961 -151.20626 712.73841
|
|
4145.0000 -156.43901 -150.51393 5.92508 2.38333 -150.66676 738.81263
|
|
4150.0000 -155.03642 -149.54912 5.48731 2.39543 -150.47306 750.87999
|
|
4155.0000 -156.19504 -149.91951 6.27552 2.41892 -150.09729 757.30222
|
|
4160.0000 -156.92818 -150.96528 5.96290 2.40106 -150.38309 763.53910
|
|
4165.0000 -155.53563 -150.60453 4.93110 2.35195 -151.16873 716.97975
|
|
4170.0000 -156.67781 -151.00346 5.67435 2.31573 -151.74837 700.13945
|
|
4175.0000 -158.27975 -152.07774 6.20201 2.31742 -151.72134 677.15946
|
|
4180.0000 -156.73778 -150.25147 6.48631 2.37566 -150.78937 727.41834
|
|
4185.0000 -157.75423 -150.43002 7.32421 2.38943 -150.56914 748.07269
|
|
4190.0000 -157.12585 -150.64813 6.47772 2.38013 -150.71784 734.00681
|
|
4195.0000 -156.53315 -151.13312 5.40002 2.35704 -151.08731 722.45678
|
|
4200.0000 -155.71161 -149.62346 6.08815 2.40852 -150.26373 775.32257
|
|
4205.0000 -156.76905 -150.46328 6.30577 2.41753 -150.11957 778.47772
|
|
4210.0000 -157.54422 -149.80118 7.74304 2.41430 -150.17121 786.19031
|
|
4215.0000 -157.03102 -150.18604 6.84498 2.40265 -150.35763 741.26495
|
|
4220.0000 -155.53131 -149.08546 6.44585 2.46982 -149.28292 793.95440
|
|
4225.0000 -154.05591 -148.20005 5.85586 2.50282 -148.75495 811.72871
|
|
4230.0000 -155.79425 -149.53035 6.26390 2.48196 -149.08861 782.66080
|
|
4235.0000 -158.14440 -152.01727 6.12714 2.41319 -150.18900 728.19287
|
|
4240.0000 -154.82054 -149.50485 5.31569 2.38500 -150.64007 743.06094
|
|
4245.0000 -156.21773 -149.50797 6.70976 2.46125 -149.42004 777.28262
|
|
4250.0000 -155.48488 -149.59363 5.89125 2.45902 -149.45566 797.37789
|
|
FREEZING PROCESS: loop number 18 T-loop= 719.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 719.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.01860 3.39694 -3.22118
|
|
force_rgl> df(natom) 0.45265 0.65966 0.77494
|
|
4255.0000 -156.80248 -150.31352 6.48896 2.40334 -150.34661 765.28701
|
|
4260.0000 -156.81687 -150.85405 5.96282 2.37468 -150.80510 709.40617
|
|
4265.0000 -157.37178 -150.96876 6.40302 2.34979 -151.20333 701.11492
|
|
4270.0000 -156.69936 -150.94334 5.75603 2.33418 -151.45317 688.08052
|
|
4275.0000 -156.94459 -150.82442 6.12017 2.38050 -150.71207 704.11538
|
|
4280.0000 -157.16328 -151.90593 5.25735 2.33608 -151.42266 678.62999
|
|
4285.0000 -155.28397 -149.70106 5.58292 2.38438 -150.64998 711.99722
|
|
4290.0000 -156.81262 -150.48150 6.33112 2.42749 -149.96015 760.78157
|
|
4295.0000 -157.27884 -151.46072 5.81812 2.35608 -151.10265 725.80640
|
|
4300.0000 -158.00451 -152.70829 5.29622 2.30997 -151.84055 726.08157
|
|
4305.0000 -157.22506 -150.81629 6.40877 2.31181 -151.81100 698.83204
|
|
4310.0000 -157.16088 -151.34085 5.82004 2.37883 -150.73879 749.41020
|
|
4315.0000 -157.21095 -151.55365 5.65730 2.34750 -151.24000 688.31636
|
|
4320.0000 -156.46856 -149.93703 6.53154 2.36591 -150.94537 720.09207
|
|
4325.0000 -156.62846 -151.27774 5.35072 2.41913 -150.09396 750.29590
|
|
4330.0000 -156.49072 -149.88344 6.60728 2.36809 -150.91051 703.45018
|
|
4335.0000 -156.33528 -150.44435 5.89093 2.39776 -150.43590 727.33182
|
|
4340.0000 -158.52079 -151.90636 6.61444 2.38677 -150.61168 728.30405
|
|
4345.0000 -158.33877 -151.91290 6.42588 2.29881 -152.01911 670.48542
|
|
4350.0000 -158.66993 -152.81148 5.85845 2.25928 -152.65147 655.59013
|
|
4355.0000 -158.14298 -152.58185 5.56113 2.22524 -153.19616 635.11918
|
|
4360.0000 -159.00462 -153.34317 5.66145 2.26104 -152.62335 655.85384
|
|
4365.0000 -157.79779 -151.95188 5.84591 2.27319 -152.42890 664.70723
|
|
4370.0000 -156.87128 -152.20101 4.67027 2.30717 -151.88525 691.89782
|
|
4375.0000 -157.04994 -151.32945 5.72049 2.29451 -152.08776 669.26376
|
|
4380.0000 -157.50061 -150.87242 6.62820 2.34800 -151.23201 723.83705
|
|
4385.0000 -155.98064 -150.16733 5.81331 2.35968 -151.04520 724.46965
|
|
4390.0000 -156.32592 -150.04973 6.27619 2.40559 -150.31059 728.97256
|
|
4395.0000 -157.06469 -151.43304 5.63165 2.37730 -150.76327 698.17028
|
|
4400.0000 -156.44077 -150.77927 5.66150 2.34268 -151.31710 697.90433
|
|
4405.0000 -157.68475 -152.03015 5.65460 2.34280 -151.31524 694.29582
|
|
4410.0000 -156.63717 -150.91491 5.72226 2.34426 -151.29177 679.82219
|
|
4415.0000 -157.07533 -151.93955 5.13578 2.32572 -151.58848 689.85974
|
|
4420.0000 -155.54636 -150.51514 5.03123 2.32705 -151.56726 657.95339
|
|
4425.0000 -157.90195 -151.94700 5.95495 2.33910 -151.37432 689.41695
|
|
4430.0000 -157.09468 -152.36505 4.72964 2.23703 -153.00751 626.96078
|
|
4435.0000 -157.85393 -151.24489 6.60904 2.33684 -151.41054 696.45698
|
|
4440.0000 -157.73321 -151.50983 6.22338 2.31306 -151.79110 699.18577
|
|
4445.0000 -157.15647 -152.15110 5.00537 2.33682 -151.41087 698.22103
|
|
4450.0000 -157.88946 -151.93671 5.95275 2.29142 -152.13725 653.58448
|
|
4455.0000 -157.41884 -152.19296 5.22588 2.29431 -152.09107 649.07383
|
|
4460.0000 -158.02197 -151.78099 6.24097 2.28754 -152.19929 637.25918
|
|
4465.0000 -156.58792 -151.43328 5.15464 2.32599 -151.58410 710.35547
|
|
4470.0000 -157.15532 -151.47305 5.68228 2.33834 -151.38662 707.74504
|
|
4475.0000 -157.49199 -150.58638 6.90562 2.37559 -150.79059 737.93416
|
|
4480.0000 -157.83584 -151.65424 6.18160 2.37203 -150.84746 767.62621
|
|
4485.0000 -157.25363 -150.59304 6.66059 2.32597 -151.58445 719.59613
|
|
4490.0000 -157.54162 -150.10689 7.43473 2.41640 -150.13766 774.66513
|
|
4495.0000 -155.66111 -149.66028 6.00083 2.40923 -150.25237 783.04419
|
|
4500.0000 -155.97059 -149.53814 6.43244 2.47809 -149.15048 817.02531
|
|
FREEZING PROCESS: loop number 19 T-loop= 694.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 694.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.77167 3.53345 0.56161
|
|
force_rgl> df(natom) -1.32453 0.30137 -0.17214
|
|
4505.0000 -157.94459 -152.29488 5.64971 2.36186 -151.01028 713.15665
|
|
4510.0000 -158.04714 -152.18506 5.86208 2.31601 -151.74387 687.91138
|
|
4515.0000 -156.26839 -150.45445 5.81394 2.33848 -151.38433 697.46684
|
|
4520.0000 -156.13541 -149.10174 7.03367 2.42016 -150.07736 773.47941
|
|
4525.0000 -155.91029 -149.58837 6.32192 2.49396 -148.89656 821.18048
|
|
4530.0000 -156.60621 -150.01550 6.59071 2.43879 -149.77937 764.22013
|
|
4535.0000 -157.88889 -152.12826 5.76063 2.35544 -151.11293 717.96135
|
|
4540.0000 -157.55820 -151.79861 5.75959 2.29980 -152.00323 711.92254
|
|
4545.0000 -157.67988 -152.21097 5.46891 2.30130 -151.97917 693.19202
|
|
4550.0000 -157.94755 -151.20885 6.73870 2.34000 -151.35999 682.81793
|
|
4555.0000 -157.80565 -151.58870 6.21695 2.30958 -151.84669 662.62603
|
|
4560.0000 -157.88105 -150.58827 7.29278 2.33868 -151.38114 732.48462
|
|
4565.0000 -157.04459 -151.54856 5.49603 2.37070 -150.86884 731.04676
|
|
4570.0000 -156.75338 -150.99857 5.75481 2.37584 -150.78650 721.25476
|
|
4575.0000 -157.04205 -150.19355 6.84850 2.41998 -150.08030 733.39461
|
|
4580.0000 -157.77721 -152.31758 5.45964 2.33451 -151.44780 691.28414
|
|
4585.0000 -156.74009 -151.14998 5.59011 2.33176 -151.49182 689.89850
|
|
4590.0000 -155.87384 -150.64136 5.23248 2.38027 -150.71576 709.23322
|
|
4595.0000 -156.92524 -151.20552 5.71972 2.37779 -150.75538 716.48192
|
|
4600.0000 -156.62173 -151.63175 4.98997 2.33602 -151.42367 688.68593
|
|
4605.0000 -157.22057 -151.50667 5.71390 2.29882 -152.01894 642.81876
|
|
4610.0000 -157.09146 -150.98733 6.10413 2.34374 -151.30012 689.86682
|
|
4615.0000 -156.75868 -151.97078 4.78791 2.34398 -151.29639 692.86383
|
|
4620.0000 -156.56149 -150.97170 5.58979 2.32561 -151.59017 698.46235
|
|
4625.0000 -158.42936 -151.67621 6.75315 2.32455 -151.60721 697.92029
|
|
4630.0000 -157.22842 -151.44213 5.78630 2.32476 -151.60386 684.19812
|
|
4635.0000 -159.10801 -153.37948 5.72853 2.28194 -152.28894 689.50340
|
|
4640.0000 -158.07418 -151.78528 6.28890 2.26562 -152.55013 671.90459
|
|
4645.0000 -156.42945 -150.97089 5.45855 2.33587 -151.42605 706.80334
|
|
4650.0000 -155.93021 -150.11153 5.81868 2.37714 -150.76569 725.82407
|
|
4655.0000 -157.30247 -150.25158 7.05089 2.43200 -149.88802 758.58468
|
|
4660.0000 -156.93925 -150.72848 6.21077 2.39583 -150.46667 715.43200
|
|
4665.0000 -156.69118 -151.80393 4.88726 2.32434 -151.61063 682.26639
|
|
4670.0000 -157.28944 -150.69667 6.59277 2.32751 -151.55980 669.72766
|
|
4675.0000 -158.18280 -151.06016 7.12264 2.38732 -150.60290 747.30215
|
|
4680.0000 -156.67241 -150.81056 5.86185 2.39394 -150.49696 766.46071
|
|
4685.0000 -156.46804 -151.25450 5.21354 2.36947 -150.88841 733.00751
|
|
4690.0000 -156.60726 -151.29913 5.30813 2.35251 -151.15981 720.72437
|
|
4695.0000 -156.77920 -150.58491 6.19429 2.36563 -150.94985 699.80587
|
|
4700.0000 -156.36413 -150.38048 5.98365 2.35987 -151.04203 730.67599
|
|
4705.0000 -156.57361 -150.32542 6.24819 2.39834 -150.42654 712.69468
|
|
4710.0000 -155.90773 -149.35681 6.55092 2.44361 -149.70221 755.52937
|
|
4715.0000 -155.57090 -150.27837 5.29253 2.47759 -149.15862 753.01085
|
|
4720.0000 -155.67015 -149.03904 6.63110 2.44005 -149.75918 777.57209
|
|
4725.0000 -157.14585 -150.31841 6.82744 2.45320 -149.54881 770.60188
|
|
4730.0000 -156.92704 -150.35105 6.57599 2.39578 -150.46756 749.30984
|
|
4735.0000 -157.25008 -149.65591 7.59417 2.42621 -149.98072 770.50845
|
|
4740.0000 -156.65864 -150.21950 6.43915 2.42806 -149.95108 766.94612
|
|
4745.0000 -157.07749 -151.22351 5.85398 2.35218 -151.16510 709.44122
|
|
4750.0000 -157.46793 -151.58496 5.88297 2.34103 -151.34349 686.23653
|
|
FREEZING PROCESS: loop number 20 T-loop= 669.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 669.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.16955 1.69021 0.13867
|
|
force_rgl> df(natom) 0.54089 1.78351 0.10488
|
|
4755.0000 -157.11798 -151.39487 5.72311 2.32105 -151.66313 679.21489
|
|
4760.0000 -157.94887 -152.82173 5.12714 2.33646 -151.41670 681.27594
|
|
4765.0000 -160.05220 -154.45390 5.59830 2.21513 -153.35797 623.37583
|
|
4770.0000 -157.00234 -153.10869 3.89364 2.19326 -153.70776 629.86321
|
|
4775.0000 -158.35299 -153.50081 4.85218 2.18916 -153.77345 601.65733
|
|
4780.0000 -158.14644 -153.00198 5.14446 2.22036 -153.27426 640.33979
|
|
4785.0000 -158.00801 -152.85354 5.15447 2.24199 -152.92823 656.64715
|
|
4790.0000 -157.91753 -152.93248 4.98505 2.25073 -152.78834 642.15051
|
|
4795.0000 -158.98876 -153.70194 5.28682 2.19971 -153.60467 633.28627
|
|
4800.0000 -158.50831 -152.62838 5.87994 2.24531 -152.87502 659.42786
|
|
4805.0000 -157.58116 -152.24269 5.33847 2.29557 -152.07082 676.31568
|
|
4810.0000 -159.36916 -153.78742 5.58175 2.25140 -152.77755 663.19300
|
|
4815.0000 -158.09809 -153.14363 4.95446 2.21311 -153.39024 617.45754
|
|
4820.0000 -158.51433 -152.48833 6.02600 2.30249 -151.96017 680.21818
|
|
4825.0000 -158.05728 -153.30067 4.75660 2.26512 -152.55800 656.25423
|
|
4830.0000 -159.02118 -153.32366 5.69752 2.23811 -152.99021 646.98564
|
|
4835.0000 -158.14166 -152.83665 5.30501 2.23051 -153.11183 671.28170
|
|
4840.0000 -158.26173 -154.23216 4.02957 2.18219 -153.88499 608.30436
|
|
4845.0000 -158.84532 -154.73998 4.10534 2.17598 -153.98437 626.52109
|
|
4850.0000 -158.49810 -151.50661 6.99149 2.26156 -152.61501 657.74134
|
|
4855.0000 -158.09150 -152.68811 5.40339 2.29163 -152.13394 681.43526
|
|
4860.0000 -158.22641 -152.67893 5.54747 2.21573 -153.34832 615.47974
|
|
4865.0000 -158.44631 -152.96575 5.48057 2.19361 -153.70223 609.50537
|
|
4870.0000 -157.84968 -152.47353 5.37615 2.24240 -152.92155 637.39336
|
|
4875.0000 -156.46350 -150.70581 5.75769 2.37388 -150.81787 689.51775
|
|
4880.0000 -156.90002 -150.58935 6.31067 2.35322 -151.14842 718.45778
|
|
4885.0000 -155.81702 -150.23091 5.58611 2.38330 -150.66719 721.18141
|
|
4890.0000 -156.66613 -150.98000 5.68614 2.37369 -150.82099 688.91448
|
|
4895.0000 -158.06632 -152.27055 5.79577 2.36869 -150.90094 682.36767
|
|
4900.0000 -156.86220 -152.21259 4.64961 2.28572 -152.22854 661.11890
|
|
4905.0000 -158.09990 -152.88332 5.21658 2.24158 -152.93478 622.15586
|
|
4910.0000 -157.59970 -152.01220 5.58750 2.27562 -152.39016 661.01621
|
|
4915.0000 -157.49308 -152.13038 5.36271 2.26046 -152.63258 650.32553
|
|
4920.0000 -156.87579 -151.96121 4.91458 2.26364 -152.58169 650.44814
|
|
4925.0000 -157.45909 -151.64559 5.81349 2.32410 -151.61444 687.43503
|
|
4930.0000 -156.68050 -151.66149 5.01901 2.31807 -151.71087 666.27682
|
|
4935.0000 -157.97548 -152.21038 5.76510 2.28245 -152.28083 682.00319
|
|
4940.0000 -157.60893 -152.29005 5.31887 2.31254 -151.79930 685.32250
|
|
4945.0000 -157.20692 -152.22136 4.98555 2.28650 -152.21592 671.57382
|
|
4950.0000 -157.54705 -151.43248 6.11457 2.27440 -152.40964 701.03185
|
|
4955.0000 -158.57669 -152.02627 6.55042 2.31153 -151.81547 687.69336
|
|
4960.0000 -157.73073 -152.39001 5.34072 2.27633 -152.37868 646.00258
|
|
4965.0000 -158.67661 -153.26762 5.40899 2.25907 -152.65495 642.29609
|
|
4970.0000 -157.14059 -152.11626 5.02433 2.25472 -152.72452 647.47030
|
|
4975.0000 -157.65057 -152.82220 4.82837 2.24158 -152.93465 654.40467
|
|
4980.0000 -157.36693 -151.84788 5.51905 2.25038 -152.79384 657.47217
|
|
4985.0000 -156.90644 -150.85108 6.05536 2.35781 -151.07502 713.10477
|
|
4990.0000 -157.01471 -151.68664 5.32807 2.34535 -151.27443 705.12499
|
|
4995.0000 -156.90362 -151.02329 5.88034 2.32403 -151.61549 698.69416
|
|
5000.0000 -157.58481 -152.38944 5.19537 2.28812 -152.19004 673.83192
|
|
FREEZING PROCESS: loop number 21 T-loop= 644.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 644.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.26024 -1.01922 1.80043
|
|
force_rgl> df(natom) 2.32045 -3.44373 2.62413
|
|
5005.0000 -158.42852 -153.56376 4.86476 2.27617 -152.38130 664.04398
|
|
5010.0000 -158.61011 -152.97550 5.63460 2.25834 -152.66660 658.52059
|
|
5015.0000 -157.82138 -153.10805 4.71334 2.22042 -153.27331 622.47402
|
|
5020.0000 -157.49585 -152.30217 5.19368 2.27000 -152.48005 659.78429
|
|
5025.0000 -157.86932 -152.83700 5.03232 2.25232 -152.76286 637.15632
|
|
5030.0000 -158.02278 -153.25220 4.77058 2.20622 -153.50051 603.51737
|
|
5035.0000 -157.15846 -151.91406 5.24440 2.22703 -153.16747 601.49568
|
|
5040.0000 -158.48542 -151.82610 6.65932 2.31145 -151.81680 676.13386
|
|
5045.0000 -157.14701 -152.10933 5.03768 2.28200 -152.28806 674.48429
|
|
5050.0000 -157.62894 -152.74893 4.88001 2.28978 -152.16352 660.11413
|
|
5055.0000 -158.67791 -153.63217 5.04574 2.24626 -152.85988 641.34584
|
|
5060.0000 -158.40114 -153.32602 5.07511 2.24355 -152.90327 643.58951
|
|
5065.0000 -159.18012 -153.17872 6.00140 2.19016 -153.75748 595.14168
|
|
5070.0000 -159.21911 -153.63274 5.58637 2.17713 -153.96589 593.81364
|
|
5075.0000 -158.23645 -152.26972 5.96673 2.21580 -153.34717 602.49071
|
|
5080.0000 -157.67730 -152.18186 5.49544 2.27609 -152.38262 670.23295
|
|
5085.0000 -157.19382 -151.71432 5.47950 2.27702 -152.36766 651.65120
|
|
5090.0000 -157.73750 -151.92738 5.81012 2.29420 -152.09276 661.51588
|
|
5095.0000 -156.96513 -151.64786 5.31727 2.30183 -151.97075 664.21466
|
|
5100.0000 -158.64167 -153.34842 5.29325 2.26240 -152.60153 645.33216
|
|
5105.0000 -157.85143 -152.16419 5.68724 2.26003 -152.63956 649.37907
|
|
5110.0000 -156.93536 -152.19776 4.73760 2.27870 -152.34084 656.74211
|
|
5115.0000 -155.83943 -151.19281 4.64661 2.28843 -152.18513 647.67287
|
|
5120.0000 -157.13266 -151.53973 5.59293 2.34476 -151.28378 686.51545
|
|
5125.0000 -158.29506 -152.95884 5.33622 2.25755 -152.67919 655.17541
|
|
5130.0000 -157.90188 -152.30360 5.59828 2.25531 -152.71511 680.65439
|
|
5135.0000 -159.48152 -154.31522 5.16630 2.17394 -154.01689 609.95397
|
|
5140.0000 -158.33549 -153.19082 5.14467 2.16421 -154.17270 603.55373
|
|
5145.0000 -158.74819 -154.11286 4.63533 2.22166 -153.25349 630.53023
|
|
5150.0000 -158.65309 -152.45596 6.19713 2.20119 -153.58098 611.84859
|
|
5155.0000 -157.76188 -152.19374 5.56814 2.25565 -152.70953 675.32999
|
|
5160.0000 -158.02348 -153.35249 4.67099 2.27718 -152.36520 677.58851
|
|
5165.0000 -158.04554 -153.56918 4.47635 2.21084 -153.42659 602.90028
|
|
5170.0000 -157.31645 -151.75431 5.56214 2.23679 -153.01138 621.32695
|
|
5175.0000 -158.25651 -153.06389 5.19262 2.26845 -152.50473 658.42222
|
|
5180.0000 -157.84974 -153.15575 4.69398 2.24186 -152.93022 658.01371
|
|
5185.0000 -156.60145 -151.47637 5.12508 2.31071 -151.82856 692.22680
|
|
5190.0000 -158.34339 -152.72925 5.61414 2.29697 -152.04855 678.51932
|
|
5195.0000 -157.43190 -152.53275 4.89915 2.23129 -153.09938 622.35051
|
|
5200.0000 -157.44310 -152.86278 4.58032 2.19964 -153.60582 605.79164
|
|
5205.0000 -158.18265 -153.12871 5.05395 2.22814 -153.14976 619.61296
|
|
5210.0000 -158.25712 -153.30428 4.95284 2.20739 -153.48171 593.24739
|
|
5215.0000 -157.54358 -153.43102 4.11257 2.23631 -153.01911 604.54754
|
|
5220.0000 -157.45402 -152.46166 4.99236 2.25406 -152.73512 624.22892
|
|
5225.0000 -157.09378 -151.74140 5.35238 2.25683 -152.69075 642.23024
|
|
5230.0000 -157.67749 -151.47844 6.19905 2.30017 -151.99723 668.52806
|
|
5235.0000 -158.32855 -152.44749 5.88105 2.26894 -152.49703 658.11469
|
|
5240.0000 -157.29415 -152.28340 5.01075 2.27089 -152.46583 636.93888
|
|
5245.0000 -157.69983 -152.80522 4.89460 2.25575 -152.70803 636.86655
|
|
5250.0000 -158.24833 -153.16514 5.08318 2.23034 -153.11455 621.99639
|
|
FREEZING PROCESS: loop number 22 T-loop= 619.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 619.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.32494 -0.38939 0.14425
|
|
force_rgl> df(natom) 0.02422 0.35726 0.97741
|
|
5255.0000 -158.36000 -153.15096 5.20905 2.22245 -153.24084 613.79325
|
|
5260.0000 -157.95267 -153.90229 4.05038 2.20114 -153.58180 606.93682
|
|
5265.0000 -160.10851 -153.99287 6.11564 2.18846 -153.78459 604.50453
|
|
5270.0000 -158.72527 -153.73431 4.99096 2.21031 -153.43501 613.88064
|
|
5275.0000 -158.01972 -152.58780 5.43192 2.20320 -153.54878 617.60296
|
|
5280.0000 -159.46729 -153.89185 5.57543 2.25983 -152.64270 681.74791
|
|
5285.0000 -158.64159 -153.50370 5.13789 2.19028 -153.75552 616.88106
|
|
5290.0000 -158.29420 -153.36187 4.93233 2.23716 -153.00544 643.98601
|
|
5295.0000 -158.98081 -154.15822 4.82259 2.19287 -153.71416 631.30686
|
|
5300.0000 -159.22918 -154.50650 4.72268 2.12607 -154.78293 564.17503
|
|
5305.0000 -158.73564 -153.37203 5.36361 2.18276 -153.87583 611.48764
|
|
5310.0000 -159.01309 -153.53420 5.47889 2.21060 -153.43039 632.86755
|
|
5315.0000 -159.09364 -153.70178 5.39186 2.18436 -153.85028 598.68511
|
|
5320.0000 -159.66897 -154.70363 4.96534 2.15004 -154.39932 592.13312
|
|
5325.0000 -158.86759 -153.61213 5.25546 2.16015 -154.23758 593.01211
|
|
5330.0000 -158.88307 -153.29660 5.58647 2.21548 -153.35230 621.69157
|
|
5335.0000 -158.18850 -153.09567 5.09283 2.19698 -153.64836 596.69745
|
|
5340.0000 -158.86984 -154.51822 4.35162 2.19839 -153.62577 599.16371
|
|
5345.0000 -157.53642 -153.37657 4.15985 2.14922 -154.41251 565.28142
|
|
5350.0000 -158.00524 -152.91795 5.08728 2.22013 -153.27794 593.58912
|
|
5355.0000 -158.08864 -152.28409 5.80454 2.24764 -152.83773 610.56072
|
|
5360.0000 -157.62030 -151.71165 5.90864 2.29141 -152.13740 674.38628
|
|
5365.0000 -158.61085 -152.73518 5.87567 2.26311 -152.59027 669.20057
|
|
5370.0000 -159.07317 -153.93237 5.14080 2.21662 -153.33405 633.18152
|
|
5375.0000 -159.78489 -154.17608 5.60881 2.17308 -154.03068 606.37541
|
|
5380.0000 -158.15218 -153.07091 5.08126 2.19094 -153.74496 617.17056
|
|
5385.0000 -157.80746 -153.14564 4.66182 2.25098 -152.78434 642.57456
|
|
5390.0000 -158.82582 -154.39263 4.43319 2.18393 -153.85716 591.06350
|
|
5395.0000 -158.38946 -152.83221 5.55726 2.20547 -153.51247 625.79038
|
|
5400.0000 -158.64227 -152.48411 6.15816 2.27879 -152.33933 678.30648
|
|
5405.0000 -159.19901 -153.67815 5.52086 2.22769 -153.15690 657.99441
|
|
5410.0000 -158.85532 -153.34452 5.51080 2.18682 -153.81096 644.07337
|
|
5415.0000 -158.26392 -152.76819 5.49573 2.24195 -152.92878 674.57492
|
|
5420.0000 -158.58290 -153.51594 5.06696 2.21191 -153.40946 643.72858
|
|
5425.0000 -158.29577 -153.22913 5.06663 2.17670 -153.97275 584.28340
|
|
5430.0000 -157.61242 -152.47299 5.13943 2.25879 -152.65942 636.20495
|
|
5435.0000 -158.05289 -152.21053 5.84236 2.23527 -153.03563 649.24988
|
|
5440.0000 -157.70294 -151.97924 5.72369 2.24065 -152.94958 635.59384
|
|
5445.0000 -158.66823 -153.28158 5.38665 2.23756 -152.99898 642.21335
|
|
5450.0000 -159.10284 -153.71473 5.38811 2.21477 -153.36367 628.84094
|
|
5455.0000 -157.97798 -153.18077 4.79721 2.19731 -153.64302 585.83345
|
|
5460.0000 -158.68017 -153.04969 5.63048 2.22906 -153.13506 613.77291
|
|
5465.0000 -158.32361 -153.05576 5.26785 2.27776 -152.35577 678.81104
|
|
5470.0000 -157.28719 -152.44317 4.84402 2.25018 -152.79708 632.90745
|
|
5475.0000 -158.07802 -152.92077 5.15725 2.27172 -152.45247 642.79355
|
|
5480.0000 -157.40881 -152.01316 5.39565 2.25964 -152.64576 627.76354
|
|
5485.0000 -158.20831 -152.00861 6.19970 2.28518 -152.23714 659.80169
|
|
5490.0000 -158.76528 -153.17865 5.58664 2.26732 -152.52289 651.04119
|
|
5495.0000 -158.58805 -152.84906 5.73899 2.23315 -153.06960 633.70870
|
|
5500.0000 -157.83842 -151.07964 6.75879 2.31971 -151.68465 671.92971
|
|
FREEZING PROCESS: loop number 23 T-loop= 594.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 594.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.58851 1.87358 0.88187
|
|
force_rgl> df(natom) -0.30787 4.10949 3.71919
|
|
5505.0000 -157.96458 -153.53335 4.43123 2.28597 -152.22455 651.81503
|
|
5510.0000 -159.32134 -154.77754 4.54380 2.17828 -153.94754 574.80557
|
|
5515.0000 -158.72671 -153.41935 5.30736 2.16344 -154.18494 585.90339
|
|
5520.0000 -158.33280 -154.48518 3.84761 2.16343 -154.18511 592.04801
|
|
5525.0000 -158.99520 -154.85330 4.14190 2.16894 -154.09692 584.87418
|
|
5530.0000 -159.40234 -153.85047 5.55187 2.15107 -154.38285 586.46034
|
|
5535.0000 -159.31530 -153.03120 6.28410 2.18160 -153.89437 628.82295
|
|
5540.0000 -159.75044 -155.05337 4.69708 2.17520 -153.99680 613.63559
|
|
5545.0000 -158.48242 -153.70559 4.77683 2.16583 -154.14678 592.01706
|
|
5550.0000 -158.01399 -152.08722 5.92677 2.23132 -153.09886 644.14300
|
|
5555.0000 -158.13432 -152.41446 5.71985 2.28501 -152.23989 678.52693
|
|
5560.0000 -157.84634 -152.26210 5.58424 2.25673 -152.69225 659.04474
|
|
5565.0000 -158.13380 -153.37009 4.76370 2.27929 -152.33143 647.55686
|
|
5570.0000 -159.66524 -153.77861 5.88663 2.18980 -153.76313 578.40126
|
|
5575.0000 -159.41825 -153.81963 5.59862 2.16017 -154.23728 580.21956
|
|
5580.0000 -157.94787 -152.96752 4.98034 2.24244 -152.92100 633.22370
|
|
5585.0000 -157.39713 -152.84611 4.55102 2.24360 -152.90241 621.32697
|
|
5590.0000 -158.47463 -153.05652 5.41812 2.22255 -153.23918 629.30129
|
|
5595.0000 -159.45726 -154.47572 4.98154 2.17908 -153.93471 610.40095
|
|
5600.0000 -158.28428 -152.65830 5.62598 2.18322 -153.86847 616.43509
|
|
5605.0000 -158.22534 -153.41747 4.80786 2.23177 -153.09166 614.79081
|
|
5610.0000 -159.77656 -154.59172 5.18485 2.14127 -154.53972 572.44361
|
|
5615.0000 -158.33642 -154.10197 4.23445 2.13856 -154.58311 539.72321
|
|
5620.0000 -159.78232 -154.98892 4.79340 2.12105 -154.86325 523.06604
|
|
5625.0000 -158.36553 -153.28271 5.08283 2.21581 -153.34711 629.30613
|
|
5630.0000 -160.07043 -155.61112 4.45931 2.13499 -154.64008 564.98016
|
|
5635.0000 -158.63163 -154.33048 4.30115 2.11674 -154.93208 538.76047
|
|
5640.0000 -158.12069 -153.41332 4.70736 2.19766 -153.63746 616.65734
|
|
5645.0000 -158.64316 -153.27916 5.36400 2.24121 -152.94059 647.15322
|
|
5650.0000 -158.81701 -154.19927 4.61774 2.22054 -153.27132 623.97785
|
|
5655.0000 -158.34404 -153.88434 4.45970 2.16350 -154.18404 580.77100
|
|
5660.0000 -158.38764 -153.80373 4.58392 2.21144 -153.41692 615.20655
|
|
5665.0000 -158.55520 -153.08455 5.47065 2.21071 -153.42867 639.62071
|
|
5670.0000 -159.10566 -153.30226 5.80340 2.23141 -153.09737 659.06083
|
|
5675.0000 -158.22476 -153.58457 4.64020 2.20764 -153.47782 625.69515
|
|
5680.0000 -159.53400 -154.97529 4.55871 2.14298 -154.51238 573.14824
|
|
5685.0000 -159.63873 -154.85426 4.78446 2.13749 -154.60009 580.56378
|
|
5690.0000 -158.23057 -153.52302 4.70755 2.16019 -154.23700 603.30088
|
|
5695.0000 -158.39503 -153.94580 4.44923 2.21617 -153.34132 623.29539
|
|
5700.0000 -159.15459 -154.29870 4.85589 2.16878 -154.09958 586.80335
|
|
5705.0000 -158.42132 -153.29015 5.13117 2.21203 -153.40746 620.38317
|
|
5710.0000 -159.45412 -154.75619 4.69793 2.16355 -154.18318 583.25099
|
|
5715.0000 -158.87131 -153.94621 4.92510 2.17587 -153.98606 616.12644
|
|
5720.0000 -159.73348 -154.31662 5.41686 2.17856 -153.94307 594.14296
|
|
5725.0000 -159.14031 -153.90434 5.23598 2.17761 -153.95826 603.14641
|
|
5730.0000 -158.60036 -154.09547 4.50489 2.18868 -153.78112 597.99597
|
|
5735.0000 -159.15981 -154.70267 4.45713 2.13808 -154.59077 560.15680
|
|
5740.0000 -159.94356 -155.66268 4.28089 2.13946 -154.56869 569.06416
|
|
5745.0000 -159.01118 -155.00817 4.00301 2.15849 -154.26411 560.23708
|
|
5750.0000 -158.19539 -153.51725 4.67814 2.15250 -154.36003 571.23836
|
|
FREEZING PROCESS: loop number 24 T-loop= 569.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 569.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.68961 -0.89081 -2.94839
|
|
force_rgl> df(natom) -0.47339 -1.11790 -1.32635
|
|
5755.0000 -157.93935 -152.73226 5.20709 2.20650 -153.49602 583.59721
|
|
5760.0000 -157.94616 -152.95521 4.99095 2.26699 -152.52813 637.26240
|
|
5765.0000 -158.41067 -154.04056 4.37011 2.23747 -153.00049 594.69772
|
|
5770.0000 -158.74394 -153.77747 4.96647 2.18669 -153.81289 563.18764
|
|
5775.0000 -159.13282 -154.43771 4.69511 2.15209 -154.36654 547.98923
|
|
5780.0000 -159.99346 -155.02501 4.96846 2.15277 -154.35571 572.93679
|
|
5785.0000 -159.40962 -154.56732 4.84231 2.11106 -155.02308 568.54619
|
|
5790.0000 -158.05444 -154.35135 3.70309 2.15674 -154.29221 586.60296
|
|
5795.0000 -159.37500 -154.30011 5.07489 2.14891 -154.41737 576.74392
|
|
5800.0000 -159.63991 -154.72412 4.91579 2.13692 -154.60934 581.22585
|
|
5805.0000 -159.86876 -154.98716 4.88160 2.14094 -154.54488 585.49637
|
|
5810.0000 -157.74011 -153.09004 4.65007 2.16677 -154.13161 581.62926
|
|
5815.0000 -157.51223 -153.10609 4.40614 2.21854 -153.30340 614.15013
|
|
5820.0000 -158.84770 -153.35128 5.49642 2.21847 -153.30443 621.19396
|
|
5825.0000 -158.46101 -153.36276 5.09826 2.23871 -152.98064 621.63466
|
|
5830.0000 -159.92790 -155.92657 4.00133 2.13408 -154.65474 551.81854
|
|
5835.0000 -158.96606 -154.64667 4.31940 2.12621 -154.78065 564.21449
|
|
5840.0000 -159.33604 -153.96334 5.37270 2.16775 -154.11600 609.15994
|
|
5845.0000 -159.66182 -154.71474 4.94707 2.13883 -154.57872 619.08844
|
|
5850.0000 -159.34453 -154.18781 5.15672 2.16906 -154.09511 626.50466
|
|
5855.0000 -159.31279 -155.04596 4.26683 2.11391 -154.97739 562.77959
|
|
5860.0000 -160.33765 -154.98247 5.35518 2.10732 -155.08281 554.18206
|
|
5865.0000 -159.01373 -154.26364 4.75009 2.12309 -154.83059 594.29441
|
|
5870.0000 -158.55257 -154.19801 4.35456 2.15033 -154.39470 584.42926
|
|
5875.0000 -159.92546 -155.47154 4.45392 2.12469 -154.80492 562.51964
|
|
5880.0000 -160.19542 -155.28999 4.90542 2.07239 -155.64171 537.87399
|
|
5885.0000 -159.70739 -155.03161 4.67579 2.10835 -155.06638 546.04054
|
|
5890.0000 -159.60211 -154.74083 4.86129 2.12703 -154.76746 565.67139
|
|
5895.0000 -159.38038 -154.42914 4.95125 2.11946 -154.88872 552.36579
|
|
5900.0000 -159.59510 -154.94850 4.64659 2.13593 -154.62519 595.92136
|
|
5905.0000 -159.93518 -153.88901 6.04618 2.16822 -154.10847 641.57658
|
|
5910.0000 -160.24989 -154.91711 5.33279 2.15790 -154.27360 612.84929
|
|
5915.0000 -158.62439 -153.66530 4.95909 2.15898 -154.25638 578.63268
|
|
5920.0000 -159.57156 -155.18258 4.38898 2.16212 -154.20610 592.67148
|
|
5925.0000 -159.66715 -154.19974 5.46741 2.12781 -154.75510 581.96427
|
|
5930.0000 -159.09073 -155.13097 3.95976 2.11263 -154.99797 561.51009
|
|
5935.0000 -158.51505 -154.00357 4.51148 2.13944 -154.56894 558.97790
|
|
5940.0000 -160.04037 -156.19486 3.84550 2.08802 -155.39170 523.85679
|
|
5945.0000 -159.87345 -155.72410 4.14935 2.07935 -155.53035 527.77455
|
|
5950.0000 -159.43889 -154.69908 4.73981 2.12310 -154.83047 543.70042
|
|
5955.0000 -158.36987 -154.09807 4.27180 2.15859 -154.26255 574.54215
|
|
5960.0000 -159.17102 -154.60768 4.56335 2.14522 -154.47641 550.81743
|
|
5965.0000 -158.85107 -154.48621 4.36485 2.13237 -154.68216 555.88524
|
|
5970.0000 -159.35921 -154.54268 4.81653 2.17639 -153.97768 595.79887
|
|
5975.0000 -160.24021 -155.68458 4.55562 2.08924 -155.37211 538.49652
|
|
5980.0000 -159.51610 -155.13688 4.37923 2.07557 -155.59092 535.85457
|
|
5985.0000 -159.37846 -154.13699 5.24147 2.13719 -154.60493 565.99961
|
|
5990.0000 -160.19853 -154.70914 5.48939 2.14856 -154.42304 577.77067
|
|
5995.0000 -158.93443 -153.98352 4.95091 2.13683 -154.61065 563.11449
|
|
6000.0000 -159.88722 -155.32155 4.56567 2.15264 -154.35784 582.59720
|
|
FREEZING PROCESS: loop number 25 T-loop= 544.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 544.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.16781 0.55886 0.69513
|
|
force_rgl> df(natom) -0.29402 -1.76845 2.73019
|
|
6005.0000 -160.27365 -155.87440 4.39925 2.09451 -155.28783 538.13183
|
|
6010.0000 -160.35494 -155.86309 4.49185 2.10792 -155.07331 575.95124
|
|
6015.0000 -160.42246 -155.85601 4.56645 2.05198 -155.96827 526.68538
|
|
6020.0000 -160.26504 -155.40274 4.86230 2.05632 -155.89892 556.90110
|
|
6025.0000 -161.25787 -156.80709 4.45077 2.03699 -156.20813 539.23811
|
|
6030.0000 -160.80999 -156.91918 3.89081 2.00362 -156.74216 514.65558
|
|
6035.0000 -161.29403 -156.87923 4.41480 1.98562 -157.03009 497.38760
|
|
6040.0000 -160.14028 -155.74608 4.39420 2.00966 -156.64545 496.61337
|
|
6045.0000 -160.40191 -155.79289 4.60902 2.05250 -155.96001 531.43881
|
|
6050.0000 -160.33518 -156.39158 3.94360 2.09734 -155.24255 561.83125
|
|
6055.0000 -160.11742 -156.48567 3.63176 2.03650 -156.21594 522.03781
|
|
6060.0000 -161.57366 -157.68912 3.88454 2.01546 -156.55265 516.70269
|
|
6065.0000 -161.26192 -157.78122 3.48071 1.95307 -157.55085 472.29429
|
|
6070.0000 -160.03926 -155.61285 4.42640 2.01154 -156.61541 492.42652
|
|
6075.0000 -159.47064 -155.28555 4.18509 2.05882 -155.85888 526.10446
|
|
6080.0000 -159.82550 -155.60033 4.22517 2.10071 -155.18867 572.63899
|
|
6085.0000 -160.36424 -156.29098 4.07326 2.04514 -156.07784 543.38991
|
|
6090.0000 -160.60297 -156.17327 4.42970 2.04262 -156.11813 545.62933
|
|
6095.0000 -160.56182 -157.08073 3.48109 2.03060 -156.31042 532.43441
|
|
6100.0000 -160.35260 -156.13708 4.21553 2.01423 -156.57231 500.52925
|
|
6105.0000 -159.16046 -154.89350 4.26697 2.07949 -155.52822 550.20034
|
|
6110.0000 -159.60957 -154.99209 4.61748 2.12849 -154.74422 591.61223
|
|
6115.0000 -160.15888 -154.99449 5.16439 2.09490 -155.28154 548.01252
|
|
6120.0000 -160.44956 -155.59290 4.85666 2.07613 -155.58189 529.62449
|
|
6125.0000 -160.11320 -155.78698 4.32622 2.06221 -155.80468 527.42329
|
|
6130.0000 -159.29887 -155.25256 4.04631 2.07322 -155.62844 535.22525
|
|
6135.0000 -160.12533 -154.85696 5.26837 2.10718 -155.08510 569.96328
|
|
6140.0000 -160.38075 -155.76527 4.61549 2.07691 -155.56952 541.22019
|
|
6145.0000 -160.38160 -155.55822 4.82338 2.08562 -155.43000 560.91341
|
|
6150.0000 -159.47327 -154.90839 4.56488 2.09783 -155.23472 557.43797
|
|
6155.0000 -159.60114 -155.54797 4.05317 2.08424 -155.45215 557.06610
|
|
6160.0000 -160.00177 -155.69877 4.30300 2.06345 -155.78486 554.39658
|
|
6165.0000 -160.51563 -156.38250 4.13314 2.03632 -156.21891 514.04821
|
|
6170.0000 -160.06785 -156.09955 3.96830 2.01345 -156.58482 471.00906
|
|
6175.0000 -159.48318 -154.86280 4.62038 2.08255 -155.47927 535.95076
|
|
6180.0000 -159.86169 -156.33792 3.52377 2.06132 -155.81893 510.60756
|
|
6185.0000 -159.52155 -155.20368 4.31786 2.07730 -155.56314 512.90154
|
|
6190.0000 -159.99366 -155.74731 4.24635 2.08458 -155.44667 533.19353
|
|
6195.0000 -159.51357 -154.80609 4.70748 2.09839 -155.22570 544.36674
|
|
6200.0000 -160.13658 -155.42517 4.71141 2.09336 -155.30626 528.99314
|
|
6205.0000 -158.48804 -155.02429 3.46374 2.09268 -155.31709 544.22090
|
|
6210.0000 -160.24253 -156.61642 3.62611 2.03549 -156.23222 494.55758
|
|
6215.0000 -159.93494 -156.13899 3.79594 2.01612 -156.54203 474.42909
|
|
6220.0000 -160.73624 -155.84266 4.89358 2.03631 -156.21897 490.96559
|
|
6225.0000 -160.03773 -155.46965 4.56809 2.09907 -155.21481 549.80731
|
|
6230.0000 -160.08456 -156.06149 4.02307 2.05455 -155.92717 497.67522
|
|
6235.0000 -160.26162 -155.45889 4.80273 2.04047 -156.15253 489.49875
|
|
6240.0000 -159.33272 -154.75535 4.57737 2.07303 -155.63144 535.19611
|
|
6245.0000 -159.61468 -154.84296 4.77172 2.12276 -154.83585 555.14459
|
|
6250.0000 -160.34683 -155.79373 4.55310 2.07551 -155.59178 529.41102
|
|
FREEZING PROCESS: loop number 26 T-loop= 519.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 519.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.00575 -0.73806 0.39634
|
|
force_rgl> df(natom) 0.92355 -0.06022 -0.58124
|
|
6255.0000 -161.01534 -156.41940 4.59595 2.04595 -156.06485 506.94383
|
|
6260.0000 -161.07015 -156.75484 4.31531 2.02429 -156.41134 516.46363
|
|
6265.0000 -160.56325 -156.87525 3.68801 1.97641 -157.17743 491.41244
|
|
6270.0000 -160.17444 -156.67050 3.50394 2.01408 -156.57470 517.74982
|
|
6275.0000 -160.99988 -157.41414 3.58574 1.99069 -156.94893 479.11192
|
|
6280.0000 -160.32226 -155.71336 4.60890 2.03883 -156.17872 517.13545
|
|
6285.0000 -160.55264 -156.56343 3.98921 2.05395 -155.93685 524.60786
|
|
6290.0000 -161.19916 -155.41858 5.78058 2.05085 -155.98645 522.14936
|
|
6295.0000 -161.03821 -157.07167 3.96654 2.01320 -156.58874 494.38763
|
|
6300.0000 -160.63420 -156.25751 4.37668 2.02239 -156.44182 491.13103
|
|
6305.0000 -160.12069 -156.23930 3.88139 2.03237 -156.28206 488.84173
|
|
6310.0000 -160.65184 -156.38163 4.27021 2.04724 -156.04417 513.44330
|
|
6315.0000 -160.54156 -156.03235 4.50921 2.02874 -156.34015 493.41835
|
|
6320.0000 -159.39520 -155.71150 3.68370 2.07533 -155.59469 517.47239
|
|
6325.0000 -159.95012 -156.26288 3.68724 2.08583 -155.42674 531.57881
|
|
6330.0000 -160.16396 -155.83238 4.33157 2.05306 -155.95103 502.22879
|
|
6335.0000 -160.36629 -156.31420 4.05209 2.07837 -155.54614 538.83164
|
|
6340.0000 -160.46545 -156.79433 3.67112 2.01050 -156.63198 472.00280
|
|
6345.0000 -160.36654 -156.17898 4.18756 2.00577 -156.70766 469.28237
|
|
6350.0000 -160.99986 -156.83306 4.16680 2.00741 -156.68151 469.53610
|
|
6355.0000 -160.68925 -156.06038 4.62887 2.01716 -156.52547 472.36406
|
|
6360.0000 -160.60403 -156.16421 4.43982 2.03885 -156.17833 510.27264
|
|
6365.0000 -160.25578 -155.21870 5.03709 2.08713 -155.40595 527.52164
|
|
6370.0000 -160.32650 -155.77954 4.54696 2.08543 -155.43314 531.91542
|
|
6375.0000 -159.53901 -155.88981 3.64920 2.07822 -155.54853 532.74774
|
|
6380.0000 -160.03990 -155.77776 4.26214 2.02254 -156.43943 462.43158
|
|
6385.0000 -158.85867 -154.29166 4.56702 2.11971 -154.88469 526.47951
|
|
6390.0000 -159.46730 -154.11123 5.35607 2.13580 -154.62717 582.58999
|
|
6395.0000 -159.71338 -155.24215 4.47123 2.08707 -155.40690 568.18983
|
|
6400.0000 -160.55203 -156.47049 4.08154 2.01862 -156.50205 510.25017
|
|
6405.0000 -161.70386 -157.28704 4.41682 1.97307 -157.23088 501.55499
|
|
6410.0000 -161.68065 -156.65992 5.02072 1.98776 -156.99586 511.84555
|
|
6415.0000 -161.04874 -156.81039 4.23836 1.98334 -157.06650 512.44418
|
|
6420.0000 -161.80004 -157.73463 4.06542 1.97731 -157.16312 510.83965
|
|
6425.0000 -161.90542 -157.73951 4.16591 1.94520 -157.67684 484.13995
|
|
6430.0000 -160.58941 -156.34833 4.24108 1.96722 -157.32453 502.88752
|
|
6435.0000 -161.61841 -157.50171 4.11671 1.98268 -157.07711 530.30765
|
|
6440.0000 -160.69399 -156.19554 4.49844 1.97560 -157.19036 510.20204
|
|
6445.0000 -161.05793 -156.48235 4.57559 2.00971 -156.64470 537.02361
|
|
6450.0000 -161.54390 -156.90100 4.64290 2.00587 -156.70612 528.55480
|
|
6455.0000 -161.60761 -156.92178 4.68583 1.98829 -156.98743 500.35428
|
|
6460.0000 -161.14234 -157.22555 3.91678 1.98924 -156.97217 503.27639
|
|
6465.0000 -160.81274 -156.28864 4.52411 1.98487 -157.04211 510.53562
|
|
6470.0000 -161.01731 -155.92461 5.09269 2.04164 -156.13383 557.01900
|
|
6475.0000 -160.74291 -156.02602 4.71689 2.05687 -155.89006 559.16524
|
|
6480.0000 -160.43468 -156.21078 4.22389 2.04917 -156.01326 553.13108
|
|
6485.0000 -161.18586 -157.06613 4.11973 2.01220 -156.60481 529.00616
|
|
6490.0000 -160.31773 -156.49972 3.81801 1.98297 -157.07252 495.38347
|
|
6495.0000 -161.09381 -157.13183 3.96198 1.97024 -157.27619 469.22436
|
|
6500.0000 -160.90026 -155.94004 4.96023 2.00731 -156.68309 515.66232
|
|
FREEZING PROCESS: loop number 27 T-loop= 494.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 494.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.69675 -3.73484 -1.97751
|
|
force_rgl> df(natom) 1.57317 -0.61477 1.69147
|
|
6505.0000 -161.12780 -156.87815 4.24965 2.01318 -156.58907 521.62235
|
|
6510.0000 -161.42389 -157.80780 3.61609 1.97102 -157.26366 465.06029
|
|
6515.0000 -161.61482 -157.54524 4.06958 1.96708 -157.32672 461.19261
|
|
6520.0000 -161.14916 -157.17464 3.97452 1.97551 -157.19190 476.86889
|
|
6525.0000 -160.48810 -157.18320 3.30491 1.98742 -157.00122 465.20842
|
|
6530.0000 -160.64589 -156.26184 4.38405 2.02603 -156.38347 516.79564
|
|
6535.0000 -160.98034 -156.86226 4.11808 2.01899 -156.49617 494.70628
|
|
6540.0000 -161.11730 -157.01073 4.10658 2.01615 -156.54152 513.71367
|
|
6545.0000 -160.88535 -156.56444 4.32092 1.99170 -156.93284 485.13012
|
|
6550.0000 -160.99910 -157.28722 3.71188 1.98890 -156.97753 499.23284
|
|
6555.0000 -160.84208 -157.34125 3.50083 1.95256 -157.55897 450.49936
|
|
6560.0000 -160.43243 -156.75571 3.67672 1.98977 -156.96372 503.87935
|
|
6565.0000 -162.22016 -158.16406 4.05609 1.96171 -157.41272 483.47944
|
|
6570.0000 -161.18108 -157.30908 3.87200 1.94731 -157.64310 479.03921
|
|
6575.0000 -162.08583 -157.05662 5.02921 2.00075 -156.78798 532.95633
|
|
6580.0000 -162.01538 -157.78319 4.23219 1.96208 -157.40670 493.22556
|
|
6585.0000 -162.31352 -158.21258 4.10093 1.92207 -158.04692 469.25910
|
|
6590.0000 -162.10895 -158.78536 3.32359 1.88043 -158.71308 437.82738
|
|
6595.0000 -162.11665 -158.14031 3.97634 1.90479 -158.32342 452.58695
|
|
6600.0000 -161.10091 -157.50598 3.59493 1.93794 -157.79301 476.84862
|
|
6605.0000 -162.22252 -158.54928 3.67324 1.90499 -158.32018 453.52604
|
|
6610.0000 -161.52662 -157.93046 3.59616 1.87780 -158.75527 431.57241
|
|
6615.0000 -162.44388 -158.52041 3.92348 1.88041 -158.71351 428.96937
|
|
6620.0000 -161.57165 -158.11262 3.45903 1.92061 -158.07019 462.58891
|
|
6625.0000 -161.78020 -157.69734 4.08286 1.93854 -157.78335 465.25363
|
|
6630.0000 -160.93569 -157.55089 3.38480 1.91216 -158.20547 435.95057
|
|
6635.0000 -162.07987 -158.08182 3.99806 1.94593 -157.66508 458.11536
|
|
6640.0000 -161.02760 -156.84933 4.17827 1.97262 -157.23803 493.03147
|
|
6645.0000 -161.60177 -157.02601 4.57576 1.97462 -157.20614 493.34376
|
|
6650.0000 -161.10541 -157.25814 3.84728 1.98401 -157.05576 489.66034
|
|
6655.0000 -161.33883 -156.93299 4.40584 1.99917 -156.81321 505.20200
|
|
6660.0000 -160.64202 -156.60686 4.03516 2.00335 -156.74636 497.99484
|
|
6665.0000 -160.85577 -156.29794 4.55783 1.99784 -156.83449 493.12693
|
|
6670.0000 -161.74168 -157.71441 4.02727 1.99404 -156.89539 497.43386
|
|
6675.0000 -161.27516 -157.36873 3.90643 1.96159 -157.41458 484.79938
|
|
6680.0000 -161.40915 -157.76099 3.64816 1.93989 -157.76172 469.25398
|
|
6685.0000 -161.09495 -156.95189 4.14306 1.95462 -157.52600 476.27558
|
|
6690.0000 -161.07869 -156.73742 4.34127 1.98871 -156.98070 510.95108
|
|
6695.0000 -160.94302 -156.42040 4.52261 2.03575 -156.22792 541.24629
|
|
6700.0000 -161.77862 -158.45823 3.32039 1.94608 -157.66264 466.76667
|
|
6705.0000 -161.26065 -157.50446 3.75619 1.96047 -157.43253 471.31348
|
|
6710.0000 -160.95871 -156.64356 4.31514 1.99278 -156.91545 508.18633
|
|
6715.0000 -160.85197 -156.47604 4.37592 2.03381 -156.25902 532.29677
|
|
6720.0000 -159.65170 -155.50057 4.15114 2.05282 -155.95493 524.22070
|
|
6725.0000 -160.40294 -155.68360 4.71934 2.05199 -155.96815 520.32883
|
|
6730.0000 -160.10028 -155.63097 4.46930 2.07047 -155.67250 541.79203
|
|
6735.0000 -160.35251 -155.93245 4.42006 2.06852 -155.70366 508.98982
|
|
6740.0000 -159.85036 -156.36752 3.48285 2.01465 -156.56563 471.64601
|
|
6745.0000 -160.76838 -157.16578 3.60259 2.01622 -156.54044 484.36159
|
|
6750.0000 -160.29196 -156.81738 3.47458 1.97724 -157.16419 447.81313
|
|
FREEZING PROCESS: loop number 28 T-loop= 469.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 469.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.39158 -0.44481 -4.97136
|
|
force_rgl> df(natom) -1.40498 -1.36591 0.85432
|
|
6755.0000 -159.95642 -156.11074 3.84568 2.01376 -156.57981 477.42409
|
|
6760.0000 -160.99792 -157.05843 3.93949 2.03405 -156.25515 488.45957
|
|
6765.0000 -161.08679 -156.99316 4.09363 2.00149 -156.77621 463.65202
|
|
6770.0000 -161.33473 -156.91897 4.41576 2.00322 -156.74843 494.33216
|
|
6775.0000 -161.22803 -157.39487 3.83316 1.97532 -157.19486 473.47836
|
|
6780.0000 -161.49815 -157.06900 4.42915 1.96079 -157.42740 470.95370
|
|
6785.0000 -161.25629 -157.92642 3.32987 1.94870 -157.62086 469.87948
|
|
6790.0000 -161.57808 -157.62392 3.95415 1.93502 -157.83975 443.76153
|
|
6795.0000 -160.90446 -157.01197 3.89249 1.95600 -157.50394 462.26892
|
|
6800.0000 -160.81006 -156.77137 4.03869 1.99150 -156.93605 492.46463
|
|
6805.0000 -161.28966 -156.77859 4.51107 2.00058 -156.79066 488.11290
|
|
6810.0000 -161.22533 -156.72325 4.50207 2.02142 -156.45731 514.12103
|
|
6815.0000 -161.82030 -157.55494 4.26536 1.97583 -157.18666 483.80540
|
|
6820.0000 -161.24833 -157.50694 3.74139 1.96290 -157.39367 481.06302
|
|
6825.0000 -162.01139 -157.70741 4.30398 1.92564 -157.98982 444.40947
|
|
6830.0000 -161.92196 -157.89696 4.02500 1.94265 -157.71758 447.02922
|
|
6835.0000 -161.25547 -157.88467 3.37081 1.94674 -157.65210 435.93033
|
|
6840.0000 -160.38160 -156.37346 4.00814 1.99401 -156.89591 491.98481
|
|
6845.0000 -161.28375 -157.46805 3.81569 1.98065 -157.10962 466.58507
|
|
6850.0000 -161.44261 -157.53432 3.90829 1.96127 -157.41966 460.73337
|
|
6855.0000 -161.55356 -158.21362 3.33995 1.91966 -158.08544 418.44979
|
|
6860.0000 -161.21308 -157.46334 3.74973 1.95532 -157.51482 446.16001
|
|
6865.0000 -160.75233 -157.47873 3.27360 1.95934 -157.45051 447.26964
|
|
6870.0000 -160.70136 -157.36058 3.34078 1.94226 -157.72381 435.65656
|
|
6875.0000 -160.96186 -157.10023 3.86163 1.97293 -157.23312 450.67558
|
|
6880.0000 -161.48698 -156.79019 4.69679 1.98829 -156.98734 469.77485
|
|
6885.0000 -160.39317 -156.01209 4.38107 2.02362 -156.42212 488.09344
|
|
6890.0000 -160.88513 -156.69111 4.19402 2.01199 -156.60819 472.69565
|
|
6895.0000 -160.96273 -157.38770 3.57503 1.95981 -157.44309 442.13426
|
|
6900.0000 -161.10498 -157.78770 3.31728 1.96236 -157.40224 454.64145
|
|
6905.0000 -161.19293 -157.51014 3.68279 1.96563 -157.34999 475.97131
|
|
6910.0000 -161.69119 -157.95810 3.73309 1.94706 -157.64709 456.92263
|
|
6915.0000 -161.55611 -157.58278 3.97333 1.93862 -157.78201 461.09116
|
|
6920.0000 -160.67592 -156.01702 4.65889 2.03878 -156.17954 524.59674
|
|
6925.0000 -160.80817 -157.12964 3.67853 2.01268 -156.59711 500.17922
|
|
6930.0000 -160.89061 -156.97359 3.91702 1.98361 -157.06231 489.51914
|
|
6935.0000 -161.13132 -156.94849 4.18282 1.96751 -157.31985 468.11379
|
|
6940.0000 -161.32925 -158.01667 3.31258 1.98844 -156.98495 477.10357
|
|
6945.0000 -162.27191 -158.86456 3.40735 1.93258 -157.87870 440.56565
|
|
6950.0000 -161.63277 -158.00313 3.62964 1.89452 -158.48764 406.41585
|
|
6955.0000 -161.89564 -157.86438 4.03125 1.96840 -157.30562 480.86438
|
|
6960.0000 -162.03925 -159.03004 3.00921 1.89956 -158.40697 407.15778
|
|
6965.0000 -162.06919 -157.96781 4.10138 1.89542 -158.47332 402.68430
|
|
6970.0000 -161.28020 -157.49559 3.78461 1.93899 -157.77616 445.90569
|
|
6975.0000 -161.32356 -156.34851 4.97505 1.98756 -156.99899 477.80391
|
|
6980.0000 -160.98010 -156.44571 4.53439 2.03433 -156.25078 506.42802
|
|
6985.0000 -160.23714 -156.53785 3.69929 2.01391 -156.57742 501.24285
|
|
6990.0000 -160.78921 -156.46134 4.32787 2.00208 -156.76671 477.14139
|
|
6995.0000 -160.20948 -155.67486 4.53462 2.01999 -156.48015 501.64748
|
|
7000.0000 -160.29882 -156.51025 3.78858 2.04479 -156.08335 529.17786
|
|
FREEZING PROCESS: loop number 29 T-loop= 444.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 444.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.06314 -1.42078 0.14533
|
|
force_rgl> df(natom) -2.94874 0.79653 0.42163
|
|
7005.0000 -161.11043 -157.30006 3.81038 1.99288 -156.91396 484.51609
|
|
7010.0000 -161.54047 -157.40217 4.13830 1.96640 -157.33768 470.15111
|
|
7015.0000 -161.77092 -157.65692 4.11400 1.95579 -157.50729 480.22182
|
|
7020.0000 -162.44396 -157.88553 4.55843 1.92919 -157.93298 458.21803
|
|
7025.0000 -161.52080 -158.09526 3.42554 1.93003 -157.91946 448.02346
|
|
7030.0000 -161.43989 -157.43764 4.00225 1.94934 -157.61056 473.36185
|
|
7035.0000 -160.53516 -156.89637 3.63878 1.99270 -156.91676 499.10037
|
|
7040.0000 -161.59158 -157.39328 4.19829 1.97091 -157.26539 488.12071
|
|
7045.0000 -161.79699 -158.25309 3.54390 1.89021 -158.55659 418.01519
|
|
7050.0000 -161.97399 -158.45633 3.51766 1.92886 -157.93827 458.97325
|
|
7055.0000 -161.94639 -158.02912 3.91727 1.91656 -158.13508 434.30932
|
|
7060.0000 -161.76100 -158.16759 3.59341 1.92304 -158.03135 444.85826
|
|
7065.0000 -161.97072 -158.16401 3.80671 1.93146 -157.89662 446.21083
|
|
7070.0000 -161.51494 -157.15846 4.35648 1.95769 -157.47698 470.75249
|
|
7075.0000 -161.41086 -157.73788 3.67298 1.93515 -157.83759 451.20763
|
|
7080.0000 -161.72323 -157.26786 4.45537 1.92695 -157.96881 446.55250
|
|
7085.0000 -161.69682 -157.35772 4.33911 1.97738 -157.16197 503.50328
|
|
7090.0000 -161.20050 -157.78181 3.41869 1.94113 -157.74191 475.25289
|
|
7095.0000 -161.39179 -156.98648 4.40531 1.95434 -157.53050 455.29733
|
|
7100.0000 -161.77505 -158.63736 3.13769 1.94321 -157.70862 471.73245
|
|
7105.0000 -162.06170 -158.31456 3.74714 1.89298 -158.51227 423.33076
|
|
7110.0000 -162.08417 -158.50594 3.57824 1.89401 -158.49584 432.80145
|
|
7115.0000 -162.42038 -158.18117 4.23921 1.91704 -158.12731 451.24607
|
|
7120.0000 -161.73832 -158.48450 3.25382 1.89320 -158.50888 431.12555
|
|
7125.0000 -161.55464 -157.81905 3.73559 1.91930 -158.09124 456.56166
|
|
7130.0000 -162.35654 -158.79365 3.56289 1.91179 -158.21138 446.93955
|
|
7135.0000 -162.32419 -158.95040 3.37378 1.87259 -158.83859 417.55596
|
|
7140.0000 -162.47515 -158.53009 3.94506 1.85806 -159.07105 403.26323
|
|
7145.0000 -162.37436 -158.91916 3.45521 1.90645 -158.29687 440.93871
|
|
7150.0000 -162.39701 -159.03657 3.36044 1.86106 -159.02299 403.00009
|
|
7155.0000 -161.38183 -157.73111 3.65072 1.89357 -158.50292 426.81919
|
|
7160.0000 -161.41488 -157.75773 3.65716 1.93871 -157.78064 460.99369
|
|
7165.0000 -161.64421 -157.73174 3.91247 1.94254 -157.71929 467.45552
|
|
7170.0000 -162.51843 -158.31601 4.20242 1.92164 -158.05379 462.61892
|
|
7175.0000 -162.45213 -159.47062 2.98151 1.85956 -159.04705 410.80659
|
|
7180.0000 -162.34221 -159.08036 3.26186 1.84335 -159.30641 393.33530
|
|
7185.0000 -162.78832 -159.43804 3.35028 1.84341 -159.30545 402.60323
|
|
7190.0000 -163.10165 -159.28965 3.81200 1.83135 -159.49847 388.05594
|
|
7195.0000 -162.74183 -157.98552 4.75631 1.90959 -158.24651 465.39394
|
|
7200.0000 -161.67267 -157.08584 4.58683 1.94773 -157.63634 492.42202
|
|
7205.0000 -161.80962 -157.32375 4.48587 1.98383 -157.05864 513.80070
|
|
7210.0000 -161.28172 -157.35757 3.92415 1.94756 -157.63910 476.10394
|
|
7215.0000 -160.73031 -156.93224 3.79807 1.95806 -157.47106 474.20426
|
|
7220.0000 -160.07296 -157.01335 3.05961 1.98646 -157.01662 491.67545
|
|
7225.0000 -160.83994 -156.82826 4.01168 1.96837 -157.30601 465.87683
|
|
7230.0000 -161.27645 -157.02067 4.25578 2.01443 -156.56905 509.45028
|
|
7235.0000 -161.00795 -157.72350 3.28445 1.95571 -157.50871 455.97210
|
|
7240.0000 -161.48297 -157.85381 3.62916 1.94470 -157.68482 458.42723
|
|
7245.0000 -161.63825 -157.91410 3.72415 1.93332 -157.86683 460.16585
|
|
7250.0000 -161.46666 -157.52059 3.94607 1.94241 -157.72151 465.78078
|
|
FREEZING PROCESS: loop number 30 T-loop= 419.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 419.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.69432 1.91379 -2.62048
|
|
force_rgl> df(natom) 0.02995 2.21196 1.31687
|
|
7255.0000 -161.81915 -158.63083 3.18832 1.91194 -158.20897 438.09809
|
|
7260.0000 -162.02278 -157.56001 4.46277 1.92479 -158.00339 452.18066
|
|
7265.0000 -161.81264 -158.38203 3.43061 1.90740 -158.28153 442.14328
|
|
7270.0000 -161.67954 -157.74213 3.93741 1.90181 -158.37101 433.59675
|
|
7275.0000 -162.15276 -159.01550 3.13726 1.89728 -158.44354 436.22206
|
|
7280.0000 -162.25452 -159.09162 3.16290 1.86295 -158.99277 401.74412
|
|
7285.0000 -162.56582 -158.95430 3.61152 1.87325 -158.82798 405.12637
|
|
7290.0000 -162.47459 -159.07103 3.40356 1.85523 -159.11628 389.52605
|
|
7295.0000 -162.01415 -158.38572 3.62843 1.88829 -158.58742 417.37657
|
|
7300.0000 -162.38415 -158.63882 3.74533 1.89533 -158.47465 421.68989
|
|
7305.0000 -161.64421 -158.12675 3.51746 1.91116 -158.22136 437.28758
|
|
7310.0000 -161.96171 -158.70279 3.25892 1.89253 -158.51951 424.64025
|
|
7315.0000 -161.26791 -157.47564 3.79228 1.94903 -157.61554 468.50657
|
|
7320.0000 -161.99944 -158.03921 3.96023 1.93870 -157.78081 451.17355
|
|
7325.0000 -161.06705 -157.33588 3.73118 1.95072 -157.58850 473.35772
|
|
7330.0000 -162.16638 -158.94438 3.22200 1.90807 -158.27084 443.56657
|
|
7335.0000 -161.41559 -157.79646 3.61913 1.87058 -158.87076 408.95609
|
|
7340.0000 -162.03796 -159.08039 2.95757 1.88787 -158.59411 418.25302
|
|
7345.0000 -162.42170 -159.31306 3.10864 1.86242 -159.00126 403.46285
|
|
7350.0000 -162.06497 -158.60937 3.45560 1.86836 -158.90619 400.87656
|
|
7355.0000 -161.52712 -157.02384 4.50329 1.94895 -157.61688 459.15697
|
|
7360.0000 -161.71932 -157.98385 3.73547 1.94405 -157.69517 464.25063
|
|
7365.0000 -161.89655 -158.40971 3.48684 1.92145 -158.05678 445.26068
|
|
7370.0000 -162.03883 -158.43772 3.60111 1.91024 -158.23618 431.82697
|
|
7375.0000 -161.76005 -158.19620 3.56385 1.91124 -158.22024 433.41373
|
|
7380.0000 -161.99437 -158.01240 3.98198 1.90708 -158.28665 431.14431
|
|
7385.0000 -161.75984 -158.52227 3.23757 1.89458 -158.48667 411.99007
|
|
7390.0000 -161.82715 -158.09914 3.72801 1.89738 -158.44184 421.15449
|
|
7395.0000 -162.16630 -158.81897 3.34733 1.90048 -158.39230 424.50865
|
|
7400.0000 -161.88283 -158.44963 3.43320 1.89264 -158.51779 420.07650
|
|
7405.0000 -161.69070 -158.07915 3.61155 1.91133 -158.21864 433.99267
|
|
7410.0000 -162.33200 -159.25428 3.07772 1.89244 -158.52102 404.75696
|
|
7415.0000 -162.09852 -159.05077 3.04775 1.86055 -159.03127 392.83774
|
|
7420.0000 -161.71433 -158.21117 3.50316 1.89830 -158.42727 444.86064
|
|
7425.0000 -163.04765 -159.98118 3.06647 1.83549 -159.43218 389.49073
|
|
7430.0000 -163.19007 -160.03170 3.15838 1.81330 -159.78726 375.74311
|
|
7435.0000 -162.52144 -158.55278 3.96866 1.84086 -159.34619 403.75602
|
|
7440.0000 -162.11913 -159.25418 2.86494 1.87284 -158.83450 428.99579
|
|
7445.0000 -163.32290 -160.01085 3.31205 1.84646 -159.25669 400.26118
|
|
7450.0000 -163.07724 -159.57341 3.50383 1.82363 -159.62194 384.19836
|
|
7455.0000 -161.56541 -158.39484 3.17056 1.86325 -158.98793 420.75073
|
|
7460.0000 -162.21135 -158.70233 3.50902 1.88556 -158.63105 433.88333
|
|
7465.0000 -161.71819 -158.63982 3.07837 1.88635 -158.61839 437.45040
|
|
7470.0000 -162.56161 -158.61498 3.94663 1.87279 -158.83529 423.63233
|
|
7475.0000 -162.22596 -158.69973 3.52623 1.87941 -158.72942 425.79088
|
|
7480.0000 -162.93934 -159.64759 3.29175 1.85562 -159.11003 408.99300
|
|
7485.0000 -163.14741 -159.84752 3.29989 1.81871 -159.70066 378.31015
|
|
7490.0000 -162.11548 -158.66663 3.44885 1.86752 -158.91969 422.61661
|
|
7495.0000 -162.50455 -158.86662 3.63793 1.87595 -158.78485 432.16372
|
|
7500.0000 -162.30088 -158.85459 3.44629 1.88348 -158.66437 438.43220
|
|
FREEZING PROCESS: loop number 31 T-loop= 394.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 394.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.82080 2.52735 -0.88492
|
|
force_rgl> df(natom) 1.61246 -1.87588 -2.00090
|
|
7505.0000 -162.42950 -159.42699 3.00251 1.83777 -159.39564 395.35471
|
|
7510.0000 -162.80184 -159.33019 3.47165 1.86999 -158.88013 421.84283
|
|
7515.0000 -163.77246 -160.39717 3.37529 1.83389 -159.45778 394.54656
|
|
7520.0000 -163.53497 -159.63765 3.89732 1.81153 -159.81555 376.03132
|
|
7525.0000 -163.00798 -159.79975 3.20823 1.81492 -159.76135 377.29971
|
|
7530.0000 -162.34602 -158.96658 3.37944 1.84753 -159.23960 398.64206
|
|
7535.0000 -162.04095 -158.45806 3.58289 1.86246 -159.00061 414.54752
|
|
7540.0000 -162.23700 -158.58673 3.65027 1.89392 -158.49730 446.11487
|
|
7545.0000 -161.86095 -158.36629 3.49466 1.88752 -158.59975 431.15229
|
|
7550.0000 -162.54640 -159.17084 3.37556 1.87345 -158.82479 406.00739
|
|
7555.0000 -162.66036 -158.99822 3.66214 1.88847 -158.58452 435.49535
|
|
7560.0000 -162.44004 -158.91151 3.52853 1.86069 -159.02894 417.21551
|
|
7565.0000 -162.96395 -158.67972 4.28423 1.89009 -158.55857 443.55708
|
|
7570.0000 -162.69882 -159.31065 3.38816 1.86642 -158.93727 425.21156
|
|
7575.0000 -162.84618 -159.92021 2.92597 1.82144 -159.65701 381.33283
|
|
7580.0000 -162.73564 -158.96347 3.77218 1.82477 -159.60369 384.48463
|
|
7585.0000 -162.94035 -159.58461 3.35574 1.83592 -159.42520 397.69578
|
|
7590.0000 -162.87859 -159.74484 3.13375 1.82063 -159.66993 380.99738
|
|
7595.0000 -162.66392 -159.70295 2.96096 1.83373 -159.46036 394.27607
|
|
7600.0000 -162.95996 -159.86001 3.09995 1.81308 -159.79070 374.46964
|
|
7605.0000 -162.82358 -159.53707 3.28652 1.81505 -159.75917 377.60622
|
|
7610.0000 -162.70620 -159.25855 3.44765 1.85010 -159.19834 411.86590
|
|
7615.0000 -162.49916 -159.49285 3.00631 1.82763 -159.55799 387.81422
|
|
7620.0000 -163.00036 -159.36199 3.63837 1.83663 -159.41393 396.20420
|
|
7625.0000 -162.45984 -159.02245 3.43739 1.86309 -158.99062 417.91636
|
|
7630.0000 -162.47517 -158.94385 3.53132 1.86797 -158.91255 420.14504
|
|
7635.0000 -162.38357 -158.89176 3.49181 1.87818 -158.74918 419.91451
|
|
7640.0000 -162.44911 -159.48687 2.96223 1.83501 -159.43976 382.72050
|
|
7645.0000 -162.53476 -159.23447 3.30029 1.83884 -159.37855 398.24042
|
|
7650.0000 -162.33064 -159.37542 2.95522 1.84097 -159.34441 395.32470
|
|
7655.0000 -162.75388 -159.55527 3.19861 1.83191 -159.48944 388.93382
|
|
7660.0000 -162.48736 -158.75653 3.73082 1.86933 -158.89079 418.00539
|
|
7665.0000 -162.70035 -158.93287 3.76749 1.87548 -158.79227 430.50421
|
|
7670.0000 -161.62404 -158.60220 3.02184 1.89100 -158.54404 441.07745
|
|
7675.0000 -161.90131 -158.76035 3.14096 1.89473 -158.48435 420.81153
|
|
7680.0000 -162.23506 -158.79932 3.43574 1.88732 -158.60287 434.31839
|
|
7685.0000 -161.74429 -158.47274 3.27156 1.87892 -158.73731 414.97708
|
|
7690.0000 -162.99917 -159.72973 3.26944 1.85661 -159.09428 398.95475
|
|
7695.0000 -162.90517 -160.19560 2.70958 1.79879 -160.01933 353.71131
|
|
7700.0000 -163.10842 -159.90254 3.20588 1.79490 -160.08155 349.60834
|
|
7705.0000 -162.66207 -159.46206 3.20001 1.81599 -159.74415 379.12660
|
|
7710.0000 -162.59654 -159.18623 3.41030 1.84710 -159.24637 406.75680
|
|
7715.0000 -163.08168 -160.20281 2.87887 1.82363 -159.62199 380.21676
|
|
7720.0000 -162.86666 -160.27736 2.58929 1.78272 -160.27647 349.86814
|
|
7725.0000 -161.94630 -158.24991 3.69640 1.84282 -159.31489 399.29858
|
|
7730.0000 -161.94626 -158.85109 3.09517 1.87551 -158.79179 399.73849
|
|
7735.0000 -162.27590 -158.49866 3.77724 1.89469 -158.48502 418.04830
|
|
7740.0000 -162.22659 -159.35577 2.87082 1.86352 -158.98369 394.37267
|
|
7745.0000 -163.09508 -160.00504 3.09004 1.81380 -159.77918 360.31619
|
|
7750.0000 -162.72692 -159.45219 3.27472 1.81365 -159.78164 356.32685
|
|
FREEZING PROCESS: loop number 32 T-loop= 369.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 369.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.36707 -0.53225 -1.16065
|
|
force_rgl> df(natom) -0.05267 0.88445 0.39403
|
|
7755.0000 -162.75691 -159.51456 3.24235 1.85417 -159.13326 394.26545
|
|
7760.0000 -162.95394 -160.00152 2.95242 1.80545 -159.91277 350.09999
|
|
7765.0000 -162.82119 -160.57156 2.24963 1.79041 -160.15339 338.31691
|
|
7770.0000 -162.39647 -159.04378 3.35268 1.81518 -159.75706 361.74570
|
|
7775.0000 -162.77773 -160.22542 2.55231 1.80602 -159.90376 357.56374
|
|
7780.0000 -163.24213 -160.42958 2.81255 1.80701 -159.88781 354.24123
|
|
7785.0000 -162.94907 -159.95075 2.99832 1.80152 -159.97572 346.71229
|
|
7790.0000 -163.13438 -160.25211 2.88227 1.78314 -160.26977 328.65106
|
|
7795.0000 -162.76076 -159.98723 2.77353 1.81833 -159.70669 363.84641
|
|
7800.0000 -162.48049 -159.32372 3.15677 1.81070 -159.82882 350.27941
|
|
7805.0000 -162.46638 -159.78241 2.68398 1.81702 -159.72773 352.63920
|
|
7810.0000 -162.80108 -159.70278 3.09830 1.83435 -159.45037 372.85924
|
|
7815.0000 -162.39973 -159.71290 2.68683 1.81863 -159.70194 360.03252
|
|
7820.0000 -162.23987 -159.64914 2.59073 1.82040 -159.67358 360.80461
|
|
7825.0000 -162.23705 -159.61500 2.62205 1.82734 -159.56249 370.53075
|
|
7830.0000 -162.92321 -159.69157 3.23165 1.82289 -159.63369 369.96256
|
|
7835.0000 -163.01429 -159.87519 3.13910 1.84061 -159.35027 380.00080
|
|
7840.0000 -162.83615 -159.81925 3.01690 1.79927 -160.01164 349.35083
|
|
7845.0000 -162.84945 -159.76509 3.08436 1.83456 -159.44710 381.58459
|
|
7850.0000 -162.53916 -159.76692 2.77224 1.83036 -159.51427 366.74603
|
|
7855.0000 -162.50645 -159.20884 3.29761 1.84351 -159.30383 386.37374
|
|
7860.0000 -162.50971 -159.33511 3.17459 1.82069 -159.66904 373.45882
|
|
7865.0000 -162.64297 -159.73571 2.90726 1.82099 -159.66422 365.34287
|
|
7870.0000 -162.89702 -159.69982 3.19720 1.82372 -159.62049 362.80895
|
|
7875.0000 -162.54994 -159.53591 3.01403 1.82030 -159.67527 364.56588
|
|
7880.0000 -162.34462 -159.41723 2.92738 1.82960 -159.52646 368.49691
|
|
7885.0000 -162.88633 -159.89241 2.99392 1.81174 -159.81218 360.58252
|
|
7890.0000 -162.76817 -159.52543 3.24274 1.80823 -159.86826 352.46118
|
|
7895.0000 -161.70572 -158.22727 3.47845 1.87875 -158.74006 415.93058
|
|
7900.0000 -162.20881 -158.83171 3.37710 1.88177 -158.69167 408.33058
|
|
7905.0000 -162.03924 -158.87646 3.16278 1.88637 -158.61811 420.78290
|
|
7910.0000 -161.77946 -158.85057 2.92889 1.85649 -159.09619 398.36924
|
|
7915.0000 -161.82156 -158.80589 3.01567 1.85848 -159.06432 397.23432
|
|
7920.0000 -162.00001 -158.78957 3.21044 1.86368 -158.98106 399.30693
|
|
7925.0000 -162.63691 -159.43920 3.19771 1.87567 -158.78922 413.99535
|
|
7930.0000 -162.42941 -159.18500 3.24441 1.83147 -159.49644 372.93805
|
|
7935.0000 -163.15135 -160.15679 2.99456 1.82110 -159.66247 366.21602
|
|
7940.0000 -162.79712 -159.73334 3.06377 1.80227 -159.96367 352.43136
|
|
7945.0000 -162.92698 -159.85521 3.07177 1.80945 -159.84877 355.24371
|
|
7950.0000 -162.90727 -160.12926 2.77801 1.81281 -159.79506 357.78166
|
|
7955.0000 -162.82018 -160.24958 2.57060 1.79041 -160.15337 335.15339
|
|
7960.0000 -162.48621 -159.66240 2.82381 1.80763 -159.87790 349.58162
|
|
7965.0000 -162.37485 -159.40664 2.96820 1.82556 -159.59099 362.89472
|
|
7970.0000 -162.09780 -159.15465 2.94316 1.82833 -159.54664 361.67290
|
|
7975.0000 -162.52335 -158.86213 3.66123 1.84494 -159.28096 383.86582
|
|
7980.0000 -162.97431 -159.45892 3.51538 1.85284 -159.15452 389.68794
|
|
7985.0000 -162.37316 -159.19738 3.17578 1.85593 -159.10515 390.37001
|
|
7990.0000 -162.19741 -159.38780 2.80962 1.85272 -159.15655 391.83435
|
|
7995.0000 -162.55636 -159.19339 3.36297 1.85796 -159.07271 393.96880
|
|
8000.0000 -162.69158 -159.93601 2.75557 1.82763 -159.55796 368.54467
|
|
FREEZING PROCESS: loop number 33 T-loop= 344.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 344.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.18893 0.44503 -0.19535
|
|
force_rgl> df(natom) 0.16454 1.25590 0.58201
|
|
8005.0000 -162.88489 -160.48990 2.39500 1.79556 -160.07109 339.00038
|
|
8010.0000 -163.20208 -160.46422 2.73786 1.77058 -160.47066 316.28523
|
|
8015.0000 -163.19242 -160.52667 2.66575 1.77078 -160.46757 318.78884
|
|
8020.0000 -163.12755 -160.24606 2.88150 1.78950 -160.16799 345.47016
|
|
8025.0000 -163.81157 -160.73966 3.07191 1.77138 -160.45791 340.75787
|
|
8030.0000 -163.21465 -160.28503 2.92962 1.76571 -160.54861 337.31621
|
|
8035.0000 -163.21739 -160.54778 2.66961 1.76981 -160.48302 338.01191
|
|
8040.0000 -163.40099 -160.72019 2.68080 1.75252 -160.75970 320.00299
|
|
8045.0000 -163.12316 -160.27025 2.85291 1.76481 -160.56311 332.99692
|
|
8050.0000 -163.20892 -160.30657 2.90235 1.79700 -160.04807 360.62912
|
|
8055.0000 -162.79758 -159.89007 2.90751 1.78914 -160.17384 355.91160
|
|
8060.0000 -162.95474 -160.26585 2.68889 1.78850 -160.18393 355.44485
|
|
8065.0000 -162.85161 -159.51203 3.33958 1.80224 -159.96416 368.05847
|
|
8070.0000 -163.38691 -160.23668 3.15023 1.79495 -160.08075 366.74807
|
|
8075.0000 -163.19669 -159.96857 3.22812 1.80180 -159.97122 368.05784
|
|
8080.0000 -162.86729 -159.88533 2.98197 1.82237 -159.64215 384.53546
|
|
8085.0000 -163.20807 -160.18132 3.02674 1.80177 -159.97165 363.76589
|
|
8090.0000 -163.05502 -160.13612 2.91890 1.80305 -159.95114 365.32833
|
|
8095.0000 -163.10885 -160.29441 2.81443 1.79625 -160.06002 357.78917
|
|
8100.0000 -163.17037 -160.70924 2.46112 1.74882 -160.81880 313.78068
|
|
8105.0000 -163.16040 -160.48807 2.67233 1.76403 -160.57550 332.45215
|
|
8110.0000 -163.15670 -160.67735 2.47935 1.77364 -160.42179 342.59138
|
|
8115.0000 -163.92914 -161.14950 2.77964 1.74683 -160.85074 316.24904
|
|
8120.0000 -163.53808 -160.98389 2.55419 1.73075 -161.10798 301.51050
|
|
8125.0000 -163.08833 -159.97377 3.11456 1.78674 -160.21215 351.15142
|
|
8130.0000 -163.10472 -160.06037 3.04435 1.80498 -159.92034 370.40603
|
|
8135.0000 -163.61748 -161.17257 2.44491 1.75431 -160.73106 326.77528
|
|
8140.0000 -163.01957 -160.47631 2.54327 1.73618 -161.02119 305.87922
|
|
8145.0000 -163.34371 -160.84411 2.49959 1.76736 -160.52218 333.15642
|
|
8150.0000 -163.26860 -160.72848 2.54012 1.73082 -161.10692 303.99700
|
|
8155.0000 -162.94055 -159.81949 3.12105 1.79614 -160.06176 355.92831
|
|
8160.0000 -163.34472 -159.94785 3.39687 1.79923 -160.01232 360.91837
|
|
8165.0000 -163.14346 -160.47029 2.67317 1.79087 -160.14604 352.76602
|
|
8170.0000 -163.22827 -159.67488 3.55339 1.80233 -159.96266 368.62209
|
|
8175.0000 -163.02350 -160.60496 2.41854 1.78320 -160.26878 346.94400
|
|
8180.0000 -163.15613 -160.46858 2.68756 1.78216 -160.28542 349.28694
|
|
8185.0000 -163.34875 -160.76328 2.58547 1.75236 -160.76223 322.16857
|
|
8190.0000 -163.21757 -160.59055 2.62702 1.76892 -160.49729 337.65171
|
|
8195.0000 -163.48235 -160.66064 2.82171 1.78287 -160.27414 349.04974
|
|
8200.0000 -163.01689 -160.06957 2.94733 1.76732 -160.52285 332.22247
|
|
8205.0000 -163.53164 -160.42434 3.10730 1.77438 -160.40996 340.14296
|
|
8210.0000 -163.10117 -160.67499 2.42618 1.77289 -160.43381 338.74822
|
|
8215.0000 -162.96052 -160.13870 2.82182 1.77673 -160.37238 342.63354
|
|
8220.0000 -162.74060 -159.90748 2.83313 1.81500 -159.75996 377.69240
|
|
8225.0000 -162.71021 -159.95124 2.75897 1.80318 -159.94919 365.54469
|
|
8230.0000 -162.95326 -160.27284 2.68041 1.80908 -159.85473 376.03798
|
|
8235.0000 -163.30375 -160.76244 2.54132 1.76936 -160.49016 339.72031
|
|
8240.0000 -163.53491 -160.46360 3.07131 1.77830 -160.34720 347.90583
|
|
8245.0000 -163.84758 -161.08043 2.76716 1.75875 -160.65994 327.47586
|
|
8250.0000 -163.18969 -159.95851 3.23117 1.75124 -160.78018 319.37918
|
|
FREEZING PROCESS: loop number 34 T-loop= 319.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 319.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.68109 2.86707 2.17324
|
|
force_rgl> df(natom) -1.05514 -3.46825 -0.94692
|
|
8255.0000 -162.76496 -160.10885 2.65610 1.80012 -159.99807 363.54909
|
|
8260.0000 -163.33214 -160.90150 2.43064 1.78352 -160.26364 352.28826
|
|
8265.0000 -163.16168 -160.41641 2.74527 1.76671 -160.53269 335.06541
|
|
8270.0000 -163.58022 -160.70911 2.87111 1.76393 -160.57717 333.52782
|
|
8275.0000 -164.06949 -160.87072 3.19877 1.73900 -160.97605 307.38701
|
|
8280.0000 -163.38914 -160.45408 2.93506 1.75288 -160.75396 321.11967
|
|
8285.0000 -163.23093 -160.53998 2.69095 1.76930 -160.49114 333.87738
|
|
8290.0000 -163.42824 -160.79193 2.63631 1.73303 -161.07154 303.02370
|
|
8295.0000 -163.07595 -160.40556 2.67038 1.76521 -160.55663 336.68229
|
|
8300.0000 -163.39769 -160.99464 2.40304 1.74252 -160.91974 315.70519
|
|
8305.0000 -163.81138 -161.39990 2.41148 1.73606 -161.02307 307.73222
|
|
8310.0000 -163.69470 -161.23567 2.45903 1.71525 -161.35593 287.39188
|
|
8315.0000 -163.28582 -160.28756 2.99825 1.77010 -160.47845 338.15046
|
|
8320.0000 -163.41983 -160.41125 3.00858 1.76638 -160.53784 332.11089
|
|
8325.0000 -163.49990 -160.30872 3.19119 1.77863 -160.34194 347.05780
|
|
8330.0000 -163.23368 -160.71998 2.51370 1.75207 -160.76686 315.55909
|
|
8335.0000 -163.19625 -160.65906 2.53720 1.76620 -160.54075 331.67105
|
|
8340.0000 -163.53714 -161.23256 2.30459 1.75185 -160.77040 318.37026
|
|
8345.0000 -163.84098 -161.09895 2.74203 1.72541 -161.19340 297.64083
|
|
8350.0000 -163.20503 -160.70242 2.50261 1.74225 -160.92399 313.71398
|
|
8355.0000 -163.91199 -161.19590 2.71609 1.73229 -161.08332 303.56018
|
|
8360.0000 -163.02474 -160.33061 2.69413 1.75904 -160.65536 326.86217
|
|
8365.0000 -163.10428 -160.37373 2.73055 1.77737 -160.36208 339.58441
|
|
8370.0000 -163.69899 -160.77422 2.92477 1.76852 -160.50373 335.04994
|
|
8375.0000 -163.11860 -160.84103 2.27757 1.74084 -160.94658 304.26203
|
|
8380.0000 -163.27238 -160.58447 2.68791 1.77930 -160.33128 344.46102
|
|
8385.0000 -162.98228 -160.21063 2.77164 1.76012 -160.63807 328.58893
|
|
8390.0000 -163.61899 -160.32947 3.28952 1.78946 -160.16868 351.40806
|
|
8395.0000 -163.17034 -160.39486 2.77548 1.79590 -160.06562 362.61780
|
|
8400.0000 -163.05928 -160.14835 2.91093 1.78298 -160.27237 343.81338
|
|
8405.0000 -163.35889 -160.49763 2.86126 1.77732 -160.36288 343.62295
|
|
8410.0000 -163.37823 -160.54769 2.83054 1.78325 -160.26795 348.71689
|
|
8415.0000 -163.06590 -160.28139 2.78450 1.77487 -160.40203 339.34853
|
|
8420.0000 -163.19639 -160.82282 2.37357 1.77164 -160.45378 345.63685
|
|
8425.0000 -163.43002 -160.92734 2.50268 1.76479 -160.56334 335.60269
|
|
8430.0000 -163.32101 -160.88756 2.43345 1.73370 -161.06074 304.13494
|
|
8435.0000 -163.27918 -160.94065 2.33853 1.75125 -160.78001 315.62478
|
|
8440.0000 -163.39153 -161.00318 2.38834 1.73041 -161.11350 299.61093
|
|
8445.0000 -163.11506 -160.50745 2.60761 1.75692 -160.68932 326.40369
|
|
8450.0000 -163.46186 -160.86350 2.59836 1.74907 -160.81495 316.30255
|
|
8455.0000 -163.56619 -161.16359 2.40260 1.71560 -161.35044 288.59583
|
|
8460.0000 -163.55610 -160.79929 2.75681 1.74684 -160.85060 315.65899
|
|
8465.0000 -163.30276 -160.68750 2.61527 1.76648 -160.53630 336.67344
|
|
8470.0000 -163.20472 -160.98920 2.21553 1.75563 -160.70994 325.64823
|
|
8475.0000 -163.56265 -160.62435 2.93830 1.76377 -160.57969 329.53507
|
|
8480.0000 -163.17779 -160.89446 2.28333 1.75805 -160.67115 328.78391
|
|
8485.0000 -163.57456 -160.65103 2.92353 1.74453 -160.88746 314.77607
|
|
8490.0000 -163.33166 -159.83369 3.49798 1.78136 -160.29825 347.55145
|
|
8495.0000 -163.34123 -160.80085 2.54038 1.78025 -160.31601 347.77250
|
|
8500.0000 -163.51816 -161.02004 2.49812 1.74814 -160.82974 317.73301
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 15 [min], 3.9419530 [s].
|
|
main_MD> Deallocating global variables
|