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_76.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 = 76 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: 76 7600
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main_MD> Size of nv and nvoiz: 76 7600
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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 = 76
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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> 1.1247478670624688E-002 2.9984054817516815E-003 7.4018861304494601E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27242681583874839 0.32405016685075322 0.30997979624761723 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6488297939666512E-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) 0.90405 1.48158 -1.06299
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force_rgl> df(natom) 0.26451 0.59947 0.75277
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preparo> THERMALIZATION PROCESS AT 1152.1480799665874
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -166.14611053437145 12.595958783198457 -178.74206931756990 6.8413177048574426E-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= 1130.0000000000000
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main_MD> interactions number 1 at Temperature= 1130.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.99740 0.62405 -0.75053
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force_rgl> df(natom) 2.21255 2.12678 2.03314
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5.0000 -180.14139 -167.82377 12.31761 3.21559 -166.50515 1184.00924
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10.0000 -181.49449 -170.27679 11.21770 3.06715 -169.16849 1164.97866
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15.0000 -181.60818 -169.81512 11.79305 2.99016 -170.54986 1065.40369
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20.0000 -178.73288 -169.08544 9.64744 3.07616 -169.00690 1139.65057
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25.0000 -181.35907 -171.23433 10.12474 2.96496 -171.00208 1106.77779
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30.0000 -179.98991 -169.33945 10.65047 3.06262 -169.24985 1130.33974
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35.0000 -179.43234 -167.45663 11.97571 3.05601 -169.36846 1131.36036
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40.0000 -178.81512 -167.26028 11.55484 3.19363 -166.89916 1222.58379
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45.0000 -183.60667 -169.91504 13.69163 3.13387 -167.97152 1194.95758
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50.0000 -181.52691 -170.97326 10.55365 2.93407 -171.55629 1029.33125
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55.0000 -181.12484 -169.56096 11.56388 3.00711 -170.24584 1093.54309
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60.0000 -180.11527 -169.34513 10.77014 3.04884 -169.49712 1142.04761
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65.0000 -179.48365 -169.51588 9.96777 3.02167 -169.98463 1101.36285
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70.0000 -178.99389 -166.86623 12.12765 3.14489 -167.77378 1172.73147
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75.0000 -181.66285 -170.41933 11.24352 3.06803 -169.15273 1128.59538
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80.0000 -180.60418 -168.60373 12.00045 3.04623 -169.54385 1146.39839
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85.0000 -177.98066 -167.35901 10.62165 3.13609 -167.93164 1151.40285
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90.0000 -180.75435 -166.46178 14.29257 3.21321 -166.54787 1227.48336
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95.0000 -179.40006 -168.83507 10.56499 3.09514 -168.66630 1143.64232
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100.0000 -178.04351 -166.56131 11.48221 3.10834 -168.42956 1148.49375
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105.0000 -181.28730 -168.42105 12.86625 3.09841 -168.60774 1150.87461
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110.0000 -180.21985 -169.39808 10.82177 3.02602 -169.90646 1091.57468
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115.0000 -181.59965 -169.67282 11.92683 3.00960 -170.20114 1091.54636
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120.0000 -180.48314 -167.98522 12.49793 3.08556 -168.83832 1148.52460
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125.0000 -179.29100 -167.95848 11.33251 3.12117 -168.19927 1172.95205
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130.0000 -181.00374 -169.96056 11.04318 3.07845 -168.96589 1128.42877
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135.0000 -179.59772 -167.57911 12.01861 3.09749 -168.62423 1178.88770
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140.0000 -177.34518 -167.33792 10.00726 3.13086 -168.02553 1155.09774
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145.0000 -181.35295 -171.13915 10.21380 3.04221 -169.61606 1107.17191
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150.0000 -180.65373 -169.75856 10.89516 3.04175 -169.62423 1105.81337
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155.0000 -181.97358 -167.72259 14.25099 3.08393 -168.86752 1139.24582
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160.0000 -178.94639 -168.41208 10.53431 3.17892 -167.16317 1237.83638
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165.0000 -179.66547 -169.13361 10.53187 3.11744 -168.26635 1176.68909
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170.0000 -178.78807 -169.63697 9.15110 3.08059 -168.92750 1129.40967
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175.0000 -181.76097 -171.22198 10.53900 2.96497 -171.00197 1066.48545
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180.0000 -180.40370 -170.31657 10.08713 3.04024 -169.65133 1142.95268
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185.0000 -181.43474 -169.97122 11.46352 3.10066 -168.56736 1130.38909
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190.0000 -183.50043 -170.48820 13.01223 2.98807 -170.58743 1074.25924
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195.0000 -177.94061 -166.90439 11.03621 3.09880 -168.60077 1115.00881
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200.0000 -177.33940 -167.04401 10.29539 3.19387 -166.89497 1201.52404
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205.0000 -176.85778 -164.13984 12.71794 3.27581 -165.42484 1262.02769
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210.0000 -176.47569 -162.88555 13.59014 3.38179 -163.52316 1336.11378
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215.0000 -180.49061 -168.90201 11.58860 3.25074 -165.87459 1249.24823
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220.0000 -178.88554 -167.54220 11.34335 3.10253 -168.53375 1152.44446
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225.0000 -178.45845 -169.26877 9.18967 3.08999 -168.75886 1126.19766
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230.0000 -180.48932 -168.57103 11.91829 3.01329 -170.13501 1065.80004
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235.0000 -179.53291 -169.09368 10.43923 3.07487 -169.02999 1108.27180
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240.0000 -181.38454 -169.30730 12.07724 3.05219 -169.43706 1125.43841
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245.0000 -180.08282 -169.06193 11.02089 3.05489 -169.38863 1134.74084
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250.0000 -178.13122 -167.15995 10.97127 3.07511 -169.02574 1131.11754
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FREEZING PROCESS: loop number 2 T-loop= 1105.0000000000000
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main_MD> interactions number 2 at Temperature= 1105.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.45110 -0.42939 -2.56717
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force_rgl> df(natom) 1.83226 0.65380 0.11924
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255.0000 -178.63688 -166.68229 11.95460 3.22710 -166.29873 1219.96262
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260.0000 -179.80859 -169.86019 9.94840 3.09264 -168.71125 1100.57678
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265.0000 -182.54093 -172.94042 9.60050 2.95035 -171.26416 1024.49610
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270.0000 -181.09378 -169.56490 11.52888 2.99645 -170.43717 1083.66263
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275.0000 -181.97852 -170.41319 11.56533 3.04233 -169.61390 1141.38105
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280.0000 -181.42960 -171.39347 10.03613 3.00471 -170.28884 1086.51864
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285.0000 -182.28474 -170.05105 12.23369 2.91290 -171.93623 1036.00082
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290.0000 -182.59686 -171.88536 10.71150 2.95197 -171.23514 1060.40262
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295.0000 -183.46341 -171.64367 11.81973 2.92999 -171.62961 1025.10671
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300.0000 -180.98374 -170.25577 10.72797 2.92539 -171.71201 1055.14552
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305.0000 -180.54985 -170.25410 10.29576 3.02430 -169.93732 1085.55317
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310.0000 -181.13113 -171.71688 9.41425 2.95830 -171.12156 1023.27967
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315.0000 -182.57561 -172.85134 9.72427 2.92232 -171.76723 1029.05097
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320.0000 -180.05122 -171.29290 8.75833 2.93041 -171.62205 1045.70230
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325.0000 -180.71548 -169.54608 11.16940 2.96579 -170.98724 1047.45100
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330.0000 -182.30618 -171.61264 10.69354 2.98009 -170.73068 1085.98950
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335.0000 -182.60740 -171.25274 11.35467 2.90641 -172.05267 1018.05762
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340.0000 -180.65174 -170.26325 10.38849 2.98403 -170.65994 1065.56578
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345.0000 -182.91749 -171.16154 11.75595 2.97598 -170.80441 1050.26036
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350.0000 -180.25882 -170.83399 9.42482 2.95047 -171.26200 1052.13601
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355.0000 -179.85956 -168.92739 10.93218 3.08346 -168.87586 1140.34597
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360.0000 -180.61059 -171.04907 9.56152 2.98413 -170.65819 1082.99223
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365.0000 -180.28534 -170.29209 9.99325 2.96239 -171.04816 1051.67790
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370.0000 -179.51298 -168.30559 11.20740 3.06932 -169.12972 1146.07056
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375.0000 -180.19628 -167.43770 12.75859 3.07901 -168.95579 1124.07789
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380.0000 -179.05985 -167.77419 11.28566 3.16177 -167.47089 1154.19836
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385.0000 -179.16417 -169.44232 9.72185 3.14642 -167.74638 1156.45300
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390.0000 -179.07676 -166.66026 12.41649 3.15032 -167.67631 1148.62155
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395.0000 -176.96087 -166.89009 10.07079 3.14712 -167.73381 1183.35375
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400.0000 -178.21296 -167.83989 10.37307 3.10323 -168.52121 1103.88302
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405.0000 -180.27461 -169.80426 10.47036 3.07396 -169.04644 1122.35424
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410.0000 -180.28260 -169.57320 10.70940 3.05630 -169.36334 1106.90937
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415.0000 -180.76741 -170.09210 10.67532 3.04710 -169.52839 1122.66857
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420.0000 -180.81749 -170.51069 10.30679 3.00460 -170.29084 1111.85680
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425.0000 -181.26341 -169.78855 11.47486 3.00248 -170.32890 1083.80368
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430.0000 -180.93088 -169.87551 11.05537 3.04777 -169.51631 1137.13841
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435.0000 -181.39123 -169.64615 11.74508 3.08659 -168.81974 1135.85605
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440.0000 -180.62373 -171.02547 9.59826 2.96733 -170.95951 1049.28604
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445.0000 -179.74654 -169.14860 10.59794 3.07806 -168.97287 1110.55456
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450.0000 -179.05827 -168.78334 10.27493 3.05743 -169.34306 1136.77231
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455.0000 -179.28417 -168.87406 10.41011 3.09587 -168.65328 1132.24370
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460.0000 -179.25565 -167.73135 11.52430 3.13942 -167.87182 1146.13826
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465.0000 -180.71035 -168.05940 12.65095 3.11230 -168.35847 1167.14462
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470.0000 -180.97254 -169.33923 11.63331 3.11877 -168.24234 1170.22734
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475.0000 -181.07667 -170.68136 10.39530 3.03550 -169.73644 1114.85540
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480.0000 -180.81940 -170.95644 9.86297 3.00127 -170.35060 1096.70955
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485.0000 -179.85184 -169.03327 10.81858 3.05068 -169.46407 1091.55236
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490.0000 -184.19576 -173.34571 10.85005 2.95840 -171.11986 1046.69144
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495.0000 -182.52075 -172.65628 9.86447 2.86229 -172.84414 1016.18404
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500.0000 -179.84974 -169.54409 10.30566 2.97493 -170.82322 1079.34808
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FREEZING PROCESS: loop number 3 T-loop= 1080.0000000000000
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main_MD> interactions number 3 at Temperature= 1080.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.70693 -0.66783 2.03761
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force_rgl> df(natom) 1.87688 0.55653 0.17892
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505.0000 -179.98968 -169.71524 10.27445 3.05325 -169.41798 1129.52568
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510.0000 -182.98944 -171.23801 11.75143 2.99345 -170.49100 1111.57226
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515.0000 -181.80293 -170.20058 11.60235 3.00282 -170.32287 1104.90262
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520.0000 -182.73289 -171.65665 11.07624 2.97947 -170.74173 1074.73110
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525.0000 -181.47772 -171.24791 10.22981 2.97047 -170.90321 1074.25308
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530.0000 -181.15640 -169.79485 11.36155 2.97096 -170.89442 1077.01826
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535.0000 -177.33062 -168.19318 9.13744 3.06835 -169.14712 1144.26221
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540.0000 -180.03651 -169.64609 10.39042 3.13536 -167.94470 1177.41733
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545.0000 -180.07805 -169.97953 10.09852 3.03313 -169.77903 1127.84253
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550.0000 -179.88716 -167.89075 11.99641 3.03102 -169.81685 1116.98410
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555.0000 -180.73682 -169.36037 11.37645 3.08750 -168.80347 1123.38023
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560.0000 -177.91230 -169.07929 8.83301 3.07154 -169.08981 1137.40922
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565.0000 -180.31996 -168.45681 11.86315 3.12397 -168.14906 1170.42345
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|
570.0000 -182.15539 -173.11841 9.03698 2.95597 -171.16332 1049.12370
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575.0000 -181.02962 -172.57953 8.45008 2.93210 -171.59173 1055.16465
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|
580.0000 -180.02169 -170.21923 9.80246 3.01636 -170.07988 1082.12478
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585.0000 -181.61362 -170.92768 10.68595 2.93364 -171.56403 1027.88378
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|
590.0000 -182.00722 -169.79761 12.20961 3.01702 -170.06807 1101.62935
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|
595.0000 -182.63746 -171.82533 10.81213 2.94627 -171.33736 1055.42815
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|
600.0000 -180.29454 -170.68632 9.60823 2.99491 -170.46475 1087.23620
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|
605.0000 -182.29659 -171.74603 10.55056 2.99489 -170.46512 1082.35393
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|
610.0000 -182.12000 -172.32576 9.79424 2.91939 -171.81977 1035.24417
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|
615.0000 -182.04758 -171.87619 10.17140 2.90989 -171.99012 1014.71869
|
|
620.0000 -181.24391 -172.00866 9.23525 2.92185 -171.77565 1045.15579
|
|
625.0000 -181.78938 -169.09869 12.69069 3.02211 -169.97667 1126.03752
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|
630.0000 -179.21011 -170.25850 8.95162 3.06246 -169.25266 1107.80405
|
|
635.0000 -181.26046 -171.84616 9.41429 2.97533 -170.81599 1051.62331
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|
640.0000 -179.96636 -168.50427 11.46209 2.97697 -170.78657 1062.64480
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|
645.0000 -181.95963 -172.27109 9.68854 2.98586 -170.62717 1062.04365
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650.0000 -181.50147 -170.48762 11.01385 2.90877 -172.01028 1017.40697
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|
655.0000 -181.78396 -171.87830 9.90566 2.98649 -170.61580 1093.46378
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|
660.0000 -179.42382 -170.47837 8.94545 2.94339 -171.38907 1083.66029
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|
665.0000 -180.73404 -169.86880 10.86524 3.05524 -169.38235 1092.03500
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|
670.0000 -178.68786 -167.55936 11.12850 3.04251 -169.61069 1085.07208
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|
675.0000 -183.35890 -172.60372 10.75518 3.07102 -169.09916 1131.28088
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|
680.0000 -183.89668 -172.64104 11.25564 2.90953 -171.99657 1028.18501
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|
685.0000 -182.73014 -171.07478 11.65536 2.92441 -171.72962 1033.44054
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|
690.0000 -181.14862 -171.03308 10.11554 2.94452 -171.36888 1056.71529
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|
695.0000 -178.41476 -168.33475 10.08001 3.01228 -170.15309 1099.01578
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|
700.0000 -180.58115 -168.92919 11.65196 3.06972 -169.12251 1145.94476
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|
705.0000 -180.98576 -170.99298 9.99278 2.99309 -170.49741 1077.91047
|
|
710.0000 -181.23664 -169.70422 11.53242 2.96712 -170.96337 1051.89655
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|
715.0000 -181.04520 -171.60790 9.43730 3.02588 -169.90906 1088.49560
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|
720.0000 -181.91295 -169.71643 12.19651 3.00894 -170.21296 1083.59794
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|
725.0000 -179.94680 -168.67353 11.27327 3.04711 -169.52805 1122.69459
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|
730.0000 -180.14363 -167.73793 12.40570 3.09899 -168.59725 1155.77274
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|
735.0000 -179.46828 -168.43720 11.03108 3.14128 -167.83846 1168.05235
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|
740.0000 -180.00500 -169.34299 10.66201 3.08169 -168.90773 1136.25667
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|
745.0000 -181.21636 -170.00631 11.21005 3.04968 -169.48206 1122.80508
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750.0000 -181.18435 -170.32885 10.85551 3.03925 -169.66916 1116.42280
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FREEZING PROCESS: loop number 4 T-loop= 1055.0000000000000
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main_MD> interactions number 4 at Temperature= 1055.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.23518 0.12091 -0.06397
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force_rgl> df(natom) -0.50134 4.56834 0.13277
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|
755.0000 -181.06315 -171.66207 9.40107 2.92756 -171.67310 1035.25868
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|
760.0000 -181.06481 -171.58127 9.48354 2.92138 -171.78408 1031.84254
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|
765.0000 -182.45586 -172.38467 10.07118 2.91920 -171.82320 1005.64812
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|
770.0000 -184.34911 -173.75367 10.59543 2.85028 -173.05972 987.79983
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775.0000 -182.45558 -171.77568 10.67990 2.89590 -172.24110 1024.00836
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|
780.0000 -179.86233 -170.10856 9.75377 2.99906 -170.39028 1084.46134
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|
785.0000 -182.01653 -172.89002 9.12651 2.86316 -172.82870 1017.42198
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|
790.0000 -182.54014 -173.16136 9.37877 2.83677 -173.30209 963.54542
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795.0000 -183.36513 -172.48864 10.87648 2.84974 -173.06939 983.43767
|
|
800.0000 -181.85918 -173.88242 7.97677 2.85348 -173.00231 1001.28873
|
|
805.0000 -180.13851 -170.20505 9.93346 2.90030 -172.16219 1036.50172
|
|
810.0000 -180.75664 -170.76729 9.98935 3.04530 -169.56063 1123.99534
|
|
815.0000 -180.49907 -168.98357 11.51550 3.06375 -169.22950 1145.12813
|
|
820.0000 -180.94922 -169.83960 11.10961 3.02672 -169.89391 1075.08154
|
|
825.0000 -178.46274 -168.63078 9.83196 3.06871 -169.14063 1144.55211
|
|
830.0000 -182.23633 -171.94729 10.28903 2.96350 -171.02829 1059.72760
|
|
835.0000 -179.57077 -169.17251 10.39827 2.93728 -171.49868 1020.96595
|
|
840.0000 -179.23019 -168.14193 11.08826 3.07243 -169.07380 1135.92589
|
|
845.0000 -180.16980 -168.64432 11.52547 3.07544 -169.01987 1095.19228
|
|
850.0000 -181.33087 -169.97594 11.35493 3.08202 -168.90169 1135.38558
|
|
855.0000 -179.40338 -168.22063 11.18275 3.07041 -169.11005 1123.28631
|
|
860.0000 -181.89473 -168.98640 12.90833 3.16053 -167.49312 1177.89506
|
|
865.0000 -181.22247 -171.87217 9.35030 2.96457 -171.00910 1079.26863
|
|
870.0000 -182.19533 -171.69333 10.50200 2.95664 -171.15139 1048.82202
|
|
875.0000 -182.35398 -171.99656 10.35742 2.89058 -172.33669 1031.99239
|
|
880.0000 -182.36244 -172.04371 10.31873 2.92329 -171.74976 1043.19847
|
|
885.0000 -179.28051 -168.13479 11.14572 2.96714 -170.96291 1061.99022
|
|
890.0000 -180.44151 -168.61773 11.82377 3.05598 -169.36891 1115.21746
|
|
895.0000 -179.50431 -169.32523 10.17908 3.04826 -169.50747 1097.69704
|
|
900.0000 -178.23733 -167.19963 11.03770 3.15403 -167.60976 1133.49530
|
|
905.0000 -180.84555 -169.27688 11.56867 3.04414 -169.58137 1070.15736
|
|
910.0000 -182.25207 -170.63235 11.61973 3.03676 -169.71391 1123.47119
|
|
915.0000 -182.38635 -171.71507 10.67127 2.97611 -170.80200 1061.33172
|
|
920.0000 -181.74364 -171.51285 10.23079 2.94696 -171.32500 1047.59709
|
|
925.0000 -181.91494 -172.36650 9.54844 2.86248 -172.84088 977.92941
|
|
930.0000 -182.54127 -174.04685 8.49442 2.88005 -172.52549 986.39013
|
|
935.0000 -182.21078 -171.65778 10.55300 2.85887 -172.90563 988.14872
|
|
940.0000 -181.88723 -172.29563 9.59160 2.92859 -171.65457 1041.42110
|
|
945.0000 -180.87664 -171.49129 9.38534 2.90062 -172.15651 998.45401
|
|
950.0000 -181.76054 -169.89319 11.86735 3.01813 -170.04813 1117.82722
|
|
955.0000 -179.35796 -168.02010 11.33786 3.05244 -169.43252 1134.95241
|
|
960.0000 -178.21801 -167.72690 10.49111 3.12038 -168.21353 1167.98073
|
|
965.0000 -178.06549 -165.86264 12.20285 3.20261 -166.73821 1202.80501
|
|
970.0000 -179.91647 -169.44035 10.47612 3.08926 -168.77189 1155.56550
|
|
975.0000 -184.91065 -173.23358 11.67707 2.94902 -171.28813 1023.46401
|
|
980.0000 -182.99252 -171.50713 11.48539 2.89062 -172.33591 1022.28050
|
|
985.0000 -182.49395 -173.15088 9.34307 2.88063 -172.51509 1037.30572
|
|
990.0000 -182.74053 -172.37287 10.36766 2.89650 -172.23040 1016.74235
|
|
995.0000 -182.38001 -173.92982 8.45018 2.81631 -173.66913 952.04577
|
|
1000.0000 -183.79000 -174.75697 9.03303 2.80617 -173.85114 960.85566
|
|
FREEZING PROCESS: loop number 5 T-loop= 1030.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1030.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.27101 0.81398 0.53917
|
|
force_rgl> df(natom) -1.20445 0.61786 0.93877
|
|
1005.0000 -182.32770 -173.66686 8.66085 2.73991 -175.03991 902.55063
|
|
1010.0000 -182.92061 -173.35259 9.56802 2.84219 -173.20478 968.92760
|
|
1015.0000 -180.64355 -171.45003 9.19352 2.89903 -172.18496 1004.33472
|
|
1020.0000 -180.16967 -170.15612 10.01355 2.93642 -171.51423 1037.60045
|
|
1025.0000 -181.21103 -171.05774 10.15329 2.99249 -170.50820 1080.35013
|
|
1030.0000 -179.74727 -170.65176 9.09551 2.97549 -170.81324 1051.51961
|
|
1035.0000 -182.60518 -172.50474 10.10044 2.92199 -171.77300 1025.07178
|
|
1040.0000 -182.73132 -173.79243 8.93889 2.86329 -172.82634 982.30097
|
|
1045.0000 -183.97595 -174.89568 9.08027 2.80452 -173.88076 957.09014
|
|
1050.0000 -183.73047 -174.84854 8.88193 2.75323 -174.80102 937.14166
|
|
1055.0000 -183.40830 -174.68035 8.72795 2.77532 -174.40461 935.40016
|
|
1060.0000 -182.58649 -172.98285 9.60364 2.79364 -174.07592 948.66223
|
|
1065.0000 -181.28406 -171.25275 10.03131 2.89145 -172.32110 1008.02466
|
|
1070.0000 -180.92755 -171.49060 9.43695 2.91553 -171.88898 1036.89199
|
|
1075.0000 -182.44378 -173.83306 8.61072 2.84109 -173.22457 988.98706
|
|
1080.0000 -182.54126 -174.46529 8.07597 2.81082 -173.76778 958.56913
|
|
1085.0000 -181.92639 -172.45179 9.47459 2.80465 -173.87833 961.04271
|
|
1090.0000 -183.19549 -172.73682 10.45867 2.85598 -172.95736 993.72800
|
|
1095.0000 -181.52472 -171.32752 10.19720 2.94852 -171.29705 1025.64793
|
|
1100.0000 -180.40807 -169.34572 11.06235 3.01207 -170.15678 1120.32942
|
|
1105.0000 -180.56442 -169.87684 10.68757 3.01950 -170.02351 1111.18252
|
|
1110.0000 -180.82407 -169.21364 11.61042 3.05963 -169.30346 1088.52441
|
|
1115.0000 -180.06460 -169.30822 10.75639 3.07488 -169.02991 1149.91122
|
|
1120.0000 -180.26408 -169.71404 10.55004 2.99511 -170.46108 1077.55448
|
|
1125.0000 -181.28601 -171.09592 10.19009 3.01440 -170.11508 1092.46182
|
|
1130.0000 -180.42274 -171.82979 8.59295 2.95367 -171.20467 1005.61337
|
|
1135.0000 -183.10776 -172.26583 10.84193 2.87391 -172.63573 996.58783
|
|
1140.0000 -181.40788 -170.93142 10.47645 2.88393 -172.45588 995.34092
|
|
1145.0000 -181.70348 -172.09146 9.61201 2.93549 -171.53091 1046.65178
|
|
1150.0000 -183.24994 -172.80027 10.44966 2.87813 -172.55993 1015.20902
|
|
1155.0000 -183.79729 -174.02702 9.77026 2.76523 -174.58577 935.26618
|
|
1160.0000 -182.07739 -172.55240 9.52498 2.79975 -173.96627 938.86918
|
|
1165.0000 -181.89652 -171.07443 10.82209 2.87675 -172.58469 1016.57900
|
|
1170.0000 -181.72578 -172.48669 9.23909 2.90940 -171.99904 1025.82729
|
|
1175.0000 -181.11142 -170.64704 10.46437 2.93647 -171.51328 1040.46682
|
|
1180.0000 -182.49563 -173.04681 9.44883 2.86811 -172.73973 998.73072
|
|
1185.0000 -180.71239 -172.21390 8.49849 2.88959 -172.35434 994.69625
|
|
1190.0000 -183.15271 -173.74703 9.40568 2.86545 -172.78744 961.41891
|
|
1195.0000 -181.91883 -170.42111 11.49773 2.90377 -172.09991 1026.23163
|
|
1200.0000 -181.36771 -171.41747 9.95024 2.94320 -171.39245 1057.95555
|
|
1205.0000 -183.63629 -173.94926 9.68703 2.86889 -172.72577 988.06832
|
|
1210.0000 -183.76811 -173.91038 9.85772 2.86360 -172.82080 1014.41560
|
|
1215.0000 -182.90852 -173.56268 9.34585 2.87188 -172.67221 1019.02565
|
|
1220.0000 -182.88928 -172.85008 10.03920 2.82826 -173.45482 975.00720
|
|
1225.0000 -180.10604 -171.77396 8.33207 2.92919 -171.64381 1060.47789
|
|
1230.0000 -182.51886 -174.28528 8.23357 2.79804 -173.99699 955.04133
|
|
1235.0000 -183.76101 -174.30428 9.45673 2.80405 -173.88919 984.94949
|
|
1240.0000 -183.37905 -173.45969 9.91936 2.80667 -173.84211 966.48636
|
|
1245.0000 -183.87458 -174.41387 9.46071 2.82696 -173.47820 972.75504
|
|
1250.0000 -182.35549 -173.11793 9.23755 2.83052 -173.41427 950.53876
|
|
FREEZING PROCESS: loop number 6 T-loop= 1005.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1005.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.90470 3.11897 -1.06715
|
|
force_rgl> df(natom) -0.87478 -2.31048 2.82669
|
|
1255.0000 -182.13629 -172.11471 10.02157 2.93548 -171.53108 1036.82843
|
|
1260.0000 -182.55922 -173.86752 8.69170 2.85630 -172.95171 995.41856
|
|
1265.0000 -182.62615 -172.02981 10.59634 2.92334 -171.74880 1034.77508
|
|
1270.0000 -183.44398 -172.58809 10.85589 2.92350 -171.74594 1053.91556
|
|
1275.0000 -182.39232 -172.44187 9.95045 2.87391 -172.63567 986.16443
|
|
1280.0000 -184.21359 -173.94930 10.26429 2.87502 -172.61578 1000.04619
|
|
1285.0000 -181.48739 -170.85948 10.62791 2.87910 -172.54263 1006.56690
|
|
1290.0000 -183.54768 -173.48714 10.06054 2.85681 -172.94253 981.54518
|
|
1295.0000 -181.72547 -171.28369 10.44179 2.85807 -172.91998 1003.75390
|
|
1300.0000 -180.90353 -170.68234 10.22119 2.89550 -172.24838 992.83123
|
|
1305.0000 -182.53492 -171.41158 11.12335 2.96047 -171.08256 1075.91249
|
|
1310.0000 -180.86583 -171.09823 9.76760 2.90624 -172.05573 1065.03059
|
|
1315.0000 -179.91625 -169.36830 10.54795 2.97955 -170.74039 1072.21587
|
|
1320.0000 -180.43657 -169.64066 10.79590 2.99543 -170.45538 1095.84375
|
|
1325.0000 -184.71301 -175.39785 9.31516 2.90866 -172.01226 1005.71634
|
|
1330.0000 -183.22952 -174.28731 8.94221 2.76184 -174.64654 936.33372
|
|
1335.0000 -184.20379 -174.87213 9.33165 2.80165 -173.93224 948.61154
|
|
1340.0000 -182.75958 -174.04622 8.71336 2.76798 -174.53627 950.31044
|
|
1345.0000 -183.09775 -173.18655 9.91120 2.83781 -173.28344 995.83803
|
|
1350.0000 -180.80529 -170.40741 10.39788 2.88620 -172.41519 987.92132
|
|
1355.0000 -181.65082 -171.37943 10.27139 2.99198 -170.51737 1068.34403
|
|
1360.0000 -178.97344 -170.10205 8.87139 3.03731 -169.70388 1088.55919
|
|
1365.0000 -180.59503 -171.91391 8.68112 2.96843 -170.93992 1067.97756
|
|
1370.0000 -182.24495 -171.23439 11.01056 2.91249 -171.94353 1004.97058
|
|
1375.0000 -183.77733 -173.97475 9.80258 2.83652 -173.30666 999.90887
|
|
1380.0000 -182.56095 -172.86180 9.69915 2.86050 -172.87630 1003.54138
|
|
1385.0000 -183.17934 -173.43516 9.74418 2.84371 -173.17764 977.91197
|
|
1390.0000 -184.81629 -174.73679 10.07951 2.84591 -173.13816 999.12039
|
|
1395.0000 -183.29935 -173.30001 9.99933 2.77871 -174.34375 940.27052
|
|
1400.0000 -183.71588 -174.47737 9.23850 2.80685 -173.83892 939.76009
|
|
1405.0000 -181.88579 -172.18161 9.70418 2.81153 -173.75501 942.95387
|
|
1410.0000 -182.45505 -171.23998 11.21508 2.90933 -172.00022 1032.31172
|
|
1415.0000 -183.22138 -173.97506 9.24631 2.83452 -173.34251 991.80883
|
|
1420.0000 -182.48402 -172.27349 10.21054 2.86895 -172.72476 987.99814
|
|
1425.0000 -180.34114 -170.19801 10.14313 2.94975 -171.27501 1043.56727
|
|
1430.0000 -180.64814 -169.54296 11.10517 2.99050 -170.54382 1086.99111
|
|
1435.0000 -182.02183 -173.92138 8.10046 2.95175 -171.23911 1051.47995
|
|
1440.0000 -183.12004 -173.46811 9.65193 2.83559 -173.32321 989.57297
|
|
1445.0000 -183.73961 -174.26727 9.47234 2.78633 -174.20713 924.34042
|
|
1450.0000 -183.29146 -172.27655 11.01491 2.82129 -173.57991 962.66776
|
|
1455.0000 -181.02890 -170.05406 10.97484 2.97731 -170.78048 1095.87701
|
|
1460.0000 -181.59024 -172.12158 9.46866 2.99880 -170.39498 1082.85916
|
|
1465.0000 -183.11358 -171.58312 11.53046 2.97975 -170.73677 1088.60230
|
|
1470.0000 -181.84400 -170.24563 11.59837 2.99463 -170.46981 1082.23641
|
|
1475.0000 -181.13831 -169.79145 11.34686 3.00657 -170.25543 1089.62680
|
|
1480.0000 -182.31376 -172.34732 9.96644 2.97163 -170.88246 1052.36245
|
|
1485.0000 -180.81937 -172.14529 8.67408 2.91565 -171.88685 1028.22812
|
|
1490.0000 -183.66209 -172.36098 11.30111 2.93822 -171.48195 1030.45228
|
|
1495.0000 -182.40396 -173.32615 9.07781 2.86696 -172.76045 1017.19303
|
|
1500.0000 -184.05827 -173.85631 10.20196 2.79019 -174.13792 975.01674
|
|
FREEZING PROCESS: loop number 7 T-loop= 980.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 980.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.19020 -3.10222 0.80071
|
|
force_rgl> df(natom) 3.31087 0.41102 -2.87073
|
|
1505.0000 -184.17877 -175.07932 9.09945 2.73259 -175.17136 914.60626
|
|
1510.0000 -182.45764 -173.71591 8.74173 2.79797 -173.99832 950.93280
|
|
1515.0000 -183.46648 -174.35013 9.11635 2.78534 -174.22489 921.30650
|
|
1520.0000 -181.33888 -171.37538 9.96350 2.90225 -172.12718 984.45996
|
|
1525.0000 -184.40301 -175.74848 8.65453 2.83297 -173.37026 970.33714
|
|
1530.0000 -181.60407 -172.81214 8.79193 2.79725 -174.01110 967.98794
|
|
1535.0000 -180.88839 -171.52529 9.36310 2.88579 -172.42258 1014.76623
|
|
1540.0000 -181.04460 -169.91214 11.13247 2.92420 -171.73342 1016.22522
|
|
1545.0000 -185.34787 -175.68678 9.66109 2.84859 -173.09010 989.15895
|
|
1550.0000 -183.22976 -174.40907 8.82069 2.75998 -174.67994 936.74928
|
|
1555.0000 -181.95356 -172.23557 9.71799 2.85742 -172.93164 995.40105
|
|
1560.0000 -181.22287 -172.04052 9.18235 2.92827 -171.66042 1050.19300
|
|
1565.0000 -182.38275 -171.71579 10.66696 2.91380 -171.92008 1030.70927
|
|
1570.0000 -181.24462 -172.81372 8.43090 2.88010 -172.52459 995.60480
|
|
1575.0000 -182.05943 -172.44544 9.61399 2.87051 -172.69680 973.39354
|
|
1580.0000 -183.40443 -175.34545 8.05898 2.78125 -174.29824 924.91641
|
|
1585.0000 -182.21622 -174.36454 7.85168 2.75657 -174.74103 928.29298
|
|
1590.0000 -184.50310 -174.32077 10.18233 2.75818 -174.71210 908.94303
|
|
1595.0000 -182.26499 -173.13444 9.13055 2.84736 -173.11213 988.75385
|
|
1600.0000 -182.46486 -172.58499 9.87987 2.84980 -173.06830 990.96985
|
|
1605.0000 -184.47643 -173.39691 11.07952 2.86788 -172.74385 984.65401
|
|
1610.0000 -182.37961 -173.55352 8.82609 2.83347 -173.36134 947.57360
|
|
1615.0000 -182.66646 -173.88388 8.78257 2.79763 -174.00435 967.83911
|
|
1620.0000 -184.09172 -173.56586 10.52586 2.82752 -173.46798 980.40177
|
|
1625.0000 -183.96310 -172.82420 11.13890 2.84190 -173.21004 1017.39315
|
|
1630.0000 -184.27140 -173.61777 10.65363 2.81001 -173.78217 959.97446
|
|
1635.0000 -182.30281 -172.45603 9.84678 2.80615 -173.85155 967.67363
|
|
1640.0000 -181.35739 -170.74556 10.61183 2.91143 -171.96250 1038.96447
|
|
1645.0000 -183.60375 -172.16520 11.43855 2.94289 -171.39815 1073.70597
|
|
1650.0000 -182.55450 -172.21250 10.34199 2.89268 -172.29892 1047.27619
|
|
1655.0000 -182.50062 -172.61043 9.89018 2.84617 -173.13337 974.22114
|
|
1660.0000 -183.65170 -174.02196 9.62974 2.79287 -174.08975 961.31892
|
|
1665.0000 -183.19979 -174.00325 9.19654 2.79368 -174.07528 932.31206
|
|
1670.0000 -182.43572 -172.47803 9.95769 2.85936 -172.89688 981.57370
|
|
1675.0000 -182.74057 -172.52022 10.22035 2.88475 -172.44117 1014.04936
|
|
1680.0000 -182.12498 -171.17910 10.94588 2.88621 -172.41498 996.85753
|
|
1685.0000 -182.10610 -170.71079 11.39531 2.91698 -171.86290 1032.76327
|
|
1690.0000 -180.44954 -171.44850 9.00104 2.89644 -172.23149 1020.47047
|
|
1695.0000 -181.42912 -170.91471 10.51441 2.90855 -172.01427 1004.78839
|
|
1700.0000 -183.16650 -172.52959 10.63691 2.91853 -171.83519 1012.83406
|
|
1705.0000 -183.80115 -173.55295 10.24821 2.89689 -172.22345 996.54569
|
|
1710.0000 -182.09849 -172.56309 9.53540 2.88811 -172.38103 1014.16956
|
|
1715.0000 -182.04698 -171.28179 10.76519 2.94947 -171.27998 1033.78046
|
|
1720.0000 -182.16539 -172.47425 9.69114 2.90265 -172.12001 1012.68379
|
|
1725.0000 -182.02929 -173.09817 8.93113 2.88246 -172.48238 1023.05207
|
|
1730.0000 -181.83981 -171.97369 9.86612 2.88987 -172.34942 997.69502
|
|
1735.0000 -181.56254 -172.27407 9.28847 2.91829 -171.83939 1023.51009
|
|
1740.0000 -183.17083 -172.30541 10.86543 2.96849 -170.93870 1070.26119
|
|
1745.0000 -183.30094 -173.14063 10.16030 2.86586 -172.78022 1007.21459
|
|
1750.0000 -184.24544 -173.81037 10.43507 2.80851 -173.80919 967.00505
|
|
FREEZING PROCESS: loop number 8 T-loop= 955.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 955.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.76641 2.19534 0.69832
|
|
force_rgl> df(natom) -0.41242 -0.66670 -0.65258
|
|
1755.0000 -183.71465 -175.05929 8.65536 2.76863 -174.52472 961.91062
|
|
1760.0000 -183.20949 -173.48877 9.72072 2.81898 -173.62134 967.26020
|
|
1765.0000 -182.50110 -172.33789 10.16321 2.85215 -173.02610 978.73972
|
|
1770.0000 -182.40461 -174.20076 8.20385 2.86465 -172.80183 976.33680
|
|
1775.0000 -184.07509 -175.33594 8.73914 2.73287 -175.16628 906.17798
|
|
1780.0000 -183.66427 -174.91563 8.74864 2.76883 -174.52113 954.44899
|
|
1785.0000 -184.61439 -175.86578 8.74861 2.73078 -175.20381 917.49759
|
|
1790.0000 -184.23406 -176.54191 7.69215 2.66587 -176.36840 886.67326
|
|
1795.0000 -184.12755 -175.11691 9.01064 2.69964 -175.76245 896.78985
|
|
1800.0000 -182.79153 -174.13325 8.65829 2.74912 -174.87474 907.47450
|
|
1805.0000 -183.83215 -175.47887 8.35327 2.71337 -175.51611 909.53969
|
|
1810.0000 -184.79709 -174.55356 10.24353 2.73440 -175.13877 938.05597
|
|
1815.0000 -181.67722 -172.54912 9.12810 2.85899 -172.90348 977.28960
|
|
1820.0000 -183.40254 -173.43584 9.96670 2.84949 -173.07380 965.28557
|
|
1825.0000 -184.17476 -174.70595 9.46881 2.78487 -174.23330 952.12968
|
|
1830.0000 -185.68713 -176.81070 8.87643 2.67858 -176.14047 860.70090
|
|
1835.0000 -184.23953 -175.85461 8.38493 2.65922 -176.48777 863.07686
|
|
1840.0000 -184.18515 -175.22342 8.96173 2.72080 -175.38280 878.59746
|
|
1845.0000 -183.61023 -174.75580 8.85443 2.73508 -175.12666 909.55631
|
|
1850.0000 -184.37592 -175.19422 9.18170 2.73114 -175.19730 902.56576
|
|
1855.0000 -183.03513 -173.44137 9.59376 2.82679 -173.48119 986.49202
|
|
1860.0000 -182.26731 -171.39365 10.87366 2.87945 -172.53640 982.23548
|
|
1865.0000 -183.94213 -174.56080 9.38133 2.85722 -172.93524 997.82887
|
|
1870.0000 -182.98741 -173.29044 9.69697 2.78034 -174.31463 954.46482
|
|
1875.0000 -182.69983 -171.10521 11.59462 2.87914 -172.54193 1009.61484
|
|
1880.0000 -182.61033 -173.76090 8.84942 2.84777 -173.10478 980.59031
|
|
1885.0000 -182.93457 -171.62922 11.30535 2.85189 -173.03083 1009.70542
|
|
1890.0000 -182.87411 -173.38467 9.48944 2.90478 -172.08185 1057.46899
|
|
1895.0000 -183.11873 -172.14698 10.97174 2.87437 -172.62749 1020.29484
|
|
1900.0000 -182.20597 -173.16627 9.03970 2.83986 -173.24669 965.88960
|
|
1905.0000 -181.93683 -172.96920 8.96763 2.85342 -173.00338 985.26182
|
|
1910.0000 -181.91759 -173.09479 8.82281 2.84257 -173.19796 972.47536
|
|
1915.0000 -184.04179 -174.37172 9.67007 2.79290 -174.08924 957.50735
|
|
1920.0000 -185.32234 -176.98883 8.33350 2.69071 -175.92270 899.56486
|
|
1925.0000 -183.85584 -173.41396 10.44188 2.71058 -175.56624 893.14906
|
|
1930.0000 -183.81930 -174.51263 9.30667 2.84294 -173.19149 1012.90578
|
|
1935.0000 -181.72539 -173.31630 8.40909 2.80113 -173.94149 990.21956
|
|
1940.0000 -185.23405 -176.34676 8.88729 2.74003 -175.03774 922.16220
|
|
1945.0000 -183.99447 -176.03353 7.96094 2.69169 -175.90512 891.30236
|
|
1950.0000 -183.79246 -173.39640 10.39606 2.72241 -175.35400 894.04856
|
|
1955.0000 -183.32470 -174.01568 9.30903 2.80809 -173.81668 970.64424
|
|
1960.0000 -184.21342 -174.45429 9.75913 2.78350 -174.25792 956.17721
|
|
1965.0000 -183.03129 -173.69077 9.34052 2.85056 -173.05464 977.33430
|
|
1970.0000 -184.04871 -175.24135 8.80736 2.78775 -174.18167 916.66325
|
|
1975.0000 -183.72531 -173.11091 10.61440 2.79187 -174.10771 943.33941
|
|
1980.0000 -181.56336 -172.75999 8.80337 2.85988 -172.88749 982.60084
|
|
1985.0000 -183.14710 -171.98188 11.16522 2.89225 -172.30667 1034.86473
|
|
1990.0000 -182.65116 -172.19328 10.45788 2.89092 -172.33058 1028.42599
|
|
1995.0000 -184.70894 -174.58558 10.12336 2.81941 -173.61364 971.69672
|
|
2000.0000 -183.51525 -175.71656 7.79870 2.73872 -175.06137 927.93127
|
|
FREEZING PROCESS: loop number 9 T-loop= 930.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 930.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.16124 3.16475 1.37503
|
|
force_rgl> df(natom) 2.20647 -0.21463 -1.64884
|
|
2005.0000 -186.04450 -176.00938 10.03512 2.71458 -175.49449 910.29696
|
|
2010.0000 -183.80833 -174.15538 9.65296 2.72393 -175.32672 935.33393
|
|
2015.0000 -185.18336 -177.40294 7.78042 2.78353 -174.25730 979.51162
|
|
2020.0000 -184.93864 -175.98557 8.95307 2.65329 -176.59419 859.86731
|
|
2025.0000 -184.62566 -175.33835 9.28731 2.68651 -175.99811 876.02644
|
|
2030.0000 -184.61396 -174.62278 9.99118 2.74504 -174.94803 944.18095
|
|
2035.0000 -186.31347 -176.45183 9.86164 2.75050 -174.85004 945.65290
|
|
2040.0000 -185.81709 -175.86787 9.94923 2.64604 -176.72416 855.14460
|
|
2045.0000 -184.43654 -176.15819 8.27835 2.67824 -176.14654 905.78011
|
|
2050.0000 -184.30772 -174.78702 9.52070 2.69509 -175.84419 890.03852
|
|
2055.0000 -185.67929 -175.35989 10.31940 2.75756 -174.72324 941.45941
|
|
2060.0000 -182.58120 -173.77466 8.80654 2.78499 -174.23117 959.55830
|
|
2065.0000 -184.28321 -174.08357 10.19965 2.84133 -173.22027 988.47456
|
|
2070.0000 -184.80268 -175.93486 8.86783 2.75891 -174.69899 928.19651
|
|
2075.0000 -185.36702 -176.50478 8.86225 2.69369 -175.86927 903.29967
|
|
2080.0000 -184.49208 -175.14367 9.34841 2.69679 -175.81358 905.09298
|
|
2085.0000 -184.19590 -174.37012 9.82577 2.73184 -175.18482 960.78616
|
|
2090.0000 -182.62913 -173.16968 9.45946 2.84225 -173.20380 1008.12142
|
|
2095.0000 -182.03584 -174.18555 7.85029 2.80779 -173.82202 970.77129
|
|
2100.0000 -183.58441 -173.28103 10.30338 2.82348 -173.54058 981.57399
|
|
2105.0000 -183.59576 -174.94857 8.64718 2.78521 -174.22725 941.16931
|
|
2110.0000 -184.88199 -174.61928 10.26271 2.75580 -174.75494 917.21044
|
|
2115.0000 -185.18518 -177.71101 7.47417 2.67615 -176.18394 873.99453
|
|
2120.0000 -184.43614 -176.18470 8.25144 2.61387 -177.30135 833.31823
|
|
2125.0000 -185.95607 -176.09757 9.85850 2.65668 -176.53332 874.27690
|
|
2130.0000 -183.72113 -176.13763 7.58350 2.68725 -175.98477 885.16156
|
|
2135.0000 -185.03752 -175.52103 9.51649 2.69212 -175.89748 900.41120
|
|
2140.0000 -182.90750 -174.08655 8.82095 2.76845 -174.52787 915.65333
|
|
2145.0000 -182.99085 -174.02292 8.96794 2.74669 -174.91831 909.34898
|
|
2150.0000 -183.02860 -173.44480 9.58380 2.83806 -173.27893 963.53352
|
|
2155.0000 -181.79656 -172.59161 9.20496 2.83134 -173.39959 969.94749
|
|
2160.0000 -183.96866 -174.06462 9.90404 2.77087 -174.48441 933.55037
|
|
2165.0000 -184.44676 -176.47368 7.97307 2.72693 -175.27292 935.72845
|
|
2170.0000 -185.63747 -176.22367 9.41380 2.72521 -175.30365 910.12522
|
|
2175.0000 -184.37771 -176.30102 8.07668 2.69546 -175.83750 880.55762
|
|
2180.0000 -185.38072 -175.55058 9.83015 2.67512 -176.20238 877.45630
|
|
2185.0000 -183.29558 -174.35917 8.93641 2.73031 -175.21230 926.62223
|
|
2190.0000 -184.98791 -175.50086 9.48705 2.74051 -175.02929 929.41075
|
|
2195.0000 -184.45137 -174.14278 10.30859 2.74416 -174.96372 932.79578
|
|
2200.0000 -185.25875 -174.93436 10.32439 2.73480 -175.13171 926.84961
|
|
2205.0000 -182.52721 -173.23026 9.29695 2.79319 -174.08411 961.48739
|
|
2210.0000 -182.15426 -173.25589 8.89837 2.83015 -173.42090 970.33263
|
|
2215.0000 -184.74910 -176.10975 8.63935 2.71778 -175.43711 919.32045
|
|
2220.0000 -184.34952 -174.77668 9.57284 2.71831 -175.42762 909.26593
|
|
2225.0000 -184.24268 -174.55644 9.68623 2.70651 -175.63921 896.57646
|
|
2230.0000 -183.64717 -174.54185 9.10532 2.69445 -175.85571 890.61559
|
|
2235.0000 -183.90698 -176.27596 7.63102 2.74630 -174.92537 905.37620
|
|
2240.0000 -182.89605 -174.69358 8.20247 2.66431 -176.39648 884.43569
|
|
2245.0000 -184.48572 -175.55182 8.93390 2.73898 -175.05661 912.05656
|
|
2250.0000 -184.84099 -175.23096 9.61003 2.67879 -176.13660 875.34443
|
|
FREEZING PROCESS: loop number 10 T-loop= 905.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 905.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.42960 -1.10490 3.81133
|
|
force_rgl> df(natom) 0.26041 -0.21964 -1.55768
|
|
2255.0000 -184.20040 -174.98801 9.21239 2.75352 -174.79581 924.14101
|
|
2260.0000 -184.17318 -175.21809 8.95509 2.72850 -175.24469 920.69971
|
|
2265.0000 -183.75366 -175.28068 8.47298 2.74425 -174.96203 927.38556
|
|
2270.0000 -182.63205 -173.74692 8.88513 2.82851 -173.45026 975.09897
|
|
2275.0000 -181.39644 -170.93427 10.46216 2.87340 -172.64479 994.42221
|
|
2280.0000 -184.24550 -174.59933 9.64617 2.83896 -173.26278 1001.18430
|
|
2285.0000 -184.36909 -175.04551 9.32359 2.71992 -175.39868 904.60749
|
|
2290.0000 -183.95568 -175.04878 8.90691 2.79743 -174.00794 938.43564
|
|
2295.0000 -183.88476 -175.29460 8.59016 2.74364 -174.97303 927.65973
|
|
2300.0000 -184.00960 -176.56404 7.44556 2.73171 -175.18716 918.17261
|
|
2305.0000 -185.65583 -177.37434 8.28148 2.63179 -176.97990 860.09185
|
|
2310.0000 -184.44044 -175.87798 8.56246 2.68789 -175.97326 883.51661
|
|
2315.0000 -184.90462 -176.51267 8.39195 2.66865 -176.31861 879.71229
|
|
2320.0000 -185.03457 -177.70819 7.32639 2.67187 -176.26085 844.35876
|
|
2325.0000 -184.83265 -175.58944 9.24321 2.66768 -176.33587 862.43671
|
|
2330.0000 -181.73964 -173.90383 7.83581 2.73141 -175.19251 878.92251
|
|
2335.0000 -184.79987 -176.22465 8.57522 2.73646 -175.10190 901.77676
|
|
2340.0000 -185.24987 -175.35679 9.89308 2.71007 -175.57541 907.08098
|
|
2345.0000 -185.33038 -176.53808 8.79230 2.74186 -175.00503 927.51010
|
|
2350.0000 -184.88799 -176.57463 8.31336 2.65583 -176.54847 857.23200
|
|
2355.0000 -183.18398 -173.70807 9.47591 2.71554 -175.47726 868.18257
|
|
2360.0000 -184.19331 -174.84855 9.34476 2.76095 -174.66250 929.17475
|
|
2365.0000 -184.27407 -175.32257 8.95150 2.78614 -174.21044 931.83867
|
|
2370.0000 -184.76011 -174.82249 9.93763 2.76663 -174.56054 918.36474
|
|
2375.0000 -185.07870 -175.13926 9.93944 2.75670 -174.73876 936.13042
|
|
2380.0000 -182.98950 -173.24626 9.74325 2.78115 -174.29999 937.54219
|
|
2385.0000 -184.66631 -175.80987 8.85644 2.76574 -174.57655 913.52246
|
|
2390.0000 -186.23808 -177.05956 9.17851 2.63923 -176.84633 844.66189
|
|
2395.0000 -184.19393 -174.71998 9.47395 2.68057 -176.10461 876.75829
|
|
2400.0000 -182.10827 -173.63589 8.47238 2.83228 -173.38257 971.68662
|
|
2405.0000 -183.72244 -174.70701 9.01543 2.73685 -175.09490 912.93449
|
|
2410.0000 -182.27143 -173.09796 9.17347 2.80582 -173.85745 970.32587
|
|
2415.0000 -183.55559 -173.87814 9.67745 2.83978 -173.24805 993.28636
|
|
2420.0000 -183.80652 -175.14997 8.65655 2.79947 -173.97133 964.65533
|
|
2425.0000 -183.68075 -174.22134 9.45941 2.76373 -174.61266 939.86861
|
|
2430.0000 -184.59316 -175.72682 8.86634 2.74283 -174.98751 902.96430
|
|
2435.0000 -183.52039 -175.62798 7.89241 2.72091 -175.38088 901.79225
|
|
2440.0000 -184.94790 -176.52319 8.42470 2.70059 -175.74554 861.37620
|
|
2445.0000 -184.76416 -176.56730 8.19686 2.63271 -176.96341 831.03725
|
|
2450.0000 -185.70872 -176.40959 9.29913 2.68011 -176.11301 881.95775
|
|
2455.0000 -184.32767 -175.68007 8.64759 2.68637 -176.00068 880.98107
|
|
2460.0000 -184.84067 -175.38985 9.45082 2.72049 -175.38842 926.97442
|
|
2465.0000 -184.59463 -175.54189 9.05274 2.70079 -175.74195 873.18587
|
|
2470.0000 -184.91900 -176.36617 8.55283 2.70926 -175.58984 909.55502
|
|
2475.0000 -183.28657 -175.88274 7.40383 2.66785 -176.33294 866.44154
|
|
2480.0000 -186.08352 -176.77910 9.30442 2.70847 -175.60401 895.92461
|
|
2485.0000 -186.39842 -178.45665 7.94177 2.59038 -177.72284 821.35071
|
|
2490.0000 -183.91380 -175.78010 8.13369 2.65939 -176.48470 854.43397
|
|
2495.0000 -186.18830 -176.93913 9.24917 2.70150 -175.72923 906.35208
|
|
2500.0000 -183.53991 -175.33658 8.20333 2.66071 -176.46098 882.88016
|
|
FREEZING PROCESS: loop number 11 T-loop= 880.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 880.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.59654 -3.22487 0.33174
|
|
force_rgl> df(natom) -1.72225 1.19799 1.90072
|
|
2505.0000 -183.02117 -173.53691 9.48426 2.77485 -174.41314 957.20313
|
|
2510.0000 -182.28196 -172.69156 9.59040 2.84218 -173.20501 974.80982
|
|
2515.0000 -183.45728 -173.71579 9.74149 2.82959 -173.43094 946.66942
|
|
2520.0000 -185.15872 -175.54055 9.61817 2.75972 -174.68456 925.85601
|
|
2525.0000 -186.70288 -176.35770 10.34518 2.61921 -177.20566 836.61318
|
|
2530.0000 -184.93328 -176.10873 8.82455 2.67816 -176.14785 869.99396
|
|
2535.0000 -184.45318 -175.77865 8.67453 2.67162 -176.26531 884.40865
|
|
2540.0000 -184.21893 -175.64274 8.57619 2.71179 -175.54454 885.44587
|
|
2545.0000 -183.02260 -175.25248 7.77012 2.66440 -176.39483 861.33648
|
|
2550.0000 -184.87137 -174.67625 10.19513 2.73214 -175.17939 911.48796
|
|
2555.0000 -182.75771 -174.21695 8.54076 2.73090 -175.20165 903.29867
|
|
2560.0000 -186.13357 -177.55300 8.58057 2.68450 -176.03411 855.49814
|
|
2565.0000 -186.22490 -177.59405 8.63085 2.60075 -177.53687 859.99084
|
|
2570.0000 -186.04793 -178.96688 7.08105 2.59392 -177.65938 838.18849
|
|
2575.0000 -185.55036 -175.07173 10.47863 2.62617 -177.08075 830.23160
|
|
2580.0000 -185.05419 -175.49047 9.56371 2.72134 -175.37310 907.28301
|
|
2585.0000 -184.61528 -175.55267 9.06260 2.72309 -175.34182 933.91227
|
|
2590.0000 -184.95959 -176.55107 8.40853 2.64022 -176.82865 852.61659
|
|
2595.0000 -186.74367 -178.05333 8.69034 2.63268 -176.96390 868.91170
|
|
2600.0000 -185.11241 -177.83234 7.28007 2.53475 -178.72092 779.34316
|
|
2605.0000 -184.75515 -175.97055 8.78460 2.65045 -176.64503 854.13185
|
|
2610.0000 -186.64857 -178.12869 8.51988 2.60986 -177.37328 809.47841
|
|
2615.0000 -186.82671 -178.70041 8.12629 2.54626 -178.51441 792.94414
|
|
2620.0000 -185.30125 -176.41444 8.88681 2.59675 -177.60860 851.23395
|
|
2625.0000 -184.74162 -175.20464 9.53698 2.68977 -175.93954 884.12718
|
|
2630.0000 -185.34463 -175.59131 9.75332 2.68303 -176.06056 881.40032
|
|
2635.0000 -184.12925 -174.69288 9.43637 2.73605 -175.10916 915.14337
|
|
2640.0000 -184.25372 -175.35686 8.89686 2.74842 -174.88731 895.10347
|
|
2645.0000 -182.81416 -174.73426 8.07989 2.71269 -175.52842 901.08511
|
|
2650.0000 -185.68635 -177.00705 8.67930 2.68320 -176.05740 883.36133
|
|
2655.0000 -185.09418 -177.75303 7.34114 2.62983 -177.01501 843.08024
|
|
2660.0000 -185.65827 -177.00560 8.65267 2.62419 -177.11621 854.66031
|
|
2665.0000 -185.36860 -177.13461 8.23399 2.66112 -176.45364 854.63651
|
|
2670.0000 -183.31232 -174.72473 8.58759 2.70381 -175.68776 887.24239
|
|
2675.0000 -185.59008 -177.07356 8.51652 2.69935 -175.76770 896.82495
|
|
2680.0000 -184.50815 -176.70501 7.80314 2.62816 -177.04509 840.88555
|
|
2685.0000 -186.29984 -176.49774 9.80210 2.69394 -175.86476 899.80282
|
|
2690.0000 -185.12510 -176.03098 9.09412 2.64771 -176.69428 854.29563
|
|
2695.0000 -184.08961 -174.09232 9.99729 2.74218 -174.99922 918.64658
|
|
2700.0000 -184.66495 -176.84199 7.82296 2.69473 -175.85068 870.76385
|
|
2705.0000 -185.33682 -176.69493 8.64188 2.61831 -177.22174 872.59800
|
|
2710.0000 -185.37040 -175.90169 9.46871 2.64662 -176.71383 891.28575
|
|
2715.0000 -183.73153 -175.14680 8.58472 2.74333 -174.97856 953.18898
|
|
2720.0000 -184.73583 -175.74418 8.99165 2.77920 -174.33496 939.90258
|
|
2725.0000 -185.37580 -176.12817 9.24763 2.64651 -176.71583 828.87233
|
|
2730.0000 -183.86137 -174.93661 8.92476 2.67334 -176.23439 846.85777
|
|
2735.0000 -184.35670 -176.45189 7.90481 2.66905 -176.31145 850.13200
|
|
2740.0000 -184.88345 -177.09228 7.79117 2.69384 -175.86662 894.12828
|
|
2745.0000 -183.59448 -176.13023 7.46425 2.61964 -177.19791 831.21669
|
|
2750.0000 -184.21544 -175.72454 8.49091 2.72435 -175.31912 901.32054
|
|
FREEZING PROCESS: loop number 12 T-loop= 855.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 855.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.44122 -2.49006 1.07896
|
|
force_rgl> df(natom) 1.70357 0.91504 0.61715
|
|
2755.0000 -184.44725 -175.88068 8.56657 2.63931 -176.84493 827.98408
|
|
2760.0000 -185.10278 -175.46882 9.63396 2.70166 -175.72636 883.06158
|
|
2765.0000 -184.41942 -175.28652 9.13290 2.71666 -175.45722 894.34144
|
|
2770.0000 -185.04644 -175.06560 9.98084 2.69529 -175.84065 899.45721
|
|
2775.0000 -185.78824 -177.09945 8.68879 2.65251 -176.60817 878.60575
|
|
2780.0000 -184.80160 -176.77950 8.02210 2.60603 -177.44200 810.51260
|
|
2785.0000 -186.46155 -177.75930 8.70225 2.60312 -177.49437 836.48840
|
|
2790.0000 -184.99548 -176.55092 8.44456 2.61130 -177.34754 846.50966
|
|
2795.0000 -185.57462 -175.47358 10.10104 2.64836 -176.68261 854.83124
|
|
2800.0000 -185.12913 -176.57546 8.55367 2.67268 -176.24622 867.40285
|
|
2805.0000 -185.37356 -175.53459 9.83896 2.71103 -175.55810 908.33242
|
|
2810.0000 -185.54453 -175.29021 10.25432 2.77960 -174.32793 942.06347
|
|
2815.0000 -184.15300 -175.18941 8.96359 2.71678 -175.45505 899.94950
|
|
2820.0000 -184.76337 -176.86474 7.89863 2.69382 -175.86699 869.06604
|
|
2825.0000 -185.51274 -175.39075 10.12199 2.70741 -175.62313 899.03177
|
|
2830.0000 -184.41853 -174.79908 9.61945 2.73892 -175.05782 926.14611
|
|
2835.0000 -183.46542 -176.04146 7.42396 2.70786 -175.61501 917.95765
|
|
2840.0000 -185.97962 -176.79825 9.18137 2.67801 -176.15060 875.21651
|
|
2845.0000 -185.10813 -175.92052 9.18760 2.67085 -176.27912 854.62737
|
|
2850.0000 -184.60091 -176.34687 8.25403 2.64648 -176.71630 831.24484
|
|
2855.0000 -186.52836 -178.09859 8.42978 2.63517 -176.91920 844.06981
|
|
2860.0000 -186.80274 -178.17308 8.62966 2.57105 -178.06967 819.17838
|
|
2865.0000 -186.00105 -178.59568 7.40537 2.56098 -178.25036 801.61762
|
|
2870.0000 -184.42866 -176.57418 7.85448 2.61952 -177.19999 851.02599
|
|
2875.0000 -185.35229 -177.21322 8.13907 2.62856 -177.03793 851.44027
|
|
2880.0000 -186.96611 -178.90304 8.06308 2.61200 -177.33502 832.89463
|
|
2885.0000 -186.93879 -180.13715 6.80164 2.52259 -178.93914 774.97680
|
|
2890.0000 -183.99167 -176.35034 7.64133 2.56767 -178.13030 797.18521
|
|
2895.0000 -185.98896 -178.25896 7.73001 2.64790 -176.69090 841.71259
|
|
2900.0000 -185.60388 -177.18701 8.41687 2.56531 -178.17276 796.79235
|
|
2905.0000 -185.04023 -176.41068 8.62955 2.70193 -175.72137 892.25539
|
|
2910.0000 -183.58592 -175.97100 7.61492 2.69425 -175.85920 876.01452
|
|
2915.0000 -185.38334 -176.72633 8.65701 2.61408 -177.29768 864.15882
|
|
2920.0000 -182.78170 -174.60467 8.17703 2.67764 -176.15716 876.79811
|
|
2925.0000 -182.60396 -174.09243 8.51154 2.80950 -173.79139 950.39393
|
|
2930.0000 -184.89802 -175.69789 9.20013 2.77829 -174.35134 930.66613
|
|
2935.0000 -185.14249 -176.54989 8.59260 2.68958 -175.94309 898.37985
|
|
2940.0000 -185.55651 -177.87406 7.68245 2.69805 -175.79104 897.49731
|
|
2945.0000 -186.48005 -177.96402 8.51602 2.57454 -178.00709 836.10171
|
|
2950.0000 -186.45244 -178.02713 8.42531 2.58384 -177.84028 821.23881
|
|
2955.0000 -184.40449 -176.05442 8.35007 2.64993 -176.65435 858.34469
|
|
2960.0000 -186.54616 -177.46292 9.08325 2.68804 -175.97073 906.54345
|
|
2965.0000 -186.52838 -178.95438 7.57401 2.54050 -178.61779 821.24101
|
|
2970.0000 -185.10011 -177.82422 7.27589 2.56656 -178.15033 803.55472
|
|
2975.0000 -186.57400 -178.63158 7.94242 2.56492 -178.17974 786.56168
|
|
2980.0000 -184.67244 -176.21527 8.45718 2.62913 -177.02758 833.02511
|
|
2985.0000 -183.96272 -175.09059 8.87213 2.69491 -175.84747 925.80326
|
|
2990.0000 -182.14573 -173.44781 8.69792 2.77815 -174.35386 942.19597
|
|
2995.0000 -182.27104 -172.58630 9.68474 2.86155 -172.85752 999.21727
|
|
3000.0000 -183.43797 -175.63676 7.80121 2.74917 -174.87392 932.26971
|
|
FREEZING PROCESS: loop number 13 T-loop= 830.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 830.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.27310 -0.43880 1.53712
|
|
force_rgl> df(natom) -1.63985 -0.30336 0.82173
|
|
3005.0000 -184.40168 -176.98500 7.41668 2.65601 -176.54534 877.82778
|
|
3010.0000 -185.65320 -178.17108 7.48213 2.55774 -178.30860 778.24641
|
|
3015.0000 -184.56341 -176.20653 8.35688 2.63428 -176.93518 835.68693
|
|
3020.0000 -185.48351 -177.73349 7.75001 2.70287 -175.70449 895.89976
|
|
3025.0000 -184.35825 -176.20851 8.14974 2.60974 -177.37545 826.06519
|
|
3030.0000 -185.23272 -177.68388 7.54884 2.64958 -176.66073 855.14753
|
|
3035.0000 -184.92854 -177.57572 7.35282 2.60996 -177.37163 802.82246
|
|
3040.0000 -185.56729 -177.70389 7.86341 2.58492 -177.82091 823.25618
|
|
3045.0000 -184.85406 -176.60586 8.24820 2.60019 -177.54679 811.38439
|
|
3050.0000 -183.71009 -174.61543 9.09467 2.67286 -176.24310 862.91387
|
|
3055.0000 -185.84756 -177.20845 8.63911 2.68737 -175.98261 880.74717
|
|
3060.0000 -185.36320 -175.89448 9.46872 2.66201 -176.43766 820.01630
|
|
3065.0000 -185.58253 -177.70488 7.87765 2.65566 -176.55154 821.43574
|
|
3070.0000 -185.64726 -176.92686 8.72041 2.65480 -176.56708 855.78270
|
|
3075.0000 -185.36538 -176.67610 8.68927 2.65609 -176.54398 824.64001
|
|
3080.0000 -185.99869 -176.61519 9.38350 2.68355 -176.05122 865.83618
|
|
3085.0000 -187.03178 -178.19015 8.84162 2.57233 -178.04673 813.50466
|
|
3090.0000 -186.85432 -179.72309 7.13123 2.59423 -177.65379 806.35569
|
|
3095.0000 -184.17779 -176.22216 7.95564 2.61002 -177.37056 819.54304
|
|
3100.0000 -184.53715 -177.31820 7.21895 2.66908 -176.31075 842.28233
|
|
3105.0000 -186.06700 -178.67730 7.38970 2.60060 -177.53956 801.90064
|
|
3110.0000 -185.32610 -177.47053 7.85557 2.53175 -178.77474 767.92381
|
|
3115.0000 -186.17330 -178.11209 8.06120 2.61483 -177.28418 814.60133
|
|
3120.0000 -187.04446 -178.20964 8.83482 2.56013 -178.26558 827.28362
|
|
3125.0000 -185.73696 -178.24853 7.48843 2.54892 -178.46669 799.23098
|
|
3130.0000 -186.73160 -178.67575 8.05585 2.52549 -178.88720 815.30539
|
|
3135.0000 -187.73504 -179.80152 7.93352 2.56017 -178.26489 816.83653
|
|
3140.0000 -186.82420 -179.35344 7.47076 2.50203 -179.30815 754.32634
|
|
3145.0000 -186.57595 -179.22645 7.34950 2.55855 -178.29406 806.74223
|
|
3150.0000 -185.96056 -177.90800 8.05256 2.57657 -177.97060 804.83827
|
|
3155.0000 -184.52682 -176.50763 8.01919 2.65160 -176.62438 845.60120
|
|
3160.0000 -186.43552 -178.08326 8.35226 2.62112 -177.17133 842.54671
|
|
3165.0000 -187.59423 -178.63232 8.96192 2.53435 -178.72821 793.80178
|
|
3170.0000 -184.66081 -176.29942 8.36139 2.58114 -177.88861 827.31992
|
|
3175.0000 -184.24494 -174.96617 9.27877 2.67590 -176.18849 857.57219
|
|
3180.0000 -185.32236 -175.00369 10.31868 2.70248 -175.71164 901.51556
|
|
3185.0000 -184.98491 -177.40921 7.57570 2.68228 -176.07399 877.73555
|
|
3190.0000 -184.93677 -176.85980 8.07697 2.59014 -177.72714 817.72263
|
|
3195.0000 -185.95153 -178.62459 7.32694 2.56899 -178.10667 826.89897
|
|
3200.0000 -185.77750 -177.54395 8.23356 2.56500 -178.17818 804.72422
|
|
3205.0000 -187.19591 -179.59187 7.60404 2.56457 -178.18593 804.14188
|
|
3210.0000 -187.47736 -179.79213 7.68523 2.48025 -179.69888 762.86827
|
|
3215.0000 -186.28950 -176.77174 9.51775 2.58545 -177.81141 820.87478
|
|
3220.0000 -183.38818 -175.07989 8.30829 2.71515 -175.48428 907.45914
|
|
3225.0000 -187.06626 -179.37442 7.69184 2.61325 -177.31263 833.28470
|
|
3230.0000 -186.18941 -177.84229 8.34712 2.58427 -177.83252 808.67456
|
|
3235.0000 -185.98033 -178.08236 7.89797 2.59160 -177.70105 804.09895
|
|
3240.0000 -185.97081 -179.13371 6.83711 2.55518 -178.35442 781.79027
|
|
3245.0000 -186.11270 -179.69474 6.41796 2.52089 -178.96968 772.26331
|
|
3250.0000 -186.53199 -179.04755 7.48443 2.51068 -179.15292 779.09163
|
|
FREEZING PROCESS: loop number 14 T-loop= 805.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 805.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.95932 -1.43696 0.63107
|
|
force_rgl> df(natom) 1.82581 2.84346 -0.15597
|
|
3255.0000 -186.29753 -178.01819 8.27935 2.60383 -177.48155 825.28158
|
|
3260.0000 -183.59463 -176.37151 7.22312 2.58361 -177.84428 805.41823
|
|
3265.0000 -186.42906 -178.36155 8.06751 2.60387 -177.48076 829.70817
|
|
3270.0000 -186.19856 -178.15854 8.04002 2.56005 -178.26711 802.96198
|
|
3275.0000 -186.90994 -178.86558 8.04436 2.55179 -178.41525 802.18953
|
|
3280.0000 -185.83927 -178.93094 6.90834 2.51071 -179.15228 770.53621
|
|
3285.0000 -185.46046 -177.14420 8.31626 2.58114 -177.88870 805.04521
|
|
3290.0000 -187.09642 -178.52675 8.56967 2.60781 -177.41021 869.16595
|
|
3295.0000 -188.31260 -179.14502 9.16758 2.52202 -178.94934 804.59420
|
|
3300.0000 -186.26512 -178.30159 7.96353 2.51093 -179.14845 777.64660
|
|
3305.0000 -186.40408 -178.66890 7.73518 2.54740 -178.49408 781.79573
|
|
3310.0000 -186.59056 -177.42026 9.17029 2.57289 -178.03669 817.24790
|
|
3315.0000 -184.90266 -177.87109 7.03157 2.56442 -178.18867 819.56755
|
|
3320.0000 -186.56106 -178.69670 7.86436 2.56796 -178.12511 796.91319
|
|
3325.0000 -185.36791 -176.81195 8.55596 2.57635 -177.97453 812.02476
|
|
3330.0000 -187.24921 -179.60549 7.64371 2.54243 -178.58322 773.33947
|
|
3335.0000 -185.80055 -177.74054 8.06001 2.46614 -179.95197 729.07036
|
|
3340.0000 -185.65240 -177.06729 8.58511 2.61773 -177.23222 831.59486
|
|
3345.0000 -187.00580 -178.74684 8.25896 2.59693 -177.60538 831.73359
|
|
3350.0000 -186.46137 -178.64384 7.81753 2.55658 -178.32934 788.48418
|
|
3355.0000 -184.94212 -177.04522 7.89690 2.60736 -177.41814 845.53054
|
|
3360.0000 -184.57933 -176.74246 7.83687 2.60867 -177.39468 835.26704
|
|
3365.0000 -186.25903 -176.83965 9.41938 2.65141 -176.62795 851.06907
|
|
3370.0000 -186.40072 -177.70810 8.69262 2.55794 -178.30492 819.72200
|
|
3375.0000 -185.75532 -177.48330 8.27202 2.59896 -177.56900 826.75005
|
|
3380.0000 -185.75262 -178.53590 7.21671 2.57546 -177.99065 813.26266
|
|
3385.0000 -185.42667 -178.20529 7.22139 2.55571 -178.34486 768.80531
|
|
3390.0000 -186.08945 -177.53874 8.55071 2.62370 -177.12510 833.75233
|
|
3395.0000 -187.11647 -179.27729 7.83918 2.55210 -178.40966 799.38842
|
|
3400.0000 -185.91905 -177.46388 8.45518 2.60341 -177.48910 823.67709
|
|
3405.0000 -185.86404 -178.46239 7.40165 2.55435 -178.36936 788.82723
|
|
3410.0000 -185.73242 -179.16116 6.57126 2.50561 -179.24386 760.92676
|
|
3415.0000 -187.04733 -179.23928 7.80805 2.53127 -178.78344 803.23980
|
|
3420.0000 -187.69375 -180.05946 7.63428 2.47104 -179.86419 750.09576
|
|
3425.0000 -187.67322 -178.55670 9.11652 2.48329 -179.64423 758.02231
|
|
3430.0000 -185.37661 -179.78431 5.59230 2.48654 -179.58602 781.06273
|
|
3435.0000 -188.21106 -180.39331 7.81775 2.45103 -180.22305 713.21461
|
|
3440.0000 -186.76108 -179.07271 7.68837 2.51858 -179.01120 790.15171
|
|
3445.0000 -185.34975 -178.26336 7.08639 2.55096 -178.43012 826.92600
|
|
3450.0000 -185.93493 -178.56923 7.36570 2.52131 -178.96221 790.19579
|
|
3455.0000 -186.26294 -178.96897 7.29397 2.51030 -179.15962 763.03403
|
|
3460.0000 -187.36209 -180.24002 7.12207 2.48327 -179.64472 771.25312
|
|
3465.0000 -187.06855 -180.03351 7.03503 2.46787 -179.92091 750.49746
|
|
3470.0000 -186.04357 -179.07401 6.96956 2.45969 -180.06778 725.41876
|
|
3475.0000 -188.06334 -179.73860 8.32474 2.47546 -179.78478 731.97540
|
|
3480.0000 -186.15118 -178.36938 7.78180 2.49629 -179.41099 751.85040
|
|
3485.0000 -186.75628 -179.38102 7.37527 2.51769 -179.02709 797.50890
|
|
3490.0000 -186.97792 -179.54092 7.43701 2.47344 -179.82112 744.49681
|
|
3495.0000 -186.21375 -179.47541 6.73834 2.48857 -179.54958 731.30167
|
|
3500.0000 -186.46713 -179.05254 7.41459 2.51176 -179.13348 776.90687
|
|
FREEZING PROCESS: loop number 15 T-loop= 780.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 780.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.02672 -0.17106 -2.62936
|
|
force_rgl> df(natom) 0.55410 -2.30312 -2.30093
|
|
3505.0000 -184.12677 -176.55916 7.56761 2.57033 -178.08262 827.59125
|
|
3510.0000 -186.18437 -176.95090 9.23347 2.64806 -176.68806 847.51525
|
|
3515.0000 -186.10832 -178.55522 7.55310 2.58114 -177.88871 827.20348
|
|
3520.0000 -185.76180 -178.60316 7.15865 2.58227 -177.86847 824.35885
|
|
3525.0000 -186.80107 -178.94990 7.85117 2.51244 -179.12135 761.03589
|
|
3530.0000 -185.12787 -177.73012 7.39775 2.58909 -177.74600 836.16095
|
|
3535.0000 -186.48617 -179.15764 7.32854 2.53803 -178.66209 784.78700
|
|
3540.0000 -185.88218 -177.83795 8.04422 2.52347 -178.92343 769.06232
|
|
3545.0000 -185.13464 -176.98421 8.15044 2.59448 -177.64926 826.90900
|
|
3550.0000 -185.84805 -177.33479 8.51326 2.62329 -177.13233 822.52670
|
|
3555.0000 -185.62561 -177.23319 8.39242 2.59150 -177.70279 811.52426
|
|
3560.0000 -185.81362 -177.10373 8.70989 2.62810 -177.04616 850.27126
|
|
3565.0000 -186.66254 -180.04633 6.61622 2.58538 -177.81260 805.30643
|
|
3570.0000 -187.65644 -180.35542 7.30102 2.43771 -180.46212 716.93649
|
|
3575.0000 -185.98655 -178.83308 7.15347 2.45954 -180.07044 739.63134
|
|
3580.0000 -185.85467 -177.36529 8.48938 2.57049 -178.07971 803.66305
|
|
3585.0000 -186.78588 -179.59648 7.18940 2.56280 -178.21780 791.53578
|
|
3590.0000 -185.52652 -177.09941 8.42710 2.51108 -179.14571 772.15886
|
|
3595.0000 -185.72177 -178.60079 7.12098 2.59290 -177.67773 816.43157
|
|
3600.0000 -184.64668 -177.27060 7.37608 2.59501 -177.63989 825.89093
|
|
3605.0000 -185.67535 -178.03915 7.63620 2.61837 -177.22071 840.82420
|
|
3610.0000 -186.27850 -177.79169 8.48681 2.61191 -177.33664 796.09810
|
|
3615.0000 -186.66224 -178.05348 8.60877 2.53976 -178.63103 794.14241
|
|
3620.0000 -184.08022 -176.84614 7.23407 2.60009 -177.54872 821.11040
|
|
3625.0000 -185.34625 -177.36322 7.98304 2.62763 -177.05448 842.48205
|
|
3630.0000 -186.61903 -178.64736 7.97167 2.57574 -177.98548 800.43022
|
|
3635.0000 -184.69207 -176.58522 8.10685 2.59386 -177.66036 802.73864
|
|
3640.0000 -185.90464 -178.01300 7.89165 2.59658 -177.61160 821.83559
|
|
3645.0000 -186.96870 -178.76798 8.20072 2.53454 -178.72471 781.35341
|
|
3650.0000 -187.10542 -180.23982 6.86560 2.48298 -179.64990 743.33465
|
|
3655.0000 -186.39262 -178.38512 8.00751 2.51581 -179.06087 756.59283
|
|
3660.0000 -184.65984 -177.11272 7.54712 2.60842 -177.39927 822.96213
|
|
3665.0000 -185.60550 -176.24799 9.35751 2.65188 -176.61944 833.95228
|
|
3670.0000 -185.85784 -177.99235 7.86549 2.64605 -176.72397 839.00655
|
|
3675.0000 -186.36078 -178.22841 8.13237 2.60982 -177.37416 846.40096
|
|
3680.0000 -186.35761 -177.34782 9.00979 2.57655 -177.97098 827.33127
|
|
3685.0000 -184.02073 -176.45271 7.56802 2.67670 -176.17418 897.00948
|
|
3690.0000 -184.78717 -176.32416 8.46300 2.66842 -176.32261 867.40249
|
|
3695.0000 -185.44063 -176.91962 8.52101 2.67403 -176.22206 891.11410
|
|
3700.0000 -184.53877 -176.42176 8.11701 2.63869 -176.85602 852.44354
|
|
3705.0000 -187.56941 -179.87533 7.69407 2.54677 -178.50527 797.08529
|
|
3710.0000 -186.13560 -178.23766 7.89795 2.50958 -179.17254 784.44203
|
|
3715.0000 -185.36476 -178.29340 7.07136 2.55967 -178.27389 803.80125
|
|
3720.0000 -186.10566 -179.29720 6.80846 2.56160 -178.23929 810.00864
|
|
3725.0000 -186.95675 -179.43464 7.52211 2.48845 -179.55180 768.05622
|
|
3730.0000 -186.38075 -177.41662 8.96413 2.60070 -177.53770 829.89041
|
|
3735.0000 -186.88254 -179.78711 7.09542 2.54818 -178.48006 810.73563
|
|
3740.0000 -187.15195 -179.44150 7.71045 2.47811 -179.73732 765.62908
|
|
3745.0000 -187.50172 -179.68434 7.81738 2.49776 -179.38465 784.58297
|
|
3750.0000 -186.38542 -179.09473 7.29069 2.48189 -179.66948 787.88265
|
|
FREEZING PROCESS: loop number 16 T-loop= 755.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 755.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.11404 -1.13466 0.77677
|
|
force_rgl> df(natom) 1.26818 0.25684 2.96917
|
|
3755.0000 -188.45628 -181.32461 7.13168 2.39619 -181.20699 711.68961
|
|
3760.0000 -187.71222 -180.91381 6.79841 2.41511 -180.86763 696.49638
|
|
3765.0000 -186.82770 -179.36803 7.45967 2.47510 -179.79122 723.23904
|
|
3770.0000 -186.33715 -179.21310 7.12406 2.45914 -180.07767 730.99073
|
|
3775.0000 -187.41669 -178.88492 8.53177 2.50111 -179.32457 759.66132
|
|
3780.0000 -187.96741 -181.39220 6.57521 2.43096 -180.58314 735.50862
|
|
3785.0000 -187.78635 -180.03898 7.74737 2.41969 -180.78552 717.81869
|
|
3790.0000 -187.61803 -180.65804 6.96000 2.46477 -179.97656 737.15728
|
|
3795.0000 -188.25114 -181.46598 6.78516 2.37922 -181.51151 692.06137
|
|
3800.0000 -185.97067 -178.38807 7.58261 2.46118 -180.04106 734.95462
|
|
3805.0000 -186.38419 -177.98005 8.40414 2.58930 -177.74229 825.83349
|
|
3810.0000 -186.95793 -179.36453 7.59340 2.52858 -178.83175 772.22645
|
|
3815.0000 -185.48518 -178.25260 7.23258 2.51938 -178.99674 770.41660
|
|
3820.0000 -187.44818 -180.49158 6.95660 2.46913 -179.89832 734.95279
|
|
3825.0000 -185.63818 -178.14307 7.49511 2.50443 -179.26499 768.01909
|
|
3830.0000 -186.96942 -177.57648 9.39294 2.56234 -178.22606 787.82401
|
|
3835.0000 -187.33062 -178.95348 8.37713 2.51840 -179.01428 772.27970
|
|
3840.0000 -185.52390 -179.19468 6.32922 2.51495 -179.07619 774.69382
|
|
3845.0000 -186.02137 -178.28326 7.73811 2.52999 -178.80635 758.32009
|
|
3850.0000 -186.71962 -179.15466 7.56496 2.50516 -179.25191 754.60332
|
|
3855.0000 -186.33442 -179.05151 7.28291 2.54353 -178.56339 795.01348
|
|
3860.0000 -185.94713 -179.21467 6.73246 2.54122 -178.60498 809.94821
|
|
3865.0000 -187.22923 -181.38679 5.84244 2.43853 -180.44738 714.26574
|
|
3870.0000 -186.38406 -179.58101 6.80305 2.45940 -180.07290 718.54745
|
|
3875.0000 -185.96086 -177.59957 8.36129 2.54612 -178.51695 780.78367
|
|
3880.0000 -187.29288 -179.16830 8.12458 2.54816 -178.48036 779.02936
|
|
3885.0000 -185.79309 -177.73880 8.05428 2.53916 -178.64193 801.19727
|
|
3890.0000 -187.18065 -179.39488 7.78577 2.55815 -178.30124 779.48280
|
|
3895.0000 -186.44201 -178.82331 7.61869 2.53327 -178.74760 796.08282
|
|
3900.0000 -187.77056 -180.47788 7.29267 2.47420 -179.80748 763.15208
|
|
3905.0000 -186.78578 -179.56426 7.22153 2.48203 -179.66695 759.18452
|
|
3910.0000 -186.53635 -179.00240 7.53395 2.49145 -179.49799 745.75899
|
|
3915.0000 -187.46981 -179.94487 7.52494 2.48839 -179.55284 760.43089
|
|
3920.0000 -186.97833 -179.11157 7.86676 2.49215 -179.48535 764.90561
|
|
3925.0000 -185.25843 -178.68504 6.57339 2.54760 -178.49043 787.51868
|
|
3930.0000 -186.07642 -179.40589 6.67052 2.52151 -178.95854 767.34219
|
|
3935.0000 -187.24269 -179.66665 7.57604 2.49542 -179.42670 763.11609
|
|
3940.0000 -187.92487 -181.42737 6.49751 2.42776 -180.64073 693.19542
|
|
3945.0000 -186.78834 -180.23187 6.55647 2.47926 -179.71660 733.87214
|
|
3950.0000 -187.35666 -179.43719 7.91947 2.44789 -180.27950 710.97312
|
|
3955.0000 -186.50542 -177.88821 8.61721 2.50504 -179.25408 758.09784
|
|
3960.0000 -185.69319 -178.64053 7.05266 2.56340 -178.20699 789.66916
|
|
3965.0000 -185.93390 -178.79720 7.13671 2.56736 -178.13585 787.40451
|
|
3970.0000 -187.74196 -178.72765 9.01431 2.48012 -179.70111 711.60294
|
|
3975.0000 -186.41715 -178.58054 7.83661 2.53456 -178.72443 756.78467
|
|
3980.0000 -186.59094 -180.12502 6.46592 2.47253 -179.83738 722.41631
|
|
3985.0000 -187.55670 -180.22566 7.33104 2.46704 -179.93585 728.69169
|
|
3990.0000 -188.13361 -180.90814 7.22547 2.43261 -180.55354 712.32106
|
|
3995.0000 -185.83599 -179.46625 6.36973 2.48369 -179.63710 746.92198
|
|
4000.0000 -186.02022 -178.54535 7.47487 2.55611 -178.33777 759.87307
|
|
FREEZING PROCESS: loop number 17 T-loop= 730.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 730.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.57075 1.84635 -3.34990
|
|
force_rgl> df(natom) -3.29015 -1.25784 3.11213
|
|
4005.0000 -187.26486 -180.04567 7.21919 2.48983 -179.52703 727.88500
|
|
4010.0000 -187.36281 -180.47757 6.88524 2.44603 -180.31284 692.92085
|
|
4015.0000 -188.46199 -182.07094 6.39105 2.38780 -181.35757 709.28885
|
|
4020.0000 -187.46470 -181.18215 6.28255 2.37517 -181.58417 668.74324
|
|
4025.0000 -187.02843 -179.82509 7.20333 2.44494 -180.33241 723.55392
|
|
4030.0000 -186.44895 -179.34160 7.10734 2.47430 -179.80570 749.90646
|
|
4035.0000 -186.39471 -179.04301 7.35170 2.50361 -179.27964 747.41182
|
|
4040.0000 -188.28787 -181.09690 7.19098 2.42420 -180.70453 721.31667
|
|
4045.0000 -188.47862 -182.74856 5.73006 2.36352 -181.79326 675.16339
|
|
4050.0000 -188.87845 -182.77370 6.10475 2.32130 -182.55079 630.30004
|
|
4055.0000 -188.29606 -182.17369 6.12237 2.36152 -181.82911 656.75657
|
|
4060.0000 -188.25410 -181.15234 7.10176 2.34864 -182.06022 656.05208
|
|
4065.0000 -188.61136 -181.62475 6.98661 2.39752 -181.18329 704.36471
|
|
4070.0000 -186.82732 -179.72691 7.10042 2.44427 -180.34444 676.38457
|
|
4075.0000 -186.09644 -178.12094 7.97550 2.55156 -178.41936 778.46905
|
|
4080.0000 -186.92072 -179.50194 7.41878 2.56277 -178.21832 815.98750
|
|
4085.0000 -188.35463 -181.12059 7.23403 2.45084 -180.22662 727.56713
|
|
4090.0000 -186.94866 -179.04165 7.90701 2.43693 -180.47604 721.74000
|
|
4095.0000 -186.42487 -180.50922 5.91565 2.48862 -179.54866 756.01158
|
|
4100.0000 -187.74985 -181.05632 6.69353 2.43126 -180.57777 709.04577
|
|
4105.0000 -188.21074 -181.55951 6.65124 2.38896 -181.33680 688.54306
|
|
4110.0000 -187.78237 -180.96351 6.81886 2.39391 -181.24797 686.30483
|
|
4115.0000 -187.41854 -180.15896 7.25958 2.49744 -179.39049 771.12510
|
|
4120.0000 -188.75646 -181.17986 7.57661 2.41154 -180.93168 710.59763
|
|
4125.0000 -188.24957 -182.01028 6.23929 2.38284 -181.44666 688.04661
|
|
4130.0000 -187.92127 -180.87766 7.04361 2.36869 -181.70043 673.42831
|
|
4135.0000 -187.74890 -181.76444 5.98446 2.37924 -181.51123 692.75146
|
|
4140.0000 -187.29029 -180.30486 6.98543 2.44100 -180.40313 735.64819
|
|
4145.0000 -187.68304 -181.01585 6.66719 2.46456 -179.98039 750.18259
|
|
4150.0000 -186.16576 -179.91603 6.24973 2.42448 -180.69949 712.78171
|
|
4155.0000 -187.12083 -180.13125 6.98957 2.47451 -179.80192 734.33551
|
|
4160.0000 -188.08826 -181.63687 6.45139 2.42916 -180.61554 701.67575
|
|
4165.0000 -188.28365 -179.73669 8.54696 2.45123 -180.21959 717.34884
|
|
4170.0000 -187.76273 -179.78878 7.97394 2.45322 -180.18387 711.49701
|
|
4175.0000 -188.84517 -182.23933 6.60584 2.40739 -181.00613 721.14893
|
|
4180.0000 -187.92041 -181.09904 6.82137 2.36333 -181.79673 690.42502
|
|
4185.0000 -185.23077 -179.33962 5.89115 2.43985 -180.42366 723.15075
|
|
4190.0000 -187.56204 -181.13672 6.42532 2.43654 -180.48308 739.27809
|
|
4195.0000 -185.90114 -180.63879 5.26235 2.39834 -181.16859 680.90291
|
|
4200.0000 -186.87343 -181.38077 5.49266 2.42193 -180.74521 695.95193
|
|
4205.0000 -188.71229 -181.06711 7.64517 2.41983 -180.78298 708.93333
|
|
4210.0000 -188.54128 -181.11064 7.43064 2.39185 -181.28503 695.36906
|
|
4215.0000 -188.60331 -182.62055 5.98276 2.34675 -182.09420 668.75739
|
|
4220.0000 -187.80592 -181.87716 5.92876 2.32394 -182.50341 650.07356
|
|
4225.0000 -187.02436 -180.20249 6.82188 2.41492 -180.87103 713.22799
|
|
4230.0000 -186.96421 -179.37040 7.59381 2.48527 -179.60883 735.90366
|
|
4235.0000 -187.96309 -180.11804 7.84504 2.49423 -179.44805 748.92455
|
|
4240.0000 -186.31430 -179.71958 6.59472 2.47450 -179.80209 749.07718
|
|
4245.0000 -186.21691 -180.01158 6.20533 2.49761 -179.38739 769.75767
|
|
4250.0000 -187.39552 -180.34319 7.05234 2.47239 -179.83983 744.28973
|
|
FREEZING PROCESS: loop number 18 T-loop= 705.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 705.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.09185 1.66624 -2.13941
|
|
force_rgl> df(natom) -2.22394 -0.77274 5.02766
|
|
4255.0000 -187.27063 -180.55828 6.71235 2.44462 -180.33805 752.83756
|
|
4260.0000 -187.76850 -179.96101 7.80749 2.40934 -180.97119 685.49935
|
|
4265.0000 -187.52794 -179.15019 8.37775 2.53281 -178.75588 803.91439
|
|
4270.0000 -188.15825 -180.96555 7.19270 2.50860 -179.19022 774.95502
|
|
4275.0000 -186.92209 -180.22232 6.69977 2.40564 -181.03749 684.91395
|
|
4280.0000 -188.09812 -180.36289 7.73523 2.42562 -180.67896 695.66643
|
|
4285.0000 -186.54839 -180.68025 5.86814 2.41506 -180.86854 702.44730
|
|
4290.0000 -188.21472 -181.00493 7.20979 2.39321 -181.26053 688.84648
|
|
4295.0000 -187.27220 -179.80201 7.47019 2.44050 -180.41202 742.85243
|
|
4300.0000 -186.35162 -179.16157 7.19005 2.52655 -178.86810 809.61039
|
|
4305.0000 -188.00635 -179.93072 8.07563 2.43823 -180.45282 730.26062
|
|
4310.0000 -185.97079 -179.09484 6.87595 2.49103 -179.50547 769.27849
|
|
4315.0000 -188.20438 -181.66908 6.53530 2.45202 -180.20532 743.67309
|
|
4320.0000 -188.36337 -182.56772 5.79564 2.32955 -182.40272 651.79104
|
|
4325.0000 -188.71462 -181.57339 7.14123 2.36241 -181.81314 673.46920
|
|
4330.0000 -187.79089 -180.78860 7.00229 2.39699 -181.19274 704.99810
|
|
4335.0000 -187.42147 -180.17580 7.24567 2.43386 -180.53122 725.22853
|
|
4340.0000 -187.87711 -180.16680 7.71031 2.44907 -180.25825 714.74903
|
|
4345.0000 -187.39181 -180.90161 6.49020 2.42513 -180.68778 688.72045
|
|
4350.0000 -187.84844 -181.86150 5.98694 2.36181 -181.82387 664.93159
|
|
4355.0000 -187.29891 -180.41536 6.88355 2.40324 -181.08056 682.70882
|
|
4360.0000 -187.47067 -179.34327 8.12740 2.47030 -179.87739 731.10487
|
|
4365.0000 -187.81110 -180.32160 7.48951 2.47897 -179.72189 730.33156
|
|
4370.0000 -187.77768 -181.28951 6.48817 2.38923 -181.33193 702.92286
|
|
4375.0000 -188.99856 -182.67792 6.32064 2.38562 -181.39669 670.39850
|
|
4380.0000 -190.22838 -183.15745 7.07093 2.31269 -182.70523 663.03916
|
|
4385.0000 -189.23821 -182.29667 6.94153 2.29824 -182.96449 626.95206
|
|
4390.0000 -188.16314 -180.62588 7.53727 2.37755 -181.54152 657.29907
|
|
4395.0000 -187.14840 -180.02525 7.12316 2.39622 -181.20655 673.33379
|
|
4400.0000 -187.62311 -180.80148 6.82163 2.44007 -180.41975 695.80763
|
|
4405.0000 -186.24520 -179.09257 7.15262 2.46214 -180.02379 729.54807
|
|
4410.0000 -187.92731 -180.06441 7.86290 2.45923 -180.07599 755.78134
|
|
4415.0000 -189.90658 -183.10496 6.80163 2.39834 -181.16846 717.42519
|
|
4420.0000 -188.17694 -181.33399 6.84295 2.32918 -182.40947 650.06486
|
|
4425.0000 -190.05106 -183.17935 6.87171 2.31789 -182.61199 642.07594
|
|
4430.0000 -189.57614 -182.43926 7.13688 2.27871 -183.31487 636.91695
|
|
4435.0000 -190.09026 -183.33474 6.75552 2.29994 -182.93405 641.50444
|
|
4440.0000 -188.03114 -181.41728 6.61386 2.35896 -181.87499 685.65068
|
|
4445.0000 -188.80561 -181.55422 7.25139 2.37552 -181.57796 688.31554
|
|
4450.0000 -188.24303 -181.20066 7.04237 2.38366 -181.43197 679.16438
|
|
4455.0000 -187.38189 -179.56520 7.81669 2.42744 -180.64630 719.17116
|
|
4460.0000 -188.32931 -180.43656 7.89275 2.44950 -180.25063 740.43086
|
|
4465.0000 -186.16981 -179.96476 6.20505 2.46495 -179.97342 740.31241
|
|
4470.0000 -188.66510 -181.76132 6.90379 2.44877 -180.26374 724.32373
|
|
4475.0000 -188.23152 -181.05997 7.17155 2.36314 -181.80007 671.29047
|
|
4480.0000 -187.18061 -178.77539 8.40522 2.45988 -180.06430 739.61006
|
|
4485.0000 -187.90154 -181.27295 6.62859 2.45618 -180.13079 711.86955
|
|
4490.0000 -187.49243 -180.89492 6.59751 2.39971 -181.14395 675.44783
|
|
4495.0000 -187.46825 -180.51616 6.95209 2.45856 -180.08794 722.00721
|
|
4500.0000 -187.22757 -179.24538 7.98219 2.44000 -180.42110 709.00022
|
|
FREEZING PROCESS: loop number 19 T-loop= 680.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 680.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.01616 2.03224 -1.99220
|
|
force_rgl> df(natom) -0.05877 -0.88135 1.18889
|
|
4505.0000 -187.25276 -180.86814 6.38462 2.46354 -179.99864 739.30261
|
|
4510.0000 -187.03808 -180.45976 6.57832 2.44301 -180.36704 718.90040
|
|
4515.0000 -188.12437 -180.20675 7.91762 2.46386 -179.99297 732.27295
|
|
4520.0000 -187.16920 -180.67716 6.49205 2.42528 -180.68516 723.79786
|
|
4525.0000 -188.21918 -180.13379 8.08539 2.43479 -180.51453 728.43591
|
|
4530.0000 -186.82654 -179.72964 7.09689 2.47102 -179.86447 743.13619
|
|
4535.0000 -187.26766 -180.35543 6.91223 2.50389 -179.27468 740.96520
|
|
4540.0000 -188.00726 -180.92377 7.08349 2.43281 -180.55003 706.84370
|
|
4545.0000 -188.98157 -182.80292 6.17865 2.37777 -181.53753 671.64069
|
|
4550.0000 -188.78958 -181.96887 6.82070 2.39631 -181.20484 692.02260
|
|
4555.0000 -188.58845 -182.29113 6.29731 2.35599 -181.92841 660.11909
|
|
4560.0000 -189.43233 -182.54629 6.88605 2.35225 -181.99537 652.44900
|
|
4565.0000 -188.19675 -181.94088 6.25588 2.32945 -182.40458 668.33729
|
|
4570.0000 -188.46276 -181.29695 7.16581 2.36570 -181.75405 709.86009
|
|
4575.0000 -189.02823 -182.65393 6.37430 2.34476 -182.12983 666.65045
|
|
4580.0000 -187.92036 -181.47458 6.44578 2.34184 -182.18216 687.48666
|
|
4585.0000 -187.80672 -181.72642 6.08030 2.38840 -181.34680 690.12881
|
|
4590.0000 -188.75431 -181.83714 6.91717 2.35143 -182.01018 663.33052
|
|
4595.0000 -189.11111 -183.72239 5.38872 2.29914 -182.94838 635.58619
|
|
4600.0000 -189.48323 -182.89905 6.58418 2.32511 -182.48233 637.85487
|
|
4605.0000 -189.05888 -182.62856 6.43032 2.28210 -183.25419 632.45470
|
|
4610.0000 -188.59598 -182.45953 6.13645 2.36775 -181.71738 675.94250
|
|
4615.0000 -188.64775 -182.70488 5.94287 2.31625 -182.64130 644.07713
|
|
4620.0000 -188.20315 -181.47293 6.73021 2.33554 -182.29533 661.94333
|
|
4625.0000 -188.66620 -181.66977 6.99643 2.34472 -182.13048 659.49974
|
|
4630.0000 -188.46224 -181.38342 7.07883 2.37093 -181.66032 665.53172
|
|
4635.0000 -188.72667 -181.37721 7.34945 2.37529 -181.58202 685.56689
|
|
4640.0000 -188.12543 -181.08684 7.03859 2.41809 -180.81418 720.74134
|
|
4645.0000 -188.44589 -181.29285 7.15304 2.36952 -181.68556 705.96421
|
|
4650.0000 -188.64224 -182.32427 6.31797 2.35134 -182.01184 675.65482
|
|
4655.0000 -190.03157 -183.43178 6.59979 2.35537 -181.93941 659.92355
|
|
4660.0000 -190.49338 -184.44799 6.04539 2.25577 -183.72658 605.05705
|
|
4665.0000 -189.89026 -183.29899 6.59127 2.23125 -184.16651 599.21223
|
|
4670.0000 -188.73879 -182.88473 5.85406 2.28812 -183.14607 620.77186
|
|
4675.0000 -188.49497 -181.35326 7.14172 2.37192 -181.64245 687.59691
|
|
4680.0000 -186.87800 -180.75871 6.11929 2.44945 -180.25146 741.66712
|
|
4685.0000 -187.94223 -181.29495 6.64728 2.44152 -180.39375 727.57699
|
|
4690.0000 -188.16044 -181.03385 7.12659 2.41462 -180.87648 726.86272
|
|
4695.0000 -188.57864 -182.14085 6.43779 2.36732 -181.72509 670.63161
|
|
4700.0000 -188.51468 -180.97743 7.53726 2.35835 -181.88609 680.34346
|
|
4705.0000 -188.01755 -181.13295 6.88459 2.38142 -181.47214 659.07127
|
|
4710.0000 -187.78561 -182.00015 5.78546 2.41014 -180.95682 680.99568
|
|
4715.0000 -187.46200 -180.96916 6.49284 2.43269 -180.55210 721.66615
|
|
4720.0000 -188.81125 -182.17521 6.63604 2.37232 -181.63540 677.06146
|
|
4725.0000 -186.74406 -181.29908 5.44498 2.34721 -182.08593 656.80953
|
|
4730.0000 -188.63743 -182.39542 6.24201 2.38563 -181.39659 677.57637
|
|
4735.0000 -188.58487 -181.09232 7.49255 2.37078 -181.66304 699.19810
|
|
4740.0000 -187.44196 -180.26774 7.17422 2.42635 -180.66592 717.31491
|
|
4745.0000 -187.89478 -181.94915 5.94562 2.39770 -181.18002 710.88316
|
|
4750.0000 -189.51041 -182.78296 6.72745 2.34625 -182.10317 670.06463
|
|
FREEZING PROCESS: loop number 20 T-loop= 655.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 655.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.78655 0.01421 1.73534
|
|
force_rgl> df(natom) -3.54249 -0.53199 0.05363
|
|
4755.0000 -188.75269 -181.63574 7.11694 2.34430 -182.13802 650.13211
|
|
4760.0000 -188.33133 -182.57556 5.75577 2.36441 -181.77732 686.41628
|
|
4765.0000 -188.63339 -182.71201 5.92139 2.33325 -182.33640 661.54347
|
|
4770.0000 -188.89986 -181.95420 6.94567 2.31428 -182.67668 643.13420
|
|
4775.0000 -188.97673 -181.53226 7.44447 2.35864 -181.88079 671.05862
|
|
4780.0000 -188.31358 -181.58349 6.73009 2.38084 -181.48246 683.86948
|
|
4785.0000 -188.87019 -182.76569 6.10450 2.39112 -181.29813 708.91153
|
|
4790.0000 -188.75655 -182.41670 6.33985 2.28695 -183.16702 648.96849
|
|
4795.0000 -189.21577 -182.46684 6.74893 2.30554 -182.83361 646.71464
|
|
4800.0000 -188.95963 -182.87943 6.08020 2.32258 -182.52772 641.66226
|
|
4805.0000 -189.27510 -182.84299 6.43210 2.31634 -182.63984 647.31266
|
|
4810.0000 -189.65763 -182.96388 6.69376 2.30878 -182.77542 653.51205
|
|
4815.0000 -190.20488 -184.83687 5.36802 2.25175 -183.79872 620.73561
|
|
4820.0000 -189.95653 -183.89914 6.05739 2.21704 -184.42145 567.15939
|
|
4825.0000 -189.32053 -182.97788 6.34265 2.30042 -182.92543 635.27316
|
|
4830.0000 -188.16379 -182.41195 5.75184 2.32938 -182.40575 651.33042
|
|
4835.0000 -189.38279 -182.51813 6.86467 2.32275 -182.52468 650.33791
|
|
4840.0000 -188.53900 -182.74179 5.79721 2.34022 -182.21126 648.80551
|
|
4845.0000 -189.66379 -183.19660 6.46719 2.31272 -182.70467 635.30010
|
|
4850.0000 -188.31226 -182.89147 5.42079 2.32272 -182.52529 655.36061
|
|
4855.0000 -188.50771 -181.42673 7.08098 2.35870 -181.87980 687.37578
|
|
4860.0000 -188.54247 -181.90574 6.63674 2.37246 -181.63282 674.50579
|
|
4865.0000 -190.15590 -183.04447 7.11143 2.30407 -182.85991 639.43031
|
|
4870.0000 -188.25868 -181.14840 7.11029 2.34963 -182.04249 674.25584
|
|
4875.0000 -189.05677 -182.26797 6.78880 2.35546 -181.93788 667.24544
|
|
4880.0000 -188.59010 -182.61720 5.97290 2.31164 -182.72413 655.79830
|
|
4885.0000 -188.50167 -182.67719 5.82447 2.31990 -182.57592 639.89324
|
|
4890.0000 -189.67335 -182.98819 6.68516 2.27746 -183.33739 623.80670
|
|
4895.0000 -188.47686 -182.14550 6.33136 2.31019 -182.75008 648.12859
|
|
4900.0000 -188.15578 -181.82650 6.32928 2.34612 -182.10547 677.62893
|
|
4905.0000 -189.35250 -183.65781 5.69469 2.32448 -182.49373 637.10662
|
|
4910.0000 -189.94807 -182.67641 7.27166 2.29256 -183.06638 644.92425
|
|
4915.0000 -189.72240 -183.54776 6.17465 2.31650 -182.63686 638.00354
|
|
4920.0000 -187.69535 -181.38656 6.30880 2.31982 -182.57730 641.02400
|
|
4925.0000 -188.04850 -181.34778 6.70072 2.39794 -181.17575 692.04659
|
|
4930.0000 -188.89645 -182.13564 6.76081 2.32877 -182.41667 643.96094
|
|
4935.0000 -187.73235 -181.64635 6.08600 2.36285 -181.80523 670.39389
|
|
4940.0000 -187.68434 -181.23837 6.44596 2.38061 -181.48665 659.78849
|
|
4945.0000 -189.12611 -182.34376 6.78235 2.33628 -182.28200 664.79653
|
|
4950.0000 -188.69436 -182.87749 5.81688 2.29726 -182.98203 623.23716
|
|
4955.0000 -189.75167 -183.43658 6.31509 2.26991 -183.47281 608.69731
|
|
4960.0000 -189.33256 -184.45740 4.87516 2.24216 -183.97065 584.75315
|
|
4965.0000 -190.39560 -184.36269 6.03291 2.22085 -184.35308 570.48675
|
|
4970.0000 -189.25750 -183.51611 5.74139 2.23317 -184.13194 579.03512
|
|
4975.0000 -187.71460 -182.30826 5.40634 2.29123 -183.09034 606.65156
|
|
4980.0000 -187.97986 -181.95729 6.02257 2.35702 -181.90981 642.83895
|
|
4985.0000 -188.27410 -181.11024 7.16386 2.40698 -181.01349 682.64393
|
|
4990.0000 -188.29488 -182.43243 5.86244 2.35365 -181.97042 654.10422
|
|
4995.0000 -187.99075 -182.22823 5.76252 2.30709 -182.80580 617.45377
|
|
5000.0000 -189.41400 -182.49619 6.91780 2.31531 -182.65829 632.25951
|
|
FREEZING PROCESS: loop number 21 T-loop= 630.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 630.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.39532 2.58955 0.81088
|
|
force_rgl> df(natom) -0.83163 -0.37711 -0.50704
|
|
5005.0000 -188.53520 -182.57470 5.96050 2.31317 -182.69660 642.57644
|
|
5010.0000 -188.80198 -183.13800 5.66397 2.30718 -182.80417 643.84055
|
|
5015.0000 -188.82476 -182.03100 6.79376 2.28852 -183.13888 639.35439
|
|
5020.0000 -189.32775 -182.78638 6.54137 2.32494 -182.48549 669.69973
|
|
5025.0000 -189.01264 -183.27446 5.73818 2.29076 -183.09872 626.73804
|
|
5030.0000 -189.74334 -183.44353 6.29981 2.26909 -183.48758 615.89173
|
|
5035.0000 -188.99734 -182.62580 6.37155 2.32185 -182.54092 653.72131
|
|
5040.0000 -189.00283 -183.00796 5.99487 2.28519 -183.19863 616.40615
|
|
5045.0000 -188.76534 -183.27784 5.48750 2.28107 -183.27253 619.94944
|
|
5050.0000 -189.66724 -184.32839 5.33885 2.25533 -183.73445 611.57248
|
|
5055.0000 -188.27193 -181.68871 6.58322 2.29973 -182.93775 626.69167
|
|
5060.0000 -187.80595 -181.85971 5.94623 2.33636 -182.28057 634.12119
|
|
5065.0000 -188.77631 -181.95489 6.82142 2.35581 -181.93157 654.30534
|
|
5070.0000 -188.26858 -182.56170 5.70687 2.31484 -182.66671 636.26382
|
|
5075.0000 -188.34291 -182.93628 5.40664 2.32868 -182.41836 631.16700
|
|
5080.0000 -189.56269 -183.65455 5.90814 2.28803 -183.14764 601.73917
|
|
5085.0000 -189.27982 -182.85470 6.42512 2.29537 -183.01609 626.73308
|
|
5090.0000 -189.19664 -183.56470 5.63194 2.27162 -183.44206 618.02589
|
|
5095.0000 -189.32815 -182.13872 7.18943 2.28582 -183.18728 636.86305
|
|
5100.0000 -189.35028 -183.61471 5.73557 2.30939 -182.76447 662.00200
|
|
5105.0000 -189.92555 -183.63734 6.28821 2.26616 -183.54014 610.33088
|
|
5110.0000 -188.23616 -182.93211 5.30405 2.28193 -183.25723 612.74980
|
|
5115.0000 -190.70368 -184.93113 5.77254 2.25015 -183.82739 592.45402
|
|
5120.0000 -189.99487 -184.77334 5.22153 2.20634 -184.61346 565.71665
|
|
5125.0000 -188.75962 -183.23779 5.52183 2.23235 -184.14672 580.72545
|
|
5130.0000 -189.63007 -184.20554 5.42453 2.21534 -184.45190 564.67129
|
|
5135.0000 -188.97705 -182.93588 6.04116 2.27549 -183.37264 613.64613
|
|
5140.0000 -189.18271 -182.91764 6.26507 2.26555 -183.55103 595.34183
|
|
5145.0000 -189.72011 -183.27771 6.44240 2.28040 -183.28453 618.77638
|
|
5150.0000 -189.39151 -183.37301 6.01850 2.27422 -183.39545 627.78341
|
|
5155.0000 -190.27573 -183.91785 6.35787 2.25862 -183.67540 618.29850
|
|
5160.0000 -188.24950 -181.77427 6.47522 2.33949 -182.22448 662.02782
|
|
5165.0000 -188.49708 -182.77607 5.72101 2.36966 -181.68303 697.76062
|
|
5170.0000 -189.12156 -182.22794 6.89362 2.30582 -182.82854 645.02425
|
|
5175.0000 -187.90135 -181.90644 5.99491 2.33918 -182.22991 665.77134
|
|
5180.0000 -190.01119 -184.18308 5.82811 2.30054 -182.92316 626.62042
|
|
5185.0000 -190.38231 -183.88593 6.49638 2.27690 -183.34746 621.46893
|
|
5190.0000 -189.33218 -182.12874 7.20344 2.29049 -183.10365 616.79763
|
|
5195.0000 -188.95012 -183.85160 5.09852 2.31160 -182.72485 634.67555
|
|
5200.0000 -188.27529 -182.12531 6.14998 2.25464 -183.74683 608.24470
|
|
5205.0000 -188.28801 -181.89245 6.39555 2.34442 -182.13600 660.31232
|
|
5210.0000 -188.56383 -183.14177 5.42207 2.32741 -182.44109 641.62507
|
|
5215.0000 -189.61804 -182.82612 6.79191 2.33684 -182.27200 660.80558
|
|
5220.0000 -188.39907 -182.51123 5.88784 2.34915 -182.05113 662.00687
|
|
5225.0000 -187.33125 -181.51321 5.81804 2.35856 -181.88215 688.79439
|
|
5230.0000 -186.95137 -180.53304 6.41833 2.41073 -180.94624 717.82990
|
|
5235.0000 -188.59645 -181.78328 6.81317 2.40159 -181.11025 701.08334
|
|
5240.0000 -188.59925 -182.42909 6.17016 2.37052 -181.66766 684.65591
|
|
5245.0000 -189.09358 -182.45945 6.63413 2.36673 -181.73571 679.00993
|
|
5250.0000 -189.04436 -183.60256 5.44180 2.30843 -182.78165 646.49744
|
|
FREEZING PROCESS: loop number 22 T-loop= 605.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 605.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.75279 -0.74368 -3.45185
|
|
force_rgl> df(natom) 0.21988 0.16523 0.81799
|
|
5255.0000 -189.72601 -184.17187 5.55414 2.26582 -183.54612 606.77260
|
|
5260.0000 -190.54754 -184.54044 6.00709 2.22768 -184.23049 595.17946
|
|
5265.0000 -190.46173 -184.93408 5.52765 2.20217 -184.68821 570.79685
|
|
5270.0000 -189.16338 -183.21970 5.94367 2.22521 -184.27491 594.73208
|
|
5275.0000 -190.70777 -183.95778 6.75000 2.23694 -184.06445 588.62469
|
|
5280.0000 -188.97721 -183.81147 5.16573 2.26100 -183.63265 606.54717
|
|
5285.0000 -189.85628 -184.05159 5.80468 2.22317 -184.31146 576.23448
|
|
5290.0000 -188.43088 -182.05128 6.37960 2.26704 -183.52426 604.73309
|
|
5295.0000 -189.19053 -182.14066 7.04987 2.35214 -181.99736 658.04137
|
|
5300.0000 -190.67751 -184.28659 6.39092 2.29867 -182.95685 632.90221
|
|
5305.0000 -189.34257 -183.21168 6.13089 2.20797 -184.58417 565.11562
|
|
5310.0000 -189.28245 -183.05981 6.22263 2.27772 -183.33260 626.94658
|
|
5315.0000 -189.45411 -183.60267 5.85144 2.27931 -183.30410 614.05947
|
|
5320.0000 -189.58577 -183.77715 5.80862 2.25289 -183.77812 611.03788
|
|
5325.0000 -190.96137 -185.53035 5.43102 2.20963 -184.55437 593.39641
|
|
5330.0000 -190.56411 -184.71527 5.84883 2.19985 -184.72982 580.80302
|
|
5335.0000 -190.70463 -184.31318 6.39145 2.20020 -184.72361 571.02679
|
|
5340.0000 -190.12241 -183.91304 6.20937 2.24405 -183.93677 625.62872
|
|
5345.0000 -190.75429 -184.73011 6.02418 2.16784 -185.30426 554.81616
|
|
5350.0000 -191.06012 -184.50494 6.55517 2.20838 -184.57682 600.24799
|
|
5355.0000 -190.69328 -185.18645 5.50682 2.18029 -185.08075 578.86239
|
|
5360.0000 -188.99667 -183.63085 5.36582 2.22850 -184.21580 583.29235
|
|
5365.0000 -190.07350 -184.76453 5.30897 2.21713 -184.41989 565.17513
|
|
5370.0000 -188.84982 -182.71430 6.13552 2.28345 -183.22980 631.13316
|
|
5375.0000 -190.42977 -184.14450 6.28527 2.27918 -183.30654 614.27263
|
|
5380.0000 -189.68779 -183.48733 6.20046 2.26185 -183.61739 594.81793
|
|
5385.0000 -189.79371 -184.41516 5.37855 2.23135 -184.16460 567.34615
|
|
5390.0000 -189.94695 -183.27818 6.66877 2.22201 -184.33229 581.71981
|
|
5395.0000 -189.98042 -183.66824 6.31218 2.28674 -183.17082 644.10521
|
|
5400.0000 -189.82734 -184.28931 5.53803 2.25049 -183.82122 613.59548
|
|
5405.0000 -189.44959 -183.38157 6.06801 2.25556 -183.73024 613.15734
|
|
5410.0000 -189.52162 -182.75631 6.76531 2.28301 -183.23783 635.78164
|
|
5415.0000 -188.49615 -182.06669 6.42946 2.32600 -182.46644 657.68261
|
|
5420.0000 -188.57169 -182.84629 5.72540 2.30345 -182.87110 637.98441
|
|
5425.0000 -190.05598 -184.74352 5.31246 2.28530 -183.19661 620.62465
|
|
5430.0000 -191.27522 -185.54606 5.72916 2.17558 -185.16538 569.95290
|
|
5435.0000 -189.41683 -184.68294 4.73389 2.13435 -185.90509 538.80694
|
|
5440.0000 -190.14185 -184.47959 5.66226 2.22726 -184.23804 604.82613
|
|
5445.0000 -189.61757 -182.11367 7.50390 2.28167 -183.26185 628.02348
|
|
5450.0000 -188.45610 -181.24345 7.21265 2.33844 -182.24324 633.67625
|
|
5455.0000 -188.13846 -182.10749 6.03097 2.34961 -182.04285 666.65205
|
|
5460.0000 -187.82988 -182.10612 5.72376 2.33529 -182.29969 634.47748
|
|
5465.0000 -189.20092 -182.46265 6.73827 2.37024 -181.67274 669.49267
|
|
5470.0000 -189.25474 -183.78949 5.46525 2.27309 -183.41568 595.35189
|
|
5475.0000 -190.37728 -184.90291 5.47437 2.25241 -183.78684 589.67249
|
|
5480.0000 -190.66464 -184.70172 5.96292 2.19366 -184.84093 581.93564
|
|
5485.0000 -189.99271 -183.80864 6.18407 2.21424 -184.47167 581.66088
|
|
5490.0000 -189.77840 -184.55792 5.22048 2.22873 -184.21172 560.58317
|
|
5495.0000 -188.53525 -183.82529 4.70996 2.23177 -184.15719 565.96556
|
|
5500.0000 -189.66016 -183.82890 5.83126 2.22755 -184.23289 551.72122
|
|
FREEZING PROCESS: loop number 23 T-loop= 580.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 580.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.27515 -2.96037 -0.89367
|
|
force_rgl> df(natom) -1.18806 -2.36525 -3.21641
|
|
5505.0000 -189.59505 -183.72236 5.87268 2.26778 -183.51097 602.87367
|
|
5510.0000 -190.98178 -185.02465 5.95713 2.22826 -184.22005 579.66906
|
|
5515.0000 -191.55578 -186.09601 5.45978 2.16728 -185.31421 552.12201
|
|
5520.0000 -190.58641 -184.47689 6.10951 2.17072 -185.25243 551.98753
|
|
5525.0000 -188.65665 -182.45739 6.19926 2.25933 -183.66268 601.85679
|
|
5530.0000 -189.24279 -184.09946 5.14334 2.26347 -183.58834 587.05589
|
|
5535.0000 -189.44775 -184.19036 5.25739 2.26461 -183.56784 589.33104
|
|
5540.0000 -190.57599 -184.80896 5.76703 2.23102 -184.17063 592.73338
|
|
5545.0000 -191.38115 -185.37064 6.01051 2.16666 -185.32531 562.58531
|
|
5550.0000 -190.70961 -185.21625 5.49335 2.18406 -185.01324 548.75670
|
|
5555.0000 -190.07200 -184.00601 6.06600 2.19551 -184.80769 571.71960
|
|
5560.0000 -189.79877 -184.50188 5.29689 2.24987 -183.83243 599.00914
|
|
5565.0000 -190.33931 -184.94123 5.39807 2.20765 -184.58995 561.34865
|
|
5570.0000 -190.77503 -184.62754 6.14749 2.18358 -185.02179 557.16458
|
|
5575.0000 -190.62243 -185.01744 5.60499 2.17773 -185.12667 590.44978
|
|
5580.0000 -191.46500 -184.70342 6.76159 2.19138 -184.88179 631.97176
|
|
5585.0000 -190.74406 -185.32790 5.41616 2.15218 -185.58511 589.88075
|
|
5590.0000 -191.88806 -184.83487 7.05319 2.21692 -184.42359 636.01243
|
|
5595.0000 -189.58425 -183.94646 5.63779 2.22267 -184.32043 582.60145
|
|
5600.0000 -190.35179 -184.76537 5.58642 2.20851 -184.57453 564.80024
|
|
5605.0000 -189.72906 -184.54092 5.18814 2.21229 -184.50661 563.23199
|
|
5610.0000 -190.93356 -184.61735 6.31621 2.18550 -184.98737 559.90080
|
|
5615.0000 -190.17159 -184.37947 5.79212 2.24588 -183.90399 608.33459
|
|
5620.0000 -190.13133 -183.12881 7.00251 2.25725 -183.70005 608.59310
|
|
5625.0000 -190.09424 -183.85746 6.23678 2.25502 -183.74001 593.88118
|
|
5630.0000 -190.64190 -185.29031 5.35159 2.21917 -184.38324 565.69431
|
|
5635.0000 -189.96408 -184.77093 5.19315 2.18281 -185.03565 534.49174
|
|
5640.0000 -189.87973 -184.53862 5.34111 2.23630 -184.07586 584.41049
|
|
5645.0000 -191.03574 -185.38007 5.65567 2.17510 -185.17386 564.93233
|
|
5650.0000 -189.60944 -183.83853 5.77091 2.20660 -184.60871 586.59741
|
|
5655.0000 -189.85652 -184.67452 5.18200 2.25615 -183.71964 606.69333
|
|
5660.0000 -189.95331 -184.94523 5.00808 2.22594 -184.26177 568.23305
|
|
5665.0000 -190.65548 -186.05744 4.59803 2.17483 -185.17878 540.23035
|
|
5670.0000 -190.99230 -186.11404 4.87827 2.15628 -185.51152 543.81576
|
|
5675.0000 -192.12829 -185.49598 6.63231 2.13444 -185.90350 530.88488
|
|
5680.0000 -190.92906 -185.52242 5.40664 2.17867 -185.10987 579.10894
|
|
5685.0000 -190.50420 -184.96894 5.53526 2.18504 -184.99553 566.84458
|
|
5690.0000 -189.99056 -184.77369 5.21687 2.20276 -184.67764 569.81062
|
|
5695.0000 -190.14534 -183.60218 6.54316 2.21747 -184.41374 568.01233
|
|
5700.0000 -189.29477 -183.42002 5.87474 2.25628 -183.71728 606.55479
|
|
5705.0000 -188.60350 -183.04006 5.56344 2.26336 -183.59043 616.63638
|
|
5710.0000 -188.05295 -182.29332 5.75962 2.33799 -182.25135 646.23793
|
|
5715.0000 -189.84199 -183.97683 5.86516 2.28963 -183.11900 621.80422
|
|
5720.0000 -191.24044 -185.77311 5.46733 2.23323 -184.13088 581.34614
|
|
5725.0000 -190.63383 -185.78608 4.84775 2.15667 -185.50458 534.64362
|
|
5730.0000 -190.80697 -184.71644 6.09053 2.15553 -185.52498 545.23029
|
|
5735.0000 -189.58776 -183.97031 5.61744 2.23126 -184.16632 584.28346
|
|
5740.0000 -190.54447 -185.54299 5.00148 2.19375 -184.83921 562.01423
|
|
5745.0000 -191.21315 -185.24662 5.96652 2.16776 -185.30563 557.77667
|
|
5750.0000 -190.10138 -185.12686 4.97452 2.16700 -185.31919 550.97292
|
|
FREEZING PROCESS: loop number 24 T-loop= 555.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 555.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.30714 1.98525 1.14714
|
|
force_rgl> df(natom) -0.15150 -1.41602 -0.61607
|
|
5755.0000 -191.07300 -185.73197 5.34102 2.17138 -185.24074 556.83891
|
|
5760.0000 -190.83738 -185.74817 5.08921 2.14264 -185.75631 541.82853
|
|
5765.0000 -190.24859 -185.07702 5.17158 2.14700 -185.67818 545.92773
|
|
5770.0000 -191.28091 -185.82457 5.45634 2.14771 -185.66531 553.26467
|
|
5775.0000 -189.55113 -184.03009 5.52105 2.19085 -184.89130 563.73845
|
|
5780.0000 -189.86425 -184.39515 5.46910 2.23911 -184.02535 605.53738
|
|
5785.0000 -189.95437 -184.40299 5.55138 2.20578 -184.62351 556.67457
|
|
5790.0000 -190.28034 -184.73314 5.54720 2.20621 -184.61566 569.60279
|
|
5795.0000 -190.33225 -185.37664 4.95561 2.16432 -185.36728 561.14214
|
|
5800.0000 -190.42001 -185.10132 5.31869 2.18461 -185.00332 546.51682
|
|
5805.0000 -190.69744 -185.45779 5.23964 2.16839 -185.29434 565.57148
|
|
5810.0000 -191.08608 -185.29932 5.78676 2.16452 -185.36383 559.83573
|
|
5815.0000 -191.47582 -186.45300 5.02282 2.13389 -185.91323 538.95060
|
|
5820.0000 -190.34416 -184.73489 5.60927 2.14915 -185.63944 549.30254
|
|
5825.0000 -190.95179 -185.96104 4.99075 2.13781 -185.84295 530.01358
|
|
5830.0000 -190.16465 -185.62387 4.54077 2.14317 -185.74687 514.68609
|
|
5835.0000 -190.48045 -185.52511 4.95534 2.19156 -184.87857 537.69785
|
|
5840.0000 -189.96038 -184.62339 5.33699 2.14555 -185.70408 515.45766
|
|
5845.0000 -189.66361 -184.02233 5.64128 2.20894 -184.56677 565.15118
|
|
5850.0000 -190.55185 -184.78576 5.76609 2.19809 -184.76134 559.90098
|
|
5855.0000 -191.00575 -185.27268 5.73308 2.20260 -184.68051 597.21244
|
|
5860.0000 -192.00951 -186.45054 5.55896 2.13424 -185.90699 552.35427
|
|
5865.0000 -191.36112 -186.19626 5.16486 2.09750 -186.56630 531.44364
|
|
5870.0000 -190.78882 -184.97594 5.81288 2.15516 -185.53167 571.51110
|
|
5875.0000 -191.15558 -185.24757 5.90801 2.17893 -185.10527 587.46869
|
|
5880.0000 -191.49560 -184.84113 6.65448 2.21259 -184.50118 592.50399
|
|
5885.0000 -190.32133 -185.23066 5.09066 2.18362 -185.02101 550.56339
|
|
5890.0000 -190.17904 -184.37191 5.80713 2.17316 -185.20881 553.33585
|
|
5895.0000 -190.32409 -185.08221 5.24188 2.21262 -184.50066 575.04994
|
|
5900.0000 -191.16088 -185.61080 5.55008 2.16142 -185.41939 564.31873
|
|
5905.0000 -191.39478 -185.57240 5.82238 2.18680 -184.96407 587.67980
|
|
5910.0000 -189.87314 -183.74027 6.13287 2.17421 -185.18997 566.17668
|
|
5915.0000 -191.09155 -185.57810 5.51345 2.18137 -185.06133 563.32257
|
|
5920.0000 -190.46086 -185.42232 5.03854 2.14761 -185.66721 527.10451
|
|
5925.0000 -190.69744 -185.24195 5.45549 2.16209 -185.40741 540.41951
|
|
5930.0000 -191.19702 -185.80035 5.39667 2.15865 -185.46909 542.51524
|
|
5935.0000 -191.07802 -185.29042 5.78760 2.16005 -185.44396 542.59323
|
|
5940.0000 -189.95377 -184.03749 5.91629 2.18001 -185.08574 565.22570
|
|
5945.0000 -191.49972 -184.33733 7.16240 2.22245 -184.32436 626.58797
|
|
5950.0000 -190.79542 -185.03470 5.76072 2.17638 -185.15093 597.65689
|
|
5955.0000 -191.09413 -186.14503 4.94910 2.16066 -185.43295 554.60685
|
|
5960.0000 -191.27423 -185.23255 6.04169 2.12591 -186.05642 530.96837
|
|
5965.0000 -191.06927 -186.15882 4.91046 2.15937 -185.45617 565.17012
|
|
5970.0000 -190.64669 -185.90568 4.74102 2.13723 -185.85338 521.22380
|
|
5975.0000 -191.07300 -185.49502 5.57798 2.16290 -185.39282 543.05270
|
|
5980.0000 -190.42187 -185.34707 5.07481 2.17178 -185.23347 564.35406
|
|
5985.0000 -190.53222 -185.68420 4.84801 2.10575 -186.41815 504.37196
|
|
5990.0000 -191.76306 -186.22851 5.53455 2.13274 -185.93392 531.46026
|
|
5995.0000 -190.87058 -185.72059 5.14999 2.12050 -186.15353 527.81233
|
|
6000.0000 -190.98211 -185.78460 5.19751 2.18074 -185.07269 575.80290
|
|
FREEZING PROCESS: loop number 25 T-loop= 530.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 530.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.69361 3.46388 -1.03069
|
|
force_rgl> df(natom) 2.05007 -1.24766 -0.22628
|
|
6005.0000 -191.17088 -185.41907 5.75181 2.12893 -186.00227 536.14929
|
|
6010.0000 -191.41472 -185.66101 5.75371 2.15230 -185.58301 537.14355
|
|
6015.0000 -190.85508 -185.77970 5.07538 2.14131 -185.78018 518.37732
|
|
6020.0000 -191.37433 -186.63262 4.74170 2.14657 -185.68573 508.92821
|
|
6025.0000 -190.72802 -185.93594 4.79208 2.08986 -186.70329 466.25007
|
|
6030.0000 -190.76264 -186.34698 4.41566 2.14055 -185.79386 502.38841
|
|
6035.0000 -189.99858 -184.50729 5.49129 2.17119 -185.24403 523.19650
|
|
6040.0000 -189.75120 -183.70727 6.04393 2.21161 -184.51889 577.33336
|
|
6045.0000 -190.67230 -184.91398 5.75832 2.22346 -184.30615 577.61569
|
|
6050.0000 -191.04388 -186.48637 4.55751 2.13296 -185.92996 533.46305
|
|
6055.0000 -191.10149 -186.38636 4.71514 2.13089 -185.96716 535.82831
|
|
6060.0000 -192.41486 -187.56279 4.85207 2.08349 -186.81757 480.46302
|
|
6065.0000 -191.76088 -186.73362 5.02726 2.06554 -187.13970 474.92810
|
|
6070.0000 -191.31672 -185.78289 5.53383 2.10783 -186.38088 494.18864
|
|
6075.0000 -191.18472 -185.53065 5.65406 2.13768 -185.84525 531.40623
|
|
6080.0000 -190.65027 -185.69190 4.95836 2.15011 -185.62230 527.06152
|
|
6085.0000 -191.04132 -186.26206 4.77927 2.14827 -185.65529 527.91496
|
|
6090.0000 -190.93289 -185.61628 5.31660 2.14222 -185.76383 527.75203
|
|
6095.0000 -191.24394 -186.26388 4.98006 2.14121 -185.78199 539.87969
|
|
6100.0000 -192.37469 -188.07811 4.29658 2.09100 -186.68293 497.03773
|
|
6105.0000 -191.47301 -186.02934 5.44367 2.09887 -186.54164 518.86227
|
|
6110.0000 -191.39573 -185.93035 5.46537 2.14303 -185.74933 561.85657
|
|
6115.0000 -192.39986 -187.68274 4.71712 2.08999 -186.70093 542.69276
|
|
6120.0000 -192.57547 -187.30407 5.27140 2.02265 -187.90915 484.84508
|
|
6125.0000 -192.38701 -187.22111 5.16590 2.08253 -186.83476 535.20811
|
|
6130.0000 -192.96691 -186.82091 6.14600 2.06006 -187.23798 513.30209
|
|
6135.0000 -192.13723 -186.76087 5.37635 2.10400 -186.44962 542.10204
|
|
6140.0000 -191.15586 -185.94840 5.20746 2.10548 -186.42307 544.70908
|
|
6145.0000 -191.00469 -186.70124 4.30345 2.09362 -186.63582 543.16414
|
|
6150.0000 -192.84789 -187.78692 5.06096 2.06451 -187.15815 509.69050
|
|
6155.0000 -192.71118 -187.13525 5.57594 2.03205 -187.74053 490.54783
|
|
6160.0000 -191.65203 -187.06721 4.58482 2.06464 -187.15581 521.15239
|
|
6165.0000 -191.93449 -186.49678 5.43771 2.07276 -187.01017 514.79313
|
|
6170.0000 -190.83551 -186.12771 4.70780 2.10848 -186.36930 536.96781
|
|
6175.0000 -190.97039 -185.40876 5.56162 2.11856 -186.18840 549.87794
|
|
6180.0000 -190.16646 -184.89488 5.27158 2.15044 -185.61630 585.43634
|
|
6185.0000 -191.26684 -186.09888 5.16796 2.16477 -185.35925 605.18166
|
|
6190.0000 -191.60025 -186.57243 5.02782 2.11347 -186.27972 543.38648
|
|
6195.0000 -191.63561 -186.03948 5.59614 2.10095 -186.50433 514.23310
|
|
6200.0000 -192.26873 -187.83492 4.43381 2.12066 -186.15066 550.55649
|
|
6205.0000 -192.59784 -187.31851 5.27933 2.06080 -187.22471 526.71401
|
|
6210.0000 -191.51885 -186.85249 4.66636 2.09168 -186.67058 528.90578
|
|
6215.0000 -191.65439 -186.50952 5.14487 2.10159 -186.49277 521.23846
|
|
6220.0000 -191.85278 -187.11779 4.73500 2.07280 -187.00938 482.61777
|
|
6225.0000 -191.54539 -186.82377 4.72161 2.07424 -186.98356 512.65155
|
|
6230.0000 -191.49898 -186.15616 5.34282 2.11144 -186.31616 520.44216
|
|
6235.0000 -192.12312 -186.95757 5.16555 2.10674 -186.40037 528.39566
|
|
6240.0000 -191.63830 -187.21856 4.41974 2.07469 -186.97549 510.48494
|
|
6245.0000 -191.09908 -186.06464 5.03444 2.07881 -186.90153 488.74951
|
|
6250.0000 -190.95156 -185.78350 5.16806 2.11416 -186.26735 544.92371
|
|
FREEZING PROCESS: loop number 26 T-loop= 505.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 505.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.17261 1.18214 -1.02058
|
|
force_rgl> df(natom) 0.32408 -0.43719 1.34149
|
|
6255.0000 -191.69282 -187.56958 4.12324 2.11319 -186.28467 519.01995
|
|
6260.0000 -192.52930 -188.15005 4.37925 2.05280 -187.36832 467.91713
|
|
6265.0000 -191.39670 -187.45883 3.93787 2.01878 -187.97871 428.38640
|
|
6270.0000 -191.94113 -187.44627 4.49486 2.03598 -187.67003 478.68130
|
|
6275.0000 -192.31326 -187.52942 4.78384 2.05450 -187.33773 501.69999
|
|
6280.0000 -190.74525 -185.75928 4.98597 2.07174 -187.02839 506.50124
|
|
6285.0000 -190.95399 -186.06699 4.88700 2.13867 -185.82749 551.71044
|
|
6290.0000 -191.51567 -187.02404 4.49163 2.08984 -186.70374 490.99855
|
|
6295.0000 -191.12468 -186.51168 4.61300 2.07816 -186.91330 506.99461
|
|
6300.0000 -190.35454 -185.79521 4.55933 2.11399 -186.27039 531.95758
|
|
6305.0000 -192.27845 -187.45801 4.82044 2.12621 -186.05103 547.06270
|
|
6310.0000 -192.96168 -188.46609 4.49558 1.98942 -188.50537 447.05333
|
|
6315.0000 -193.40370 -188.38717 5.01653 1.99006 -188.49391 442.89669
|
|
6320.0000 -192.14883 -187.55996 4.58887 2.01935 -187.96835 454.03905
|
|
6325.0000 -191.16416 -186.27965 4.88450 2.09089 -186.68487 493.85329
|
|
6330.0000 -191.14494 -185.84865 5.29629 2.12071 -186.14974 518.24393
|
|
6335.0000 -192.50576 -187.16991 5.33585 2.12482 -186.07604 561.01142
|
|
6340.0000 -193.08305 -187.47908 5.60397 2.05916 -187.25415 519.64746
|
|
6345.0000 -191.83163 -186.64095 5.19067 2.07447 -186.97940 529.01037
|
|
6350.0000 -192.16830 -187.07323 5.09507 2.05669 -187.29854 510.86244
|
|
6355.0000 -190.91342 -185.56258 5.35084 2.11552 -186.24288 535.95853
|
|
6360.0000 -191.37580 -185.88895 5.48684 2.17686 -185.14242 548.39046
|
|
6365.0000 -191.54401 -186.69048 4.85353 2.13079 -185.96886 536.39891
|
|
6370.0000 -190.94363 -185.99058 4.95305 2.08320 -186.82276 498.53670
|
|
6375.0000 -191.14117 -186.49612 4.64506 2.12440 -186.08367 549.15844
|
|
6380.0000 -191.76590 -185.99939 5.76651 2.12311 -186.10674 540.38604
|
|
6385.0000 -191.36024 -186.23815 5.12209 2.09177 -186.66913 512.22310
|
|
6390.0000 -192.66690 -188.10157 4.56533 2.07794 -186.91713 498.73705
|
|
6395.0000 -192.61003 -186.47354 6.13649 2.06834 -187.08940 522.98165
|
|
6400.0000 -192.20223 -187.59493 4.60730 2.05962 -187.24585 517.33102
|
|
6405.0000 -192.79365 -188.00954 4.78412 2.04108 -187.57846 508.58531
|
|
6410.0000 -192.78619 -188.20937 4.57682 2.01344 -188.07452 487.61819
|
|
6415.0000 -192.00717 -187.48600 4.52117 2.04670 -187.47769 510.58653
|
|
6420.0000 -192.38828 -186.49630 5.89198 2.06426 -187.16261 516.24558
|
|
6425.0000 -191.93039 -186.35854 5.57185 2.10983 -186.34498 545.19561
|
|
6430.0000 -192.80319 -188.07938 4.72381 2.05844 -187.26698 510.83064
|
|
6435.0000 -192.90534 -188.44374 4.46159 2.00589 -188.20987 471.26256
|
|
6440.0000 -192.43581 -188.09651 4.33930 2.00743 -188.18224 461.13153
|
|
6445.0000 -191.57673 -187.14478 4.43195 2.01873 -187.97950 466.56668
|
|
6450.0000 -192.15907 -186.86930 5.28977 2.05651 -187.30177 512.23293
|
|
6455.0000 -192.34046 -186.85019 5.49026 2.08272 -186.83143 527.22877
|
|
6460.0000 -193.12962 -187.74623 5.38339 2.06276 -187.18946 516.95703
|
|
6465.0000 -192.97207 -187.92111 5.05096 2.04156 -187.56993 497.68416
|
|
6470.0000 -192.67285 -187.67805 4.99479 2.02496 -187.86772 481.90063
|
|
6475.0000 -192.29736 -188.00539 4.29196 2.04499 -187.50835 495.77399
|
|
6480.0000 -192.93092 -187.68489 5.24603 2.03108 -187.75790 488.80600
|
|
6485.0000 -192.20749 -187.24593 4.96157 2.04475 -187.51276 500.05383
|
|
6490.0000 -191.84948 -187.23373 4.61575 2.06233 -187.19728 514.32827
|
|
6495.0000 -192.94730 -188.35089 4.59641 2.05982 -187.24235 517.43423
|
|
6500.0000 -192.61874 -187.73134 4.88740 2.02682 -187.83435 487.04105
|
|
FREEZING PROCESS: loop number 27 T-loop= 480.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 480.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.83591 0.88742 -0.75059
|
|
force_rgl> df(natom) 1.56893 -2.56021 0.70655
|
|
6505.0000 -191.41120 -186.80904 4.60217 2.04970 -187.42385 490.67772
|
|
6510.0000 -191.61321 -187.31886 4.29436 2.05999 -187.23916 479.63188
|
|
6515.0000 -193.03645 -188.02774 5.00870 2.03724 -187.64750 476.66248
|
|
6520.0000 -192.31886 -187.88287 4.43598 2.00658 -188.19749 469.60373
|
|
6525.0000 -192.32277 -187.50596 4.81681 2.03409 -187.70401 494.93113
|
|
6530.0000 -193.43913 -188.87615 4.56299 1.99769 -188.35699 466.28747
|
|
6535.0000 -193.35395 -188.39646 4.95749 1.95873 -189.05615 435.89498
|
|
6540.0000 -192.76026 -188.00155 4.75872 2.01110 -188.11637 480.31350
|
|
6545.0000 -193.10018 -188.69607 4.40411 1.99340 -188.43401 460.50811
|
|
6550.0000 -192.99520 -189.14439 3.85081 1.99562 -188.39422 461.34671
|
|
6555.0000 -192.63586 -188.30028 4.33558 1.94302 -189.33787 413.22388
|
|
6560.0000 -192.32220 -187.87621 4.44599 1.99240 -188.45187 454.92399
|
|
6565.0000 -192.55056 -188.53559 4.01497 1.97415 -188.77946 434.42072
|
|
6570.0000 -193.73935 -189.84591 3.89344 1.94940 -189.22351 420.77139
|
|
6575.0000 -193.99910 -189.70020 4.29889 1.93791 -189.42965 409.53344
|
|
6580.0000 -193.55577 -188.25947 5.29630 2.00416 -188.24088 473.77317
|
|
6585.0000 -192.48340 -187.65111 4.83229 2.00539 -188.21896 462.93069
|
|
6590.0000 -193.42032 -188.81243 4.60789 2.03910 -187.61412 484.62355
|
|
6595.0000 -192.79524 -188.42069 4.37455 2.01540 -188.03936 475.35859
|
|
6600.0000 -192.47305 -187.33147 5.14158 2.02897 -187.79577 489.70594
|
|
6605.0000 -192.34786 -187.26026 5.08760 2.06339 -187.17826 511.52936
|
|
6610.0000 -192.13416 -187.10036 5.03380 2.03788 -187.63592 490.31282
|
|
6615.0000 -192.42544 -187.43862 4.98683 2.06010 -187.23730 505.34940
|
|
6620.0000 -192.89871 -187.75016 5.14855 2.02807 -187.81200 489.09978
|
|
6625.0000 -192.26124 -187.44127 4.81997 2.06170 -187.20856 499.62183
|
|
6630.0000 -192.19232 -187.73946 4.45285 2.04982 -187.42175 458.44788
|
|
6635.0000 -190.99220 -185.52157 5.47063 2.09415 -186.62630 502.25385
|
|
6640.0000 -192.20207 -187.81496 4.38711 2.09835 -186.55094 527.63495
|
|
6645.0000 -191.74189 -186.95632 4.78557 2.05914 -187.25451 510.74462
|
|
6650.0000 -193.06092 -187.50968 5.55123 2.04790 -187.45622 495.65453
|
|
6655.0000 -191.31519 -185.91093 5.40426 2.06986 -187.06217 499.88507
|
|
6660.0000 -191.75790 -186.94947 4.80843 2.10941 -186.35247 528.32705
|
|
6665.0000 -192.59828 -188.25657 4.34171 2.03152 -187.75001 464.03473
|
|
6670.0000 -191.99807 -186.80853 5.18954 2.04782 -187.45763 501.91172
|
|
6675.0000 -193.53871 -188.17832 5.36038 2.04609 -187.48871 502.58413
|
|
6680.0000 -192.93399 -188.35412 4.57987 2.00383 -188.24690 481.30896
|
|
6685.0000 -193.53388 -189.28012 4.25376 2.00640 -188.20073 473.43987
|
|
6690.0000 -192.19802 -187.34780 4.85023 2.01574 -188.03327 475.34469
|
|
6695.0000 -192.00279 -186.93613 5.06667 2.05695 -187.29376 510.47610
|
|
6700.0000 -192.16824 -186.96976 5.19848 2.10027 -186.51647 530.56235
|
|
6705.0000 -192.58355 -187.93125 4.65231 2.05299 -187.36492 514.98392
|
|
6710.0000 -192.52880 -188.05874 4.47006 2.02495 -187.86790 491.07510
|
|
6715.0000 -191.89232 -187.57523 4.31710 2.02429 -187.87982 495.70950
|
|
6720.0000 -192.50329 -187.58924 4.91405 2.05637 -187.30414 509.98931
|
|
6725.0000 -192.51016 -188.25213 4.25803 2.03780 -187.63740 493.85695
|
|
6730.0000 -192.59152 -187.69866 4.89286 2.00116 -188.29471 461.03406
|
|
6735.0000 -192.54818 -187.97178 4.57640 2.02970 -187.78264 476.25306
|
|
6740.0000 -192.21315 -187.37464 4.83851 2.02323 -187.89882 479.43260
|
|
6745.0000 -192.90631 -187.92496 4.98135 2.04796 -187.45514 486.48377
|
|
6750.0000 -192.24322 -187.84816 4.39506 2.03640 -187.66252 490.11443
|
|
FREEZING PROCESS: loop number 28 T-loop= 455.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 455.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.47158 2.02592 1.59088
|
|
force_rgl> df(natom) -2.99630 -2.97732 1.29646
|
|
6755.0000 -192.97308 -188.09952 4.87355 2.01216 -188.09734 480.74400
|
|
6760.0000 -192.80308 -188.58437 4.21872 2.02008 -187.95539 467.79687
|
|
6765.0000 -192.66064 -188.19121 4.46943 2.00891 -188.15566 455.67323
|
|
6770.0000 -192.07721 -188.25960 3.81761 2.00912 -188.15200 454.51551
|
|
6775.0000 -192.29658 -188.04122 4.25536 1.99318 -188.43804 450.63050
|
|
6780.0000 -192.59150 -187.87296 4.71854 2.00792 -188.17346 458.64784
|
|
6785.0000 -192.88900 -187.46336 5.42564 2.03057 -187.76717 485.54482
|
|
6790.0000 -193.16158 -188.68281 4.47876 2.02120 -187.93515 478.28354
|
|
6795.0000 -193.19910 -189.01916 4.17994 1.96105 -189.01437 432.80831
|
|
6800.0000 -192.64278 -189.04331 3.59947 1.96527 -188.93878 437.68903
|
|
6805.0000 -192.72219 -188.85521 3.86697 1.98157 -188.64625 446.90295
|
|
6810.0000 -193.07586 -188.99133 4.08453 1.96623 -188.92159 444.57092
|
|
6815.0000 -193.27787 -188.69275 4.58513 1.98014 -188.67195 457.26907
|
|
6820.0000 -193.10214 -188.72508 4.37706 1.97813 -188.70791 452.21293
|
|
6825.0000 -192.73677 -188.51749 4.21927 1.98374 -188.60728 453.05222
|
|
6830.0000 -192.57745 -188.51266 4.06479 1.98890 -188.51478 454.69967
|
|
6835.0000 -192.32530 -187.30290 5.02241 2.01690 -188.01245 473.81104
|
|
6840.0000 -192.40887 -187.82274 4.58614 2.02512 -187.86490 481.46725
|
|
6845.0000 -193.17611 -188.33534 4.84078 1.99956 -188.32354 468.67063
|
|
6850.0000 -193.51742 -189.10687 4.41056 1.97033 -188.84796 452.86252
|
|
6855.0000 -193.74489 -189.10936 4.63553 1.93724 -189.44167 420.08909
|
|
6860.0000 -193.92669 -189.42748 4.49921 1.94372 -189.32544 446.01688
|
|
6865.0000 -193.43537 -188.13551 5.29986 1.97709 -188.72674 475.84442
|
|
6870.0000 -193.99109 -189.46445 4.52665 1.98060 -188.66368 472.34561
|
|
6875.0000 -193.33775 -188.84306 4.49469 1.92789 -189.60948 424.54685
|
|
6880.0000 -193.62299 -188.71146 4.91153 1.98001 -188.67423 469.89378
|
|
6885.0000 -193.38837 -188.72854 4.65983 1.95309 -189.15721 455.46954
|
|
6890.0000 -193.27256 -189.12524 4.14732 1.95956 -189.04126 460.69535
|
|
6895.0000 -193.24343 -189.10000 4.14343 1.96080 -189.01885 456.48224
|
|
6900.0000 -194.35969 -190.19199 4.16769 1.92237 -189.70844 431.42268
|
|
6905.0000 -193.74237 -189.97096 3.77141 1.92886 -189.59201 430.45695
|
|
6910.0000 -194.37945 -189.94875 4.43070 1.91969 -189.75645 421.80169
|
|
6915.0000 -194.05834 -189.69138 4.36695 1.94492 -189.30381 451.83471
|
|
6920.0000 -193.90950 -189.08136 4.82814 1.95387 -189.14325 453.82189
|
|
6925.0000 -193.41101 -188.31611 5.09490 1.99023 -188.49089 479.36101
|
|
6930.0000 -193.09936 -189.09709 4.00227 1.99745 -188.36135 484.95924
|
|
6935.0000 -193.30920 -189.12306 4.18614 1.95771 -189.07433 448.39554
|
|
6940.0000 -193.81991 -188.67368 5.14623 1.95113 -189.19241 441.40074
|
|
6945.0000 -193.38830 -188.86808 4.52021 1.99821 -188.34775 491.40391
|
|
6950.0000 -193.56385 -189.08590 4.47795 1.94407 -189.31907 448.37451
|
|
6955.0000 -193.90326 -188.76690 5.13636 1.94747 -189.25803 451.96309
|
|
6960.0000 -193.65420 -189.08396 4.57024 1.95541 -189.11571 456.06606
|
|
6965.0000 -193.64381 -189.21511 4.42870 1.91773 -189.79172 426.64051
|
|
6970.0000 -194.05728 -189.51780 4.53948 1.94223 -189.35211 446.56145
|
|
6975.0000 -194.05382 -189.54966 4.50416 1.94534 -189.29630 449.56270
|
|
6980.0000 -193.53023 -188.94078 4.58945 1.96216 -188.99450 462.77959
|
|
6985.0000 -193.68529 -189.56345 4.12185 1.94371 -189.32548 443.52236
|
|
6990.0000 -194.89017 -190.44860 4.44157 1.92979 -189.57533 437.36486
|
|
6995.0000 -194.06539 -190.34146 3.72393 1.87769 -190.51013 384.52260
|
|
7000.0000 -193.48170 -189.04395 4.43775 1.92452 -189.66986 432.04663
|
|
FREEZING PROCESS: loop number 29 T-loop= 430.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 430.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.92306 -0.47092 -1.54568
|
|
force_rgl> df(natom) 3.28543 -0.69220 -2.63361
|
|
7005.0000 -193.59311 -189.83520 3.75791 1.91101 -189.91228 415.66511
|
|
7010.0000 -194.03142 -190.22363 3.80779 1.90350 -190.04697 411.85819
|
|
7015.0000 -194.32374 -190.22709 4.09665 1.90112 -190.08968 409.83613
|
|
7020.0000 -194.17216 -189.76617 4.40599 1.91140 -189.90536 418.86175
|
|
7025.0000 -194.05092 -189.72498 4.32594 1.92094 -189.73416 426.44307
|
|
7030.0000 -193.56667 -189.54577 4.02090 1.93220 -189.53209 437.35020
|
|
7035.0000 -194.05428 -188.87772 5.17656 1.96945 -188.86375 463.23486
|
|
7040.0000 -193.31625 -188.98653 4.32972 1.96111 -189.01339 455.86979
|
|
7045.0000 -194.45063 -190.38037 4.07026 1.94479 -189.30622 451.49655
|
|
7050.0000 -193.27903 -189.15291 4.12612 1.93042 -189.56406 437.47159
|
|
7055.0000 -194.12838 -190.02576 4.10262 1.92768 -189.61314 430.20790
|
|
7060.0000 -193.88921 -189.62662 4.26259 1.91224 -189.89021 413.69036
|
|
7065.0000 -194.50468 -190.27294 4.23175 1.90235 -190.06757 413.68512
|
|
7070.0000 -194.18625 -190.13687 4.04938 1.91151 -189.90321 424.55795
|
|
7075.0000 -193.96105 -190.69274 3.26831 1.90043 -190.10206 412.45928
|
|
7080.0000 -193.93839 -189.75840 4.17998 1.88925 -190.30276 401.79029
|
|
7085.0000 -193.68428 -189.82182 3.86246 1.91127 -189.90769 427.47001
|
|
7090.0000 -194.32915 -189.49825 4.83091 1.95041 -189.20542 447.31640
|
|
7095.0000 -193.54180 -189.71721 3.82459 1.91232 -189.88885 426.74165
|
|
7100.0000 -193.98593 -189.96673 4.01920 1.93192 -189.53708 433.42518
|
|
7105.0000 -194.45583 -190.30366 4.15217 1.90042 -190.10233 412.24994
|
|
7110.0000 -192.58293 -188.82911 3.75382 1.93531 -189.47629 429.90548
|
|
7115.0000 -193.28722 -188.56925 4.71797 1.96791 -188.89142 461.63474
|
|
7120.0000 -193.29331 -189.49575 3.79755 1.94861 -189.23771 451.71866
|
|
7125.0000 -193.54077 -190.37439 3.16638 1.91216 -189.89156 419.07839
|
|
7130.0000 -194.12775 -190.15302 3.97472 1.88678 -190.34693 400.97822
|
|
7135.0000 -193.86382 -189.67668 4.18714 1.91353 -189.86715 418.17687
|
|
7140.0000 -194.01507 -189.39124 4.62383 1.93522 -189.47795 443.75592
|
|
7145.0000 -193.63445 -188.65445 4.98000 1.95211 -189.17483 453.85972
|
|
7150.0000 -193.58889 -189.93099 3.65791 1.92274 -189.70181 430.00975
|
|
7155.0000 -194.12345 -189.73886 4.38460 1.89471 -190.20472 409.22393
|
|
7160.0000 -193.31959 -188.98328 4.33630 1.93797 -189.42857 438.85411
|
|
7165.0000 -193.71621 -188.86495 4.85126 1.97391 -188.78369 475.45542
|
|
7170.0000 -193.87161 -189.77217 4.09944 1.94397 -189.32088 446.00796
|
|
7175.0000 -194.69385 -189.94906 4.74479 1.91296 -189.87732 417.65340
|
|
7180.0000 -193.74954 -189.36159 4.38794 1.92315 -189.69444 428.19338
|
|
7185.0000 -194.58352 -190.14619 4.43733 1.89989 -190.11178 407.39217
|
|
7190.0000 -193.70313 -190.34477 3.35835 1.92560 -189.65058 430.11639
|
|
7195.0000 -194.30019 -189.29463 5.00556 1.90937 -189.94168 417.65565
|
|
7200.0000 -193.92243 -189.74022 4.18221 1.94505 -189.30156 446.44099
|
|
7205.0000 -193.81779 -189.76548 4.05231 1.88902 -190.30677 402.26220
|
|
7210.0000 -193.38824 -189.90347 3.48477 1.92771 -189.61261 435.76405
|
|
7215.0000 -193.47446 -189.50975 3.96472 1.92414 -189.67668 427.99617
|
|
7220.0000 -194.00168 -189.73488 4.26679 1.92594 -189.64445 429.38800
|
|
7225.0000 -193.45654 -189.45114 4.00540 1.92822 -189.60348 425.04904
|
|
7230.0000 -194.31310 -190.31842 3.99468 1.91592 -189.82426 412.78739
|
|
7235.0000 -194.09591 -189.95724 4.13868 1.88843 -190.31741 401.03211
|
|
7240.0000 -194.49801 -189.91967 4.57835 1.92274 -189.70174 428.50322
|
|
7245.0000 -193.58235 -189.41419 4.16816 1.92537 -189.65470 426.73811
|
|
7250.0000 -194.55304 -189.71668 4.83636 1.96380 -188.96518 462.45840
|
|
FREEZING PROCESS: loop number 30 T-loop= 405.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 405.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.07388 -1.44084 0.14187
|
|
force_rgl> df(natom) -0.45059 0.17560 -0.42697
|
|
7255.0000 -194.46036 -190.16525 4.29511 1.89459 -190.20690 405.54846
|
|
7260.0000 -193.91410 -189.81072 4.10338 1.89341 -190.22808 406.83001
|
|
7265.0000 -194.21268 -189.16354 5.04915 1.93473 -189.48664 441.39979
|
|
7270.0000 -194.33690 -189.38602 4.95088 1.92049 -189.74223 427.92228
|
|
7275.0000 -193.94678 -189.35014 4.59664 1.93312 -189.51562 437.79062
|
|
7280.0000 -194.21739 -191.22653 2.99086 1.89076 -190.27566 404.99777
|
|
7285.0000 -194.15805 -189.40931 4.74874 1.87738 -190.51559 393.83870
|
|
7290.0000 -195.07518 -191.43608 3.63910 1.86214 -190.78919 377.67018
|
|
7295.0000 -194.53054 -191.18067 3.34988 1.84742 -191.05324 365.11036
|
|
7300.0000 -194.02375 -190.00479 4.01896 1.89188 -190.25551 408.17531
|
|
7305.0000 -194.58388 -191.07950 3.50438 1.85452 -190.92591 372.38430
|
|
7310.0000 -194.64125 -190.43856 4.20268 1.88504 -190.37827 398.48180
|
|
7315.0000 -193.78891 -189.12414 4.66477 1.91690 -189.80654 428.30799
|
|
7320.0000 -193.86613 -189.57762 4.28852 1.95635 -189.09879 452.21880
|
|
7325.0000 -194.35920 -189.69588 4.66332 1.92097 -189.73359 424.64209
|
|
7330.0000 -194.42643 -189.98672 4.43972 1.91555 -189.83077 421.89428
|
|
7335.0000 -194.24812 -190.24368 4.00444 1.92886 -189.59193 433.40690
|
|
7340.0000 -194.81468 -190.87573 3.93895 1.88415 -190.39428 392.84666
|
|
7345.0000 -193.83696 -189.72972 4.10724 1.89497 -190.20009 404.63909
|
|
7350.0000 -194.17705 -190.41142 3.76563 1.90655 -189.99222 416.33699
|
|
7355.0000 -194.22192 -189.99600 4.22592 1.89921 -190.12397 405.57542
|
|
7360.0000 -193.69355 -189.84341 3.85014 1.91302 -189.87618 404.15433
|
|
7365.0000 -194.15525 -190.53463 3.62062 1.90160 -190.08118 394.47302
|
|
7370.0000 -194.06319 -189.89457 4.16861 1.89768 -190.15150 401.53514
|
|
7375.0000 -194.96724 -191.16928 3.79795 1.85730 -190.87590 370.88379
|
|
7380.0000 -193.95305 -190.42570 3.52736 1.86268 -190.77934 372.88340
|
|
7385.0000 -193.87249 -190.30388 3.56862 1.90866 -189.95439 415.40753
|
|
7390.0000 -193.81698 -190.04194 3.77504 1.89186 -190.25581 397.25214
|
|
7395.0000 -194.40916 -190.28592 4.12324 1.89133 -190.26541 398.72324
|
|
7400.0000 -194.07649 -189.71834 4.35815 1.89950 -190.11881 407.59084
|
|
7405.0000 -194.35297 -190.62582 3.72715 1.90137 -190.08531 410.63565
|
|
7410.0000 -193.93136 -189.79081 4.14055 1.87235 -190.60594 389.50611
|
|
7415.0000 -194.26007 -190.30005 3.96002 1.90031 -190.10432 401.62232
|
|
7420.0000 -194.24847 -190.11230 4.13617 1.89693 -190.16482 386.46957
|
|
7425.0000 -193.82015 -190.11906 3.70109 1.90006 -190.10882 400.09544
|
|
7430.0000 -193.96663 -190.25822 3.70841 1.89143 -190.26363 395.91582
|
|
7435.0000 -194.30593 -190.40883 3.89710 1.88376 -190.40127 389.13918
|
|
7440.0000 -193.75693 -189.79627 3.96066 1.89357 -190.22513 389.36680
|
|
7445.0000 -193.27007 -188.93100 4.33907 1.94525 -189.29801 432.87408
|
|
7450.0000 -193.58138 -189.20614 4.37524 1.96714 -188.90522 456.46458
|
|
7455.0000 -194.27841 -190.09587 4.18254 1.90597 -190.00277 415.55379
|
|
7460.0000 -194.36881 -190.32958 4.03923 1.88986 -190.29174 401.12312
|
|
7465.0000 -193.75235 -189.74484 4.00752 1.89755 -190.15371 405.49633
|
|
7470.0000 -194.65184 -190.77759 3.87425 1.88577 -190.36506 382.67756
|
|
7475.0000 -193.80411 -190.05077 3.75334 1.89348 -190.22682 400.67434
|
|
7480.0000 -194.36325 -189.78551 4.57774 1.89835 -190.13934 412.10665
|
|
7485.0000 -193.98270 -189.64934 4.33335 1.89761 -190.15266 412.71450
|
|
7490.0000 -194.04472 -189.54652 4.49819 1.92689 -189.62734 433.90016
|
|
7495.0000 -193.91211 -189.61073 4.30138 1.90416 -190.03527 414.07646
|
|
7500.0000 -193.44138 -189.71698 3.72439 1.93655 -189.45404 440.31694
|
|
FREEZING PROCESS: loop number 31 T-loop= 380.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 380.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.53484 -0.65859 -0.00870
|
|
force_rgl> df(natom) -1.83938 2.07584 0.94072
|
|
7505.0000 -194.06458 -190.83514 3.22944 1.87153 -190.62071 389.14432
|
|
7510.0000 -194.08543 -190.41435 3.67108 1.87985 -190.47127 394.93757
|
|
7515.0000 -194.91507 -191.46087 3.45420 1.85820 -190.85985 376.88496
|
|
7520.0000 -194.41373 -190.67467 3.73906 1.82898 -191.38401 351.99497
|
|
7525.0000 -195.09456 -191.48763 3.60693 1.83903 -191.20384 360.77353
|
|
7530.0000 -194.85348 -190.95252 3.90096 1.83922 -191.20039 357.46266
|
|
7535.0000 -193.97377 -190.44916 3.52461 1.86236 -190.78514 373.50100
|
|
7540.0000 -194.59377 -190.96767 3.62611 1.86130 -190.80417 379.35236
|
|
7545.0000 -194.65594 -190.61771 4.03823 1.85657 -190.88904 374.92967
|
|
7550.0000 -194.37028 -190.42314 3.94714 1.89428 -190.21251 409.54860
|
|
7555.0000 -194.69466 -190.84479 3.84987 1.87709 -190.52083 389.40737
|
|
7560.0000 -193.86477 -190.37458 3.49019 1.87001 -190.64784 384.81732
|
|
7565.0000 -193.57944 -190.00454 3.57490 1.89584 -190.18449 403.43208
|
|
7570.0000 -194.18436 -190.62319 3.56117 1.89350 -190.22641 405.40282
|
|
7575.0000 -194.75077 -190.48484 4.26593 1.88569 -190.36655 394.82104
|
|
7580.0000 -195.09694 -191.23890 3.85805 1.86527 -190.73304 380.94673
|
|
7585.0000 -194.26814 -190.62167 3.64647 1.86866 -190.67219 386.56727
|
|
7590.0000 -194.41881 -190.21372 4.20509 1.88200 -190.43274 396.35179
|
|
7595.0000 -194.63355 -190.92213 3.71142 1.86214 -190.78908 378.81943
|
|
7600.0000 -194.50755 -190.20713 4.30043 1.87999 -190.46893 392.90558
|
|
7605.0000 -194.61990 -191.14417 3.47572 1.86575 -190.72436 378.35758
|
|
7610.0000 -194.25531 -190.01158 4.24373 1.84997 -191.00742 368.39600
|
|
7615.0000 -194.68982 -190.62629 4.06352 1.88310 -190.41303 394.61129
|
|
7620.0000 -194.21084 -190.32193 3.88891 1.86346 -190.76541 380.47064
|
|
7625.0000 -194.37952 -190.56208 3.81745 1.88771 -190.33040 398.56020
|
|
7630.0000 -195.18654 -191.55264 3.63390 1.86553 -190.72822 380.66516
|
|
7635.0000 -194.85461 -191.54838 3.30623 1.82238 -191.50250 345.23330
|
|
7640.0000 -194.64423 -190.79502 3.84921 1.85291 -190.95475 381.09838
|
|
7645.0000 -194.43758 -191.20168 3.23590 1.83812 -191.22002 355.98515
|
|
7650.0000 -194.13538 -190.77604 3.35934 1.86111 -190.80763 377.31200
|
|
7655.0000 -194.44467 -190.76449 3.68018 1.85336 -190.94664 371.40314
|
|
7660.0000 -194.58993 -191.20197 3.38797 1.86706 -190.70079 384.52755
|
|
7665.0000 -194.56000 -190.85708 3.70292 1.85070 -190.99428 368.37556
|
|
7670.0000 -194.74473 -191.57747 3.16726 1.85840 -190.85628 369.03865
|
|
7675.0000 -194.55066 -191.09176 3.45890 1.83631 -191.25254 355.04814
|
|
7680.0000 -194.75435 -190.72988 4.02447 1.87267 -190.60017 388.43924
|
|
7685.0000 -194.76263 -191.04996 3.71267 1.86377 -190.75993 382.57841
|
|
7690.0000 -195.31580 -190.61008 4.70573 1.84852 -191.03344 368.64748
|
|
7695.0000 -193.57283 -190.25324 3.31959 1.90140 -190.08477 408.19240
|
|
7700.0000 -195.00302 -191.18319 3.81983 1.85040 -190.99979 375.03396
|
|
7705.0000 -194.65824 -191.39352 3.26472 1.83224 -191.32552 357.49800
|
|
7710.0000 -194.58176 -190.87227 3.70949 1.84547 -191.08828 362.15534
|
|
7715.0000 -194.92988 -191.21108 3.71880 1.87138 -190.62332 382.52072
|
|
7720.0000 -194.73749 -191.26491 3.47258 1.82945 -191.37567 354.73489
|
|
7725.0000 -194.36703 -190.46702 3.90000 1.85259 -190.96045 369.70362
|
|
7730.0000 -194.70615 -190.70901 3.99714 1.88227 -190.42798 393.69548
|
|
7735.0000 -194.44380 -191.11883 3.32497 1.85196 -190.97180 367.77889
|
|
7740.0000 -194.05966 -189.82224 4.23742 1.88386 -190.39942 393.19039
|
|
7745.0000 -194.81580 -191.21734 3.59846 1.88809 -190.32350 400.25031
|
|
7750.0000 -195.30798 -191.45829 3.84968 1.84071 -191.17361 360.85306
|
|
FREEZING PROCESS: loop number 32 T-loop= 355.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 355.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.67642 2.86786 0.45929
|
|
force_rgl> df(natom) 0.89169 -0.70518 -0.52841
|
|
7755.0000 -195.01572 -191.13167 3.88405 1.83631 -191.25251 358.88566
|
|
7760.0000 -194.68417 -191.29709 3.38708 1.83101 -191.34759 355.94582
|
|
7765.0000 -194.85447 -191.32914 3.52533 1.81084 -191.70953 336.08588
|
|
7770.0000 -194.72045 -191.10267 3.61778 1.85463 -190.92391 376.51939
|
|
7775.0000 -194.67236 -191.05031 3.62205 1.85834 -190.85728 374.56239
|
|
7780.0000 -195.15222 -191.18316 3.96907 1.84486 -191.09921 361.44719
|
|
7785.0000 -194.96048 -191.69686 3.26363 1.81264 -191.67731 335.51032
|
|
7790.0000 -194.75935 -191.14188 3.61747 1.83747 -191.23180 358.95300
|
|
7795.0000 -194.88501 -191.61734 3.26766 1.83157 -191.33754 345.54240
|
|
7800.0000 -194.40787 -191.01095 3.39692 1.82236 -191.50291 346.59906
|
|
7805.0000 -195.39603 -191.70676 3.68927 1.82150 -191.51830 345.60197
|
|
7810.0000 -194.80217 -191.33763 3.46453 1.83840 -191.21513 360.19807
|
|
7815.0000 -194.75823 -191.25959 3.49864 1.83322 -191.30793 358.25118
|
|
7820.0000 -194.43078 -190.83641 3.59437 1.83365 -191.30034 354.69889
|
|
7825.0000 -195.05639 -190.92835 4.12804 1.84771 -191.04803 367.46161
|
|
7830.0000 -194.93124 -191.27260 3.65864 1.84439 -191.10765 362.70943
|
|
7835.0000 -194.40852 -190.78446 3.62406 1.83790 -191.22404 358.99184
|
|
7840.0000 -194.00383 -190.64781 3.35602 1.87863 -190.49324 389.64319
|
|
7845.0000 -194.68925 -191.04069 3.64856 1.86433 -190.74979 377.95083
|
|
7850.0000 -194.63593 -191.56128 3.07465 1.83511 -191.27418 357.17756
|
|
7855.0000 -194.88500 -191.42515 3.45985 1.82815 -191.39891 353.42034
|
|
7860.0000 -194.98959 -191.32979 3.65980 1.82334 -191.48520 347.15653
|
|
7865.0000 -194.76783 -191.31357 3.45426 1.83637 -191.25144 357.19869
|
|
7870.0000 -194.90547 -192.17714 2.72834 1.80456 -191.82219 331.70976
|
|
7875.0000 -195.32278 -191.57849 3.74429 1.81990 -191.54707 344.27420
|
|
7880.0000 -195.22059 -192.08387 3.13673 1.80004 -191.90335 323.03911
|
|
7885.0000 -195.01139 -191.32071 3.69067 1.81425 -191.64827 341.71880
|
|
7890.0000 -195.13285 -191.55073 3.58211 1.82611 -191.43557 351.62552
|
|
7895.0000 -194.78524 -191.34928 3.43596 1.81677 -191.60320 340.30541
|
|
7900.0000 -194.86552 -191.54058 3.32494 1.84027 -191.18150 356.58553
|
|
7905.0000 -194.59877 -190.89581 3.70296 1.83575 -191.26265 355.81674
|
|
7910.0000 -195.12427 -191.84499 3.27928 1.82722 -191.41562 350.57884
|
|
7915.0000 -194.48711 -191.47601 3.01110 1.82297 -191.49186 345.07801
|
|
7920.0000 -194.87915 -191.30835 3.57079 1.82367 -191.47927 344.35829
|
|
7925.0000 -194.98657 -190.82589 4.16068 1.87343 -190.58657 388.42276
|
|
7930.0000 -194.81666 -191.49145 3.32521 1.82013 -191.54291 340.14346
|
|
7935.0000 -194.20796 -190.54417 3.66379 1.87244 -190.60429 372.58046
|
|
7940.0000 -194.64588 -190.85495 3.79092 1.85880 -190.84912 352.89143
|
|
7945.0000 -194.48718 -190.84251 3.64467 1.85253 -190.96152 357.76068
|
|
7950.0000 -194.33684 -190.65995 3.67689 1.85337 -190.94649 351.84742
|
|
7955.0000 -193.85639 -190.17277 3.68361 1.88438 -190.39010 379.14451
|
|
7960.0000 -193.85063 -190.16655 3.68408 1.89571 -190.18671 388.58621
|
|
7965.0000 -194.82432 -191.10834 3.71598 1.85786 -190.86598 358.30492
|
|
7970.0000 -194.82031 -191.21202 3.60829 1.87088 -190.63232 371.72902
|
|
7975.0000 -194.15193 -190.55159 3.60034 1.85166 -190.97721 349.58427
|
|
7980.0000 -194.15858 -190.28281 3.87577 1.86619 -190.71643 366.01993
|
|
7985.0000 -194.49986 -190.66113 3.83873 1.86221 -190.78792 355.67554
|
|
7990.0000 -194.26868 -191.07319 3.19548 1.86960 -190.65528 365.29559
|
|
7995.0000 -194.24932 -190.97800 3.27131 1.85515 -190.91460 354.35438
|
|
8000.0000 -194.14796 -190.48774 3.66021 1.87185 -190.61489 376.92714
|
|
FREEZING PROCESS: loop number 33 T-loop= 330.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 330.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.73945 1.00053 0.09652
|
|
force_rgl> df(natom) -1.29772 1.12224 0.80775
|
|
8005.0000 -194.62729 -191.32647 3.30081 1.83673 -191.24506 347.91684
|
|
8010.0000 -194.78774 -190.98223 3.80551 1.82900 -191.38372 338.12909
|
|
8015.0000 -194.50382 -190.90283 3.60099 1.85661 -190.88840 358.82442
|
|
8020.0000 -194.64196 -191.67441 2.96755 1.82876 -191.38802 331.28948
|
|
8025.0000 -194.48321 -191.10707 3.37614 1.83513 -191.27368 338.29034
|
|
8030.0000 -194.66542 -191.54790 3.11752 1.84317 -191.12948 343.10770
|
|
8035.0000 -194.63411 -190.87976 3.75435 1.84076 -191.17279 343.86841
|
|
8040.0000 -193.94237 -190.47310 3.46926 1.86679 -190.70568 366.22607
|
|
8045.0000 -193.61889 -190.46132 3.15757 1.86571 -190.72499 357.85506
|
|
8050.0000 -194.95612 -191.24815 3.70797 1.86432 -190.75006 360.54388
|
|
8055.0000 -194.63680 -191.59782 3.03898 1.81099 -191.70678 320.23032
|
|
8060.0000 -194.83193 -191.42359 3.40834 1.81826 -191.57639 325.76538
|
|
8065.0000 -194.68980 -191.78748 2.90232 1.80829 -191.75534 314.50120
|
|
8070.0000 -194.50816 -191.13017 3.37799 1.80811 -191.75846 315.24032
|
|
8075.0000 -194.76877 -191.76567 3.00310 1.83054 -191.35602 334.57804
|
|
8080.0000 -194.22977 -191.31788 2.91189 1.80676 -191.78274 315.13650
|
|
8085.0000 -194.70933 -191.32850 3.38083 1.83557 -191.26575 337.67198
|
|
8090.0000 -194.86710 -191.65415 3.21294 1.83015 -191.36303 336.04804
|
|
8095.0000 -194.67539 -190.76265 3.91274 1.83802 -191.22185 333.20239
|
|
8100.0000 -194.38523 -190.95871 3.42653 1.86290 -190.77552 358.60206
|
|
8105.0000 -194.45033 -191.00567 3.44466 1.85326 -190.94850 350.15210
|
|
8110.0000 -195.08844 -191.74403 3.34441 1.81754 -191.58933 319.79076
|
|
8115.0000 -194.90984 -191.43726 3.47257 1.83225 -191.32543 337.75627
|
|
8120.0000 -194.92917 -191.22013 3.70905 1.82889 -191.38577 340.43554
|
|
8125.0000 -194.70332 -190.96984 3.73349 1.82974 -191.37040 351.70910
|
|
8130.0000 -194.76420 -191.74253 3.02167 1.84414 -191.11208 364.62020
|
|
8135.0000 -194.68049 -191.37599 3.30450 1.84666 -191.06682 366.11441
|
|
8140.0000 -194.26719 -191.26002 3.00717 1.85585 -190.90201 371.30331
|
|
8145.0000 -195.33730 -191.87712 3.46018 1.80779 -191.76424 332.20401
|
|
8150.0000 -195.41899 -191.87415 3.54485 1.79120 -192.06201 313.60524
|
|
8155.0000 -194.98652 -192.16124 2.82528 1.81168 -191.69444 325.83888
|
|
8160.0000 -195.42695 -192.17958 3.24737 1.78087 -192.24735 301.53805
|
|
8165.0000 -195.42978 -192.15877 3.27101 1.81480 -191.63842 328.29019
|
|
8170.0000 -194.70161 -191.72393 2.97768 1.79141 -192.05812 310.69144
|
|
8175.0000 -195.25470 -192.09578 3.15892 1.81635 -191.61064 339.28030
|
|
8180.0000 -195.11246 -191.46983 3.64263 1.79895 -191.92286 324.06396
|
|
8185.0000 -194.77484 -191.61876 3.15608 1.81017 -191.72162 335.31277
|
|
8190.0000 -195.24413 -192.33416 2.90997 1.82391 -191.47496 344.67170
|
|
8195.0000 -195.30207 -192.13680 3.16528 1.78372 -192.19615 311.83342
|
|
8200.0000 -195.21942 -192.01393 3.20549 1.80412 -191.83007 326.64043
|
|
8205.0000 -195.08226 -191.85387 3.22839 1.79997 -191.90463 326.78038
|
|
8210.0000 -194.84762 -191.95223 2.89538 1.79477 -191.99781 318.26903
|
|
8215.0000 -195.71236 -191.95911 3.75324 1.80773 -191.76532 330.28622
|
|
8220.0000 -194.42164 -190.89017 3.53147 1.82223 -191.50527 350.25479
|
|
8225.0000 -194.76030 -191.24263 3.51767 1.84819 -191.03932 361.78155
|
|
8230.0000 -195.05609 -191.95372 3.10238 1.81992 -191.54663 342.69541
|
|
8235.0000 -195.70384 -192.56507 3.13877 1.78366 -192.19720 312.52543
|
|
8240.0000 -195.19857 -192.29125 2.90732 1.76343 -192.56019 294.35740
|
|
8245.0000 -195.94949 -192.92803 3.02145 1.78446 -192.18295 312.22667
|
|
8250.0000 -195.51668 -192.86348 2.65320 1.73184 -193.12705 267.80272
|
|
FREEZING PROCESS: loop number 34 T-loop= 305.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 305.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.29816 1.80997 1.65662
|
|
force_rgl> df(natom) 0.17725 -0.55375 -2.04868
|
|
8255.0000 -195.32847 -191.97956 3.34891 1.77312 -192.38633 305.48598
|
|
8260.0000 -195.22802 -192.33117 2.89685 1.77799 -192.29903 310.26676
|
|
8265.0000 -195.46529 -192.48349 2.98180 1.76452 -192.54055 296.48454
|
|
8270.0000 -195.66451 -192.81376 2.85075 1.76763 -192.48488 301.40241
|
|
8275.0000 -195.58653 -192.66805 2.91847 1.75889 -192.64169 289.75004
|
|
8280.0000 -195.41262 -192.64995 2.76267 1.76405 -192.54899 293.74030
|
|
8285.0000 -195.31928 -192.60940 2.70989 1.77340 -192.38134 305.82040
|
|
8290.0000 -195.24098 -192.74591 2.49507 1.74892 -192.82056 281.81866
|
|
8295.0000 -195.50705 -192.51871 2.98835 1.75179 -192.76896 285.57616
|
|
8300.0000 -195.58113 -192.38306 3.19807 1.76937 -192.45361 304.00620
|
|
8305.0000 -195.11589 -191.75107 3.36482 1.77699 -192.31690 307.78692
|
|
8310.0000 -195.34084 -191.93584 3.40499 1.79720 -191.95430 324.98777
|
|
8315.0000 -194.87074 -191.73496 3.13578 1.79886 -191.92448 327.49533
|
|
8320.0000 -195.05594 -192.32859 2.72734 1.79136 -192.05905 321.86425
|
|
8325.0000 -195.22958 -192.64755 2.58203 1.75688 -192.67777 291.29896
|
|
8330.0000 -195.67682 -192.39945 3.27737 1.76665 -192.50239 300.08556
|
|
8335.0000 -195.32090 -192.92950 2.39140 1.76134 -192.59769 300.60826
|
|
8340.0000 -195.77841 -192.90025 2.87816 1.74726 -192.85035 283.51806
|
|
8345.0000 -195.49171 -192.81251 2.67920 1.72918 -193.17463 262.67947
|
|
8350.0000 -195.55996 -193.13168 2.42828 1.73625 -193.04782 270.54460
|
|
8355.0000 -195.62291 -192.23202 3.39089 1.75425 -192.72485 285.36813
|
|
8360.0000 -195.34463 -192.39576 2.94886 1.77781 -192.30213 310.20929
|
|
8365.0000 -195.33604 -192.85401 2.48202 1.77286 -192.39095 303.02146
|
|
8370.0000 -195.47338 -192.27490 3.19848 1.74376 -192.91311 276.38575
|
|
8375.0000 -195.08649 -191.99102 3.09547 1.79194 -192.04862 318.15457
|
|
8380.0000 -195.37186 -191.88952 3.48234 1.78453 -192.18169 312.71696
|
|
8385.0000 -195.12164 -192.25520 2.86644 1.79175 -192.05210 317.88694
|
|
8390.0000 -195.37153 -192.41787 2.95366 1.77317 -192.38540 304.37666
|
|
8395.0000 -195.79058 -193.03556 2.75502 1.76241 -192.57849 295.14614
|
|
8400.0000 -195.70749 -192.86996 2.83753 1.74671 -192.86015 281.54755
|
|
8405.0000 -195.44656 -192.89314 2.55342 1.73914 -192.99601 272.87187
|
|
8410.0000 -195.96310 -192.69401 3.26909 1.73938 -192.99166 273.38450
|
|
8415.0000 -195.18317 -192.15091 3.03226 1.77657 -192.32439 307.06322
|
|
8420.0000 -195.74943 -192.69899 3.05044 1.77581 -192.33804 306.31429
|
|
8425.0000 -195.43176 -192.84174 2.59002 1.74485 -192.89359 281.53804
|
|
8430.0000 -195.52428 -193.07975 2.44453 1.75631 -192.68790 292.29276
|
|
8435.0000 -195.72333 -192.84075 2.88258 1.75258 -192.75493 286.89290
|
|
8440.0000 -195.53760 -193.01463 2.52297 1.75460 -192.71861 287.22170
|
|
8445.0000 -195.99951 -193.10903 2.89048 1.74375 -192.91332 279.66407
|
|
8450.0000 -195.22901 -192.54918 2.67983 1.77595 -192.33550 306.87823
|
|
8455.0000 -195.43404 -192.25731 3.17673 1.76629 -192.50893 295.36678
|
|
8460.0000 -195.40135 -192.52859 2.87276 1.75991 -192.62343 293.71594
|
|
8465.0000 -195.51858 -192.63294 2.88564 1.75896 -192.64041 292.84035
|
|
8470.0000 -195.78814 -192.99380 2.79433 1.75407 -192.72816 289.36238
|
|
8475.0000 -195.48366 -193.10220 2.38147 1.74413 -192.90639 279.89650
|
|
8480.0000 -195.46444 -192.32039 3.14405 1.75961 -192.62877 291.73295
|
|
8485.0000 -195.66335 -192.64081 3.02254 1.77664 -192.32319 307.57078
|
|
8490.0000 -195.09497 -191.50680 3.58817 1.77085 -192.42710 297.73807
|
|
8495.0000 -194.56717 -191.58173 2.98544 1.80247 -191.85979 325.97843
|
|
8500.0000 -194.93623 -191.84546 3.09077 1.81960 -191.55245 342.85027
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 13 [min], 19.8016506 [s].
|
|
main_MD> Deallocating global variables
|