1649 lines
162 KiB
Plaintext
1649 lines
162 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_84.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 = 84 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: 1450
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main_MD> Size of nv and nvoiz: 84 8400
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main_MD> Size of nv and nvoiz: 84 8400
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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 = 84
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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> 0.15223397335222072 5.0674723341033304E-002 -7.3099455415118419E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32674872608181860 0.34476229456557772 0.29369168274577118 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.4390326078392163E-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) 0.31498 2.14368 3.00104
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force_rgl> df(natom) 1.70064 1.56633 0.25056
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preparo> THERMALIZATION PROCESS AT 1024.0584714101119
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -192.72594404867101 10.723448872949813 -203.44939292162081 6.0512579214985979E-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 29
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FREEZING PROCESS: loop number 1 T-loop= 1001.0000000000000
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main_MD> interactions number 1 at Temperature= 1001.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.01842 1.55900 2.10332
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force_rgl> df(natom) -1.37060 -0.17385 0.24161
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5.0000 -201.35090 -191.06545 10.28546 2.91048 -191.97647 953.74527
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10.0000 -201.60027 -189.58957 12.01070 2.92192 -191.75697 997.64369
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15.0000 -200.57140 -189.47318 11.09822 3.04631 -189.37118 1074.14339
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20.0000 -201.86817 -191.59682 10.27135 3.00167 -190.22737 1037.39700
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25.0000 -202.93264 -192.27295 10.65970 2.92468 -191.70416 1001.71448
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30.0000 -202.07729 -190.40040 11.67688 2.85997 -192.94528 969.50050
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35.0000 -201.75053 -188.94285 12.80768 3.01926 -189.89004 1048.89328
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40.0000 -199.98273 -189.04675 10.93598 3.06376 -189.03648 1077.52248
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45.0000 -202.29081 -189.82308 12.46772 3.07231 -188.87252 1104.27377
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50.0000 -201.38849 -190.20124 11.18725 3.00220 -190.21720 1060.91144
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55.0000 -202.29531 -191.51655 10.77876 2.96445 -190.94127 1023.59506
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60.0000 -201.55786 -192.00495 9.55291 2.92209 -191.75367 1012.97204
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65.0000 -202.73944 -193.47656 9.26288 2.91356 -191.91738 994.32754
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70.0000 -202.38263 -193.06013 9.32249 2.82392 -193.63662 944.74295
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75.0000 -204.39854 -193.25277 11.14578 2.85928 -192.95851 986.92643
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80.0000 -201.13302 -190.47440 10.65862 2.87080 -192.73745 966.28803
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85.0000 -203.39323 -191.98730 11.40593 2.96907 -190.85265 1041.69010
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90.0000 -197.09791 -186.54095 10.55696 2.95467 -191.12880 1024.04729
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95.0000 -201.25020 -187.31419 13.93601 3.18372 -186.73565 1158.55555
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100.0000 -199.50196 -188.64835 10.85361 3.06651 -188.98386 1100.00230
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105.0000 -202.51015 -191.61801 10.89214 3.00071 -190.24578 1047.64128
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110.0000 -201.53822 -190.40469 11.13353 2.96030 -191.02096 1038.86040
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115.0000 -202.63341 -191.22286 11.41056 2.92874 -191.62625 1007.08856
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120.0000 -202.93319 -192.32235 10.61083 2.90119 -192.15464 1004.14049
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125.0000 -202.38746 -191.75133 10.63613 2.93865 -191.43623 1006.91990
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130.0000 -202.24904 -191.71132 10.53772 2.92487 -191.70039 998.18015
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135.0000 -203.85915 -193.71590 10.14326 2.88697 -192.42729 975.30183
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140.0000 -202.92118 -191.01653 11.90465 2.90184 -192.14209 985.27662
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145.0000 -203.78438 -191.78686 11.99752 2.93473 -191.51130 1037.39910
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150.0000 -200.93725 -190.66691 10.27034 2.94111 -191.38897 1022.82452
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155.0000 -204.08825 -195.00607 9.08218 2.88724 -192.42216 973.87348
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160.0000 -202.33580 -192.90556 9.43023 2.79813 -194.13136 883.43183
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165.0000 -202.61251 -191.66481 10.94771 2.89818 -192.21229 966.87749
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170.0000 -203.06416 -192.12575 10.93840 2.90122 -192.15399 983.76164
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175.0000 -202.95818 -191.75714 11.20104 2.92632 -191.67267 1014.54460
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180.0000 -202.53560 -192.13036 10.40524 2.94039 -191.40284 994.67116
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185.0000 -203.52920 -191.75547 11.77373 2.84355 -193.26011 961.69454
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190.0000 -203.41587 -192.48679 10.92908 2.85617 -193.01819 943.62778
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195.0000 -204.86177 -192.29881 12.56296 2.86422 -192.86365 956.51422
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200.0000 -202.50950 -191.95389 10.55561 2.93308 -191.54302 1019.86394
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205.0000 -203.19878 -191.37731 11.82147 2.89511 -192.27118 960.20315
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210.0000 -201.07253 -189.49197 11.58056 2.97213 -190.79403 1008.21804
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215.0000 -200.35305 -189.41498 10.93807 3.04405 -189.41447 1054.54688
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220.0000 -204.43947 -193.64302 10.79644 2.95796 -191.06573 1023.44171
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225.0000 -203.63250 -193.34962 10.28288 2.79608 -194.17072 925.31570
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230.0000 -202.08550 -191.27952 10.80598 2.87438 -192.66885 974.36697
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235.0000 -202.64687 -193.25141 9.39546 2.86451 -192.85816 953.40909
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240.0000 -201.91242 -192.97063 8.94180 2.86465 -192.85555 949.43122
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245.0000 -198.83716 -188.56794 10.26922 2.97059 -190.82361 1032.18354
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250.0000 -201.99813 -190.20956 11.78857 2.99376 -190.37921 1045.95225
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FREEZING PROCESS: loop number 2 T-loop= 976.00000000000000
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main_MD> interactions number 2 at Temperature= 976.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.71814 -1.02046 1.27198
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force_rgl> df(natom) -0.18138 0.03803 -0.21630
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255.0000 -204.49404 -194.63277 9.86128 2.98471 -190.55268 1037.37233
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260.0000 -204.46184 -194.11351 10.34833 2.77212 -194.63025 910.27244
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265.0000 -203.24593 -193.60605 9.63989 2.83038 -193.51280 927.13992
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270.0000 -202.84365 -191.93387 10.90978 2.85325 -193.07412 954.00998
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275.0000 -202.81782 -193.44856 9.36927 2.87416 -192.67315 965.42461
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280.0000 -204.10333 -192.96863 11.13470 2.81352 -193.83625 903.46083
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285.0000 -202.99643 -191.21639 11.78004 2.90409 -192.09897 1001.86630
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290.0000 -201.35594 -189.30850 12.04744 3.04833 -189.33245 1070.86657
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295.0000 -202.70911 -192.80146 9.90765 2.98497 -190.54770 1028.29903
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300.0000 -202.56145 -192.69715 9.86431 2.86225 -192.90143 935.47929
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305.0000 -203.12516 -193.23679 9.88837 2.87199 -192.71461 951.66911
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310.0000 -203.89296 -194.23649 9.65647 2.81950 -193.72148 916.05034
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315.0000 -203.15264 -193.05751 10.09513 2.87454 -192.66574 964.07956
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320.0000 -201.14313 -191.20857 9.93457 2.87358 -192.68421 964.76081
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325.0000 -201.86356 -190.69487 11.16869 2.95048 -191.20917 1029.65947
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330.0000 -204.72100 -193.78792 10.93308 2.89598 -192.25450 988.02708
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335.0000 -202.65713 -192.42843 10.22870 2.84252 -193.27984 961.35240
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340.0000 -203.61936 -192.29438 11.32499 2.90661 -192.05069 976.51965
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345.0000 -203.98291 -192.52621 11.45670 2.85764 -192.98996 963.73554
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350.0000 -202.47503 -190.79703 11.67800 2.87946 -192.57143 1009.12647
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355.0000 -203.72106 -191.40523 12.31583 2.94105 -191.39015 1032.13812
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360.0000 -203.87514 -193.90496 9.97018 2.90679 -192.04717 1014.29545
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365.0000 -204.04770 -193.18565 10.86205 2.86964 -192.75974 960.73070
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370.0000 -202.56775 -191.99739 10.57036 2.87468 -192.66307 967.44316
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375.0000 -201.79572 -190.82832 10.96739 2.92133 -191.76830 968.20445
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380.0000 -200.40304 -190.17088 10.23216 2.99789 -190.29989 1006.07069
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385.0000 -202.99706 -192.88958 10.10748 2.94147 -191.38207 1022.03727
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390.0000 -203.37497 -194.62098 8.75399 2.81497 -193.80839 929.33251
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395.0000 -202.73758 -192.70946 10.02812 2.75668 -194.92631 905.92336
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400.0000 -203.31786 -193.47258 9.84527 2.84414 -193.24887 955.49592
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405.0000 -204.25981 -194.02415 10.23566 2.83289 -193.46470 961.06114
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410.0000 -203.41962 -190.70553 12.71409 2.92977 -191.60650 1007.68813
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415.0000 -203.14164 -191.99280 11.14884 2.92100 -191.77471 999.90441
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420.0000 -200.02515 -190.95410 9.07106 2.97752 -190.69060 1012.73247
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425.0000 -202.16954 -190.59892 11.57062 2.95460 -191.13019 1021.22901
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430.0000 -202.89250 -191.92694 10.96556 2.97466 -190.74554 1047.42040
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435.0000 -202.70714 -192.93473 9.77241 2.87821 -192.59540 980.78149
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440.0000 -203.82408 -194.31716 9.50692 2.82326 -193.64936 920.87377
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445.0000 -203.39219 -191.85712 11.53507 2.89843 -192.20764 1001.15825
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450.0000 -200.93509 -190.58834 10.34676 2.88304 -192.50275 973.61244
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455.0000 -200.57435 -190.94481 9.62953 2.97417 -190.75495 1043.64599
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460.0000 -202.72826 -192.69398 10.03428 2.90991 -191.98746 982.09207
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465.0000 -202.31726 -192.36289 9.95437 2.89089 -192.35215 971.05671
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470.0000 -201.92831 -192.22147 9.70684 2.89783 -192.21908 989.05025
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475.0000 -201.96479 -192.38941 9.57538 2.90531 -192.07561 1006.10532
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480.0000 -201.59543 -190.11661 11.47882 2.96396 -190.95066 1041.72123
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485.0000 -201.77812 -191.50994 10.26818 3.00026 -190.25439 1059.93238
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490.0000 -202.37925 -191.55783 10.82141 2.94341 -191.34476 1033.33913
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495.0000 -203.13287 -190.79201 12.34087 2.94363 -191.34071 991.00143
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500.0000 -202.38684 -191.82885 10.55799 2.92901 -191.62097 958.23471
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FREEZING PROCESS: loop number 3 T-loop= 951.00000000000000
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main_MD> interactions number 3 at Temperature= 951.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.27711 -3.74364 -3.14955
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force_rgl> df(natom) -2.94544 0.49580 -0.98041
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505.0000 -202.28634 -190.65512 11.63123 2.93129 -191.57726 971.57864
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510.0000 -202.53012 -191.17366 11.35646 2.94789 -191.25899 995.54721
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515.0000 -204.67754 -194.72379 9.95375 2.86759 -192.79900 962.04115
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520.0000 -203.67955 -193.04543 10.63412 2.80127 -194.07116 939.83128
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525.0000 -203.47287 -195.05530 8.41756 2.85870 -192.96952 949.48822
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530.0000 -202.71664 -192.07264 10.64400 2.82472 -193.62136 913.55992
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535.0000 -202.16424 -192.80060 9.36364 2.88009 -192.55941 983.26726
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540.0000 -203.87014 -193.65481 10.21532 2.78787 -194.32814 925.64909
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545.0000 -205.03980 -195.32882 9.71098 2.75613 -194.93699 896.53583
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550.0000 -204.01989 -192.23950 11.78039 2.81677 -193.77388 933.90845
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555.0000 -201.43922 -191.29209 10.14713 2.93547 -191.49719 1003.93761
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560.0000 -206.25630 -193.99222 12.26409 2.89058 -192.35810 1013.85689
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|
565.0000 -203.87742 -192.67241 11.20501 2.87589 -192.63985 960.54019
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|
570.0000 -205.18945 -194.63580 10.55366 2.79876 -194.11922 923.34677
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|
575.0000 -204.24582 -194.93246 9.31336 2.79321 -194.22566 914.54833
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580.0000 -205.60385 -194.74489 10.85896 2.81043 -193.89547 947.11941
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585.0000 -203.76889 -193.38667 10.38222 2.83620 -193.40107 963.29670
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|
590.0000 -204.07766 -193.46961 10.60805 2.80382 -194.02221 926.14306
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|
595.0000 -203.73294 -192.02293 11.71001 2.89477 -192.27780 969.45256
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600.0000 -203.38598 -191.92551 11.46047 2.88996 -192.37008 951.84911
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|
605.0000 -202.44071 -191.15775 11.28296 2.89079 -192.35403 957.65753
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|
610.0000 -204.72444 -193.88363 10.84080 2.91527 -191.88455 988.55092
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|
615.0000 -201.24616 -194.03060 7.21556 2.81749 -193.75993 914.38430
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|
620.0000 -205.34004 -194.96745 10.37259 2.77895 -194.49920 926.06131
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|
625.0000 -205.56629 -194.52530 11.04100 2.83245 -193.47310 931.94541
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|
630.0000 -206.31276 -196.75571 9.55705 2.76853 -194.69912 905.69627
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|
635.0000 -205.45281 -195.41039 10.04242 2.69458 -196.11746 870.93334
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|
640.0000 -203.48954 -193.56545 9.92409 2.78217 -194.43740 925.58905
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|
645.0000 -201.64944 -190.59635 11.05309 2.91273 -191.93327 979.63700
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650.0000 -202.39276 -192.52597 9.86679 2.97263 -190.78448 1009.89150
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|
655.0000 -200.69289 -191.80692 8.88597 2.89251 -192.32103 953.63530
|
|
660.0000 -202.65035 -192.18142 10.46893 2.92973 -191.60718 1002.47564
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|
665.0000 -201.92603 -190.47137 11.45467 2.92083 -191.77794 985.56055
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|
670.0000 -202.36160 -191.71843 10.64317 2.90827 -192.01876 991.31063
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|
675.0000 -202.24494 -192.42292 9.82202 2.92480 -191.70187 1012.95919
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|
680.0000 -202.61931 -191.62128 10.99803 2.88707 -192.42543 970.24066
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|
685.0000 -203.36062 -193.64955 9.71107 2.89407 -192.29121 948.09509
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|
690.0000 -202.69642 -192.83300 9.86342 2.82344 -193.64595 947.21995
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|
695.0000 -204.12376 -194.60325 9.52052 2.83877 -193.35180 951.09327
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|
700.0000 -204.62504 -194.18563 10.43942 2.82653 -193.58665 943.98158
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|
705.0000 -204.36326 -191.34889 13.01437 2.86729 -192.80487 965.77746
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|
710.0000 -201.18253 -189.57612 11.60642 2.97044 -190.82633 1015.32877
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|
715.0000 -202.80328 -191.85928 10.94400 2.94718 -191.27261 990.11603
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|
720.0000 -202.32628 -192.24646 10.07982 2.88897 -192.38910 983.37632
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|
725.0000 -204.77523 -196.67124 8.10399 2.77393 -194.59550 916.29716
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|
730.0000 -205.84205 -196.30849 9.53356 2.65842 -196.81110 853.15590
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|
735.0000 -203.69139 -192.41452 11.27688 2.85112 -193.11497 973.55369
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|
740.0000 -203.16635 -192.95310 10.21324 2.86868 -192.77826 972.36947
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745.0000 -204.20576 -193.51762 10.68814 2.82906 -193.53811 953.93727
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|
750.0000 -205.55320 -196.26301 9.29019 2.76537 -194.75971 917.82696
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FREEZING PROCESS: loop number 4 T-loop= 926.00000000000000
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main_MD> interactions number 4 at Temperature= 926.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.26436 -0.62917 0.34179
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|
force_rgl> df(natom) -1.51764 -0.42732 0.88794
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|
755.0000 -204.04652 -193.95101 10.09551 2.78391 -194.40411 926.80086
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|
760.0000 -203.71448 -193.56274 10.15174 2.85173 -193.10320 923.10046
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|
765.0000 -202.49790 -193.76772 8.73017 2.79164 -194.25590 906.62615
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|
770.0000 -205.98578 -195.72169 10.26409 2.83194 -193.48290 948.31174
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|
775.0000 -205.22157 -194.43454 10.78704 2.71849 -195.65894 894.37718
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|
780.0000 -203.18999 -191.97062 11.21937 2.87630 -192.63196 961.87845
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|
785.0000 -202.85529 -193.01522 9.84007 2.92266 -191.74277 979.74882
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|
790.0000 -205.15757 -195.63338 9.52419 2.77930 -194.49259 918.67667
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|
795.0000 -205.07693 -194.21494 10.86200 2.78450 -194.39282 923.76889
|
|
800.0000 -201.55843 -191.91475 9.64368 2.86179 -192.91032 951.66683
|
|
805.0000 -205.21075 -193.82206 11.38870 2.84039 -193.32072 960.30786
|
|
810.0000 -204.85706 -195.56271 9.29435 2.75511 -194.95646 905.26599
|
|
815.0000 -203.18570 -194.92451 8.26119 2.71942 -195.64103 861.76338
|
|
820.0000 -204.24751 -194.28041 9.96709 2.76230 -194.81851 870.91395
|
|
825.0000 -204.85908 -193.13397 11.72511 2.81632 -193.78247 955.66993
|
|
830.0000 -203.07002 -193.05299 10.01703 2.85420 -193.05585 956.22452
|
|
835.0000 -205.36678 -193.86995 11.49683 2.85380 -193.06353 951.14739
|
|
840.0000 -202.57702 -193.05376 9.52326 2.83616 -193.40193 957.43746
|
|
845.0000 -204.91272 -194.14470 10.76802 2.84813 -193.17227 977.76708
|
|
850.0000 -203.57963 -193.30879 10.27084 2.79696 -194.15375 904.37726
|
|
855.0000 -203.76072 -194.76199 8.99873 2.81126 -193.87944 900.68575
|
|
860.0000 -204.57481 -194.11236 10.46245 2.80524 -193.99491 932.22554
|
|
865.0000 -205.17849 -194.08895 11.08953 2.81687 -193.77191 913.65722
|
|
870.0000 -203.31030 -193.36973 9.94057 2.81721 -193.76539 921.10723
|
|
875.0000 -205.59047 -195.54789 10.04258 2.81399 -193.82711 905.22349
|
|
880.0000 -206.35937 -197.56769 8.79168 2.64951 -196.98193 842.59734
|
|
885.0000 -205.01850 -196.20325 8.81525 2.63666 -197.22831 803.51556
|
|
890.0000 -205.42443 -195.88704 9.53739 2.72338 -195.56497 871.80615
|
|
895.0000 -204.69366 -194.78854 9.90513 2.79621 -194.16810 932.86357
|
|
900.0000 -205.33225 -196.33755 8.99470 2.72364 -195.56014 881.25556
|
|
905.0000 -203.95455 -193.40055 10.55400 2.79632 -194.16607 910.80464
|
|
910.0000 -204.76189 -194.87959 9.88230 2.78085 -194.46269 898.28361
|
|
915.0000 -202.01733 -192.73935 9.27798 2.79921 -194.11060 916.08816
|
|
920.0000 -204.91377 -193.93900 10.97477 2.86124 -192.92086 970.22387
|
|
925.0000 -206.43512 -197.76092 8.67420 2.68758 -196.25174 850.70317
|
|
930.0000 -205.08539 -194.04994 11.03546 2.76148 -194.83435 911.93349
|
|
935.0000 -202.91721 -191.56282 11.35439 2.83341 -193.45464 943.83565
|
|
940.0000 -203.68576 -192.23865 11.44711 2.88242 -192.51460 954.56282
|
|
945.0000 -204.89794 -194.12944 10.76849 2.82551 -193.60610 949.83083
|
|
950.0000 -203.85471 -193.93421 9.92050 2.80323 -194.03346 931.62223
|
|
955.0000 -204.18596 -193.40372 10.78224 2.85657 -193.01052 969.74577
|
|
960.0000 -204.40576 -193.68537 10.72040 2.90357 -192.10893 990.29941
|
|
965.0000 -203.80154 -192.64058 11.16096 2.88260 -192.51123 943.94033
|
|
970.0000 -202.65590 -191.67475 10.98115 2.93243 -191.55548 990.04885
|
|
975.0000 -205.43744 -193.83296 11.60448 2.88724 -192.42226 961.85126
|
|
980.0000 -203.30592 -192.39064 10.91528 2.83689 -193.38787 959.17599
|
|
985.0000 -206.02001 -195.46039 10.55963 2.79601 -194.17193 905.74928
|
|
990.0000 -204.60504 -195.74983 8.85521 2.72400 -195.55312 878.09258
|
|
995.0000 -205.17567 -194.59745 10.57822 2.73691 -195.30548 872.79741
|
|
1000.0000 -204.63958 -193.88130 10.75828 2.77500 -194.57492 917.87153
|
|
FREEZING PROCESS: loop number 5 T-loop= 901.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 901.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.71612 -2.57469 -1.04858
|
|
force_rgl> df(natom) -3.44040 4.78400 -0.91096
|
|
1005.0000 -203.26925 -193.65773 9.61152 2.78373 -194.40747 897.90536
|
|
1010.0000 -204.00982 -193.58243 10.42740 2.83645 -193.39629 942.93570
|
|
1015.0000 -205.62091 -195.53964 10.08127 2.79859 -194.12252 914.06681
|
|
1020.0000 -204.70258 -194.58539 10.11718 2.75227 -195.01099 893.36080
|
|
1025.0000 -203.52154 -193.49498 10.02656 2.79661 -194.16058 911.82206
|
|
1030.0000 -203.73076 -194.15239 9.57837 2.76719 -194.72474 897.10024
|
|
1035.0000 -204.68309 -195.17370 9.50939 2.79171 -194.25448 938.26870
|
|
1040.0000 -204.32881 -194.04971 10.27910 2.74789 -195.09498 891.55638
|
|
1045.0000 -203.76675 -193.27887 10.48788 2.83441 -193.43556 932.37980
|
|
1050.0000 -203.59216 -193.88084 9.71132 2.80766 -193.94860 915.93356
|
|
1055.0000 -204.35683 -193.88003 10.47680 2.80946 -193.91397 917.53307
|
|
1060.0000 -204.04825 -194.40872 9.63952 2.82618 -193.59341 942.54043
|
|
1065.0000 -202.52123 -192.39202 10.12920 2.83252 -193.47175 926.73526
|
|
1070.0000 -205.16264 -195.79225 9.37039 2.80449 -194.00932 895.54021
|
|
1075.0000 -204.81084 -195.57814 9.23270 2.71984 -195.63298 878.59560
|
|
1080.0000 -205.23801 -195.84168 9.39633 2.75092 -195.03693 872.49389
|
|
1085.0000 -205.84048 -195.93783 9.90265 2.76655 -194.73697 893.69879
|
|
1090.0000 -205.26263 -195.82288 9.43975 2.70573 -195.90359 857.53858
|
|
1095.0000 -205.77556 -196.14657 9.62899 2.72757 -195.48467 891.59281
|
|
1100.0000 -204.20167 -194.85376 9.34791 2.71443 -195.73677 876.96158
|
|
1105.0000 -204.41239 -195.47561 8.93678 2.72993 -195.43943 875.54557
|
|
1110.0000 -205.09965 -195.34598 9.75366 2.66499 -196.68508 846.68339
|
|
1115.0000 -205.00158 -194.78867 10.21290 2.71741 -195.67947 883.41765
|
|
1120.0000 -206.41812 -196.11948 10.29864 2.74768 -195.09891 860.05959
|
|
1125.0000 -204.20346 -194.19690 10.00656 2.68015 -196.39419 856.15357
|
|
1130.0000 -204.99647 -195.46457 9.53190 2.80322 -194.03379 947.10115
|
|
1135.0000 -205.72247 -196.76233 8.96013 2.71850 -195.65868 865.66378
|
|
1140.0000 -205.95847 -196.29167 9.66680 2.72480 -195.53790 897.35602
|
|
1145.0000 -204.98739 -195.84530 9.14209 2.71958 -195.63785 863.45226
|
|
1150.0000 -204.28527 -193.55493 10.73033 2.77171 -194.63803 906.85849
|
|
1155.0000 -203.74107 -193.41973 10.32134 2.78784 -194.32876 938.85526
|
|
1160.0000 -205.54275 -195.90696 9.63580 2.72745 -195.48700 876.72276
|
|
1165.0000 -204.78980 -194.95623 9.83357 2.71387 -195.74741 869.49759
|
|
1170.0000 -205.51160 -196.49175 9.01985 2.74878 -195.07779 896.62235
|
|
1175.0000 -203.09321 -194.34799 8.74521 2.75840 -194.89341 870.03187
|
|
1180.0000 -204.31980 -192.36900 11.95079 2.83847 -193.35755 949.24949
|
|
1185.0000 -204.10080 -193.24994 10.85086 2.82942 -193.53126 924.33949
|
|
1190.0000 -204.54882 -195.15829 9.39053 2.81345 -193.83757 930.37420
|
|
1195.0000 -204.35819 -193.58949 10.76870 2.78005 -194.47813 918.47770
|
|
1200.0000 -202.58067 -192.87670 9.70396 2.83584 -193.40802 934.56098
|
|
1205.0000 -203.74843 -194.20735 9.54108 2.81823 -193.74589 909.16738
|
|
1210.0000 -202.82380 -192.97083 9.85297 2.85404 -193.05897 950.60398
|
|
1215.0000 -205.22924 -195.09211 10.13713 2.78693 -194.34617 922.86979
|
|
1220.0000 -206.42876 -196.50900 9.91976 2.68346 -196.33076 841.87805
|
|
1225.0000 -205.62882 -194.62882 11.00000 2.71885 -195.65199 899.44325
|
|
1230.0000 -203.89822 -195.42071 8.47750 2.73502 -195.34181 869.52204
|
|
1235.0000 -205.29775 -193.73433 11.56342 2.77864 -194.50517 902.89919
|
|
1240.0000 -204.56175 -195.38728 9.17446 2.76838 -194.70199 907.17997
|
|
1245.0000 -206.03153 -198.05880 7.97273 2.70001 -196.01326 853.15707
|
|
1250.0000 -203.89701 -196.04050 7.85651 2.67975 -196.40184 833.31633
|
|
FREEZING PROCESS: loop number 6 T-loop= 876.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 876.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.53891 -3.54484 -5.28217
|
|
force_rgl> df(natom) 4.82451 -4.52965 3.12427
|
|
1255.0000 -204.06615 -194.53222 9.53392 2.75226 -195.01115 871.62597
|
|
1260.0000 -204.37910 -195.14523 9.23387 2.72471 -195.53951 875.19390
|
|
1265.0000 -207.01371 -197.57714 9.43656 2.67409 -196.51047 854.73653
|
|
1270.0000 -203.65218 -193.61903 10.03315 2.71911 -195.64692 882.18972
|
|
1275.0000 -204.45712 -194.18707 10.27005 2.84641 -193.20524 949.87344
|
|
1280.0000 -204.29954 -193.98282 10.31673 2.80434 -194.01216 937.98168
|
|
1285.0000 -204.50570 -195.11413 9.39156 2.78354 -194.41117 915.38461
|
|
1290.0000 -204.43748 -194.17906 10.25842 2.79008 -194.28573 907.20862
|
|
1295.0000 -202.26100 -193.00960 9.25140 2.76033 -194.85633 912.94048
|
|
1300.0000 -203.47589 -195.06735 8.40854 2.82000 -193.71191 915.62593
|
|
1305.0000 -205.17732 -195.48775 9.68957 2.80567 -193.98674 918.60634
|
|
1310.0000 -205.94549 -198.48950 7.45600 2.65332 -196.90876 823.31032
|
|
1315.0000 -206.88677 -197.75424 9.13253 2.58078 -198.30020 780.98315
|
|
1320.0000 -206.63594 -196.60538 10.03056 2.65377 -196.90021 819.68645
|
|
1325.0000 -206.74845 -197.68180 9.06665 2.61215 -197.69854 813.77838
|
|
1330.0000 -206.21258 -196.92331 9.28927 2.61288 -197.68456 803.43687
|
|
1335.0000 -206.79634 -197.60057 9.19576 2.64705 -197.02911 796.06429
|
|
1340.0000 -206.32550 -196.92575 9.39975 2.64114 -197.14235 825.89593
|
|
1345.0000 -205.44175 -196.63125 8.81050 2.65532 -196.87047 812.67056
|
|
1350.0000 -204.05248 -194.80507 9.24740 2.73278 -195.38473 858.75507
|
|
1355.0000 -204.36621 -196.18729 8.17892 2.74150 -195.21757 857.40821
|
|
1360.0000 -202.80213 -194.00614 8.79599 2.71648 -195.69734 861.24763
|
|
1365.0000 -205.50601 -195.36578 10.14023 2.78162 -194.44809 890.69650
|
|
1370.0000 -205.77268 -195.26084 10.51184 2.77991 -194.48075 903.41287
|
|
1375.0000 -208.26686 -198.83105 9.43582 2.69093 -196.18751 873.32583
|
|
1380.0000 -206.48143 -196.80106 9.68037 2.64234 -197.11951 829.93732
|
|
1385.0000 -206.56376 -197.36385 9.19991 2.65771 -196.82461 845.09003
|
|
1390.0000 -205.94911 -197.19049 8.75862 2.63819 -197.19895 817.98013
|
|
1395.0000 -206.49103 -197.71238 8.77865 2.69710 -196.06904 839.87932
|
|
1400.0000 -207.01152 -196.10407 10.90746 2.64103 -197.14448 822.08515
|
|
1405.0000 -206.54027 -197.08259 9.45768 2.62403 -197.47060 824.51021
|
|
1410.0000 -205.25470 -197.26259 7.99211 2.68353 -196.32936 852.85707
|
|
1415.0000 -203.60696 -194.26380 9.34315 2.69435 -196.12187 834.29662
|
|
1420.0000 -204.41638 -195.39267 9.02371 2.73795 -195.28558 874.14272
|
|
1425.0000 -205.97406 -196.01092 9.96314 2.79285 -194.23253 916.31658
|
|
1430.0000 -204.57393 -195.48937 9.08456 2.71806 -195.66715 894.74660
|
|
1435.0000 -205.25272 -196.32911 8.92361 2.65672 -196.84358 827.53445
|
|
1440.0000 -205.15671 -195.42614 9.73057 2.68849 -196.23425 841.78952
|
|
1445.0000 -204.20099 -195.23471 8.96628 2.71028 -195.81636 874.89270
|
|
1450.0000 -206.31964 -197.01551 9.30413 2.66800 -196.62733 818.52175
|
|
1455.0000 -204.07579 -194.81195 9.26384 2.71021 -195.81762 896.97057
|
|
1460.0000 -203.38851 -193.94404 9.44447 2.78865 -194.31322 912.82732
|
|
1465.0000 -201.48127 -193.10159 8.37968 2.77969 -194.48498 875.51727
|
|
1470.0000 -204.18741 -194.91365 9.27376 2.81015 -193.90072 916.00833
|
|
1475.0000 -205.31224 -196.13747 9.17477 2.68256 -196.34792 841.12648
|
|
1480.0000 -206.30881 -197.05850 9.25031 2.67918 -196.41286 823.93045
|
|
1485.0000 -204.89823 -197.38984 7.50838 2.65499 -196.87686 826.46551
|
|
1490.0000 -206.33569 -196.61204 9.72365 2.65614 -196.85475 822.43775
|
|
1495.0000 -205.86661 -195.79584 10.07076 2.68511 -196.29906 857.30779
|
|
1500.0000 -206.48896 -196.80500 9.68397 2.67258 -196.53951 839.15666
|
|
FREEZING PROCESS: loop number 7 T-loop= 851.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 851.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.62633 -2.65077 0.49762
|
|
force_rgl> df(natom) -0.47714 -0.30570 -4.92912
|
|
1505.0000 -205.16662 -195.42132 9.74530 2.68021 -196.39310 840.57028
|
|
1510.0000 -205.55293 -196.79357 8.75936 2.67095 -196.57066 819.30590
|
|
1515.0000 -203.94124 -194.68449 9.25675 2.73029 -195.43248 883.24290
|
|
1520.0000 -206.47577 -198.11053 8.36524 2.73365 -195.36800 887.83449
|
|
1525.0000 -206.04121 -197.30789 8.73331 2.59293 -198.06710 787.81287
|
|
1530.0000 -206.49997 -197.16180 9.33817 2.66121 -196.75745 826.60609
|
|
1535.0000 -205.63770 -197.00513 8.63257 2.64480 -197.07217 820.91822
|
|
1540.0000 -206.45366 -197.46327 8.99039 2.68391 -196.32219 853.93720
|
|
1545.0000 -204.41737 -196.14790 8.26946 2.64221 -197.12184 805.06082
|
|
1550.0000 -205.10135 -196.67588 8.42547 2.68366 -196.32685 833.00285
|
|
1555.0000 -205.72864 -197.09100 8.63764 2.62855 -197.38399 776.49621
|
|
1560.0000 -205.64444 -195.22358 10.42085 2.73098 -195.41938 866.33843
|
|
1565.0000 -205.03331 -196.37614 8.65717 2.65098 -196.95373 816.17553
|
|
1570.0000 -205.54251 -197.06611 8.47640 2.67138 -196.56241 825.70647
|
|
1575.0000 -204.81309 -196.84974 7.96335 2.66010 -196.77869 806.27265
|
|
1580.0000 -205.59877 -195.87934 9.71943 2.70185 -195.97797 863.08665
|
|
1585.0000 -204.97909 -195.61001 9.36908 2.73860 -195.27308 898.21067
|
|
1590.0000 -203.65724 -194.39706 9.26018 2.74698 -195.11235 886.44022
|
|
1595.0000 -203.86078 -194.53930 9.32148 2.84557 -193.22142 961.47723
|
|
1600.0000 -202.75436 -193.60768 9.14668 2.78840 -194.31795 921.21657
|
|
1605.0000 -205.80326 -196.43319 9.37007 2.73198 -195.40005 875.93692
|
|
1610.0000 -205.04832 -195.55734 9.49098 2.70167 -195.98137 841.84631
|
|
1615.0000 -205.35809 -196.98309 8.37500 2.72061 -195.61824 872.99344
|
|
1620.0000 -205.23056 -195.79621 9.43435 2.71559 -195.71457 867.44291
|
|
1625.0000 -206.01552 -197.10207 8.91345 2.72553 -195.52376 856.46159
|
|
1630.0000 -206.99775 -198.98709 8.01066 2.56487 -198.60526 761.47605
|
|
1635.0000 -207.51250 -198.43800 9.07450 2.57276 -198.45393 784.68412
|
|
1640.0000 -208.32858 -199.11515 9.21342 2.53097 -199.25550 765.87416
|
|
1645.0000 -205.27963 -196.22485 9.05479 2.63938 -197.17619 795.08793
|
|
1650.0000 -205.90195 -196.51764 9.38430 2.66782 -196.63079 839.56968
|
|
1655.0000 -206.79722 -197.27785 9.51938 2.66176 -196.74700 841.95058
|
|
1660.0000 -205.21256 -195.17495 10.03760 2.68421 -196.31632 868.34754
|
|
1665.0000 -206.12969 -197.35204 8.77764 2.72112 -195.60841 871.49227
|
|
1670.0000 -206.38618 -197.40695 8.97923 2.63584 -197.24405 824.55761
|
|
1675.0000 -207.16751 -198.84240 8.32511 2.57872 -198.33974 778.47564
|
|
1680.0000 -206.92804 -198.26314 8.66490 2.60194 -197.89430 790.21380
|
|
1685.0000 -206.76133 -198.02152 8.73981 2.59485 -198.03033 808.33621
|
|
1690.0000 -205.13976 -195.66955 9.47022 2.68364 -196.32736 855.34652
|
|
1695.0000 -206.53498 -197.59133 8.94365 2.68151 -196.36822 861.61626
|
|
1700.0000 -206.81679 -198.30451 8.51227 2.63717 -197.21862 814.36517
|
|
1705.0000 -205.62388 -195.55542 10.06846 2.66942 -196.60002 842.48493
|
|
1710.0000 -205.98009 -196.71634 9.26375 2.71754 -195.67714 861.95732
|
|
1715.0000 -207.24889 -198.36266 8.88623 2.62217 -197.50622 806.79659
|
|
1720.0000 -206.04344 -198.62171 7.42173 2.56607 -198.58235 781.71896
|
|
1725.0000 -208.22857 -199.17226 9.05631 2.52601 -199.35060 762.05726
|
|
1730.0000 -204.98793 -196.38056 8.60738 2.58874 -198.14744 799.11728
|
|
1735.0000 -205.12782 -194.33342 10.79440 2.73596 -195.32376 882.74436
|
|
1740.0000 -204.61324 -195.92376 8.68948 2.74820 -195.08894 879.44711
|
|
1745.0000 -203.86806 -194.66328 9.20479 2.78316 -194.41853 893.01686
|
|
1750.0000 -203.90089 -193.76655 10.13434 2.79590 -194.17402 924.15243
|
|
FREEZING PROCESS: loop number 8 T-loop= 826.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 826.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.07913 -0.55071 0.44589
|
|
force_rgl> df(natom) 3.93132 -2.70029 -0.69885
|
|
1755.0000 -207.05359 -197.70169 9.35191 2.73839 -195.27718 864.54341
|
|
1760.0000 -205.87154 -197.48340 8.38815 2.64804 -197.01016 814.35479
|
|
1765.0000 -206.86787 -197.58559 9.28228 2.61615 -197.62185 784.69681
|
|
1770.0000 -206.23681 -197.01742 9.21939 2.59688 -197.99144 790.03797
|
|
1775.0000 -206.99035 -198.36474 8.62561 2.61607 -197.62320 785.77172
|
|
1780.0000 -206.40763 -198.64948 7.75816 2.53186 -199.23849 748.33561
|
|
1785.0000 -206.85527 -198.13154 8.72373 2.58567 -198.20632 779.97857
|
|
1790.0000 -206.65438 -197.57941 9.07497 2.60382 -197.85831 811.63377
|
|
1795.0000 -204.39075 -195.83753 8.55322 2.63753 -197.21170 816.43177
|
|
1800.0000 -205.86474 -195.90947 9.95527 2.68007 -196.39573 851.36783
|
|
1805.0000 -204.93801 -195.73229 9.20572 2.70018 -196.00996 855.12531
|
|
1810.0000 -204.65379 -195.17653 9.47726 2.77360 -194.60181 901.48216
|
|
1815.0000 -205.31925 -197.19422 8.12504 2.67883 -196.41947 821.68918
|
|
1820.0000 -208.02015 -198.97199 9.04816 2.63558 -197.24914 798.82837
|
|
1825.0000 -205.66806 -198.07137 7.59669 2.56150 -198.66995 772.24017
|
|
1830.0000 -205.70571 -196.99886 8.70685 2.61256 -197.69069 827.24078
|
|
1835.0000 -206.75857 -198.32102 8.43756 2.66045 -196.77212 838.61677
|
|
1840.0000 -207.34272 -197.58426 9.75846 2.57785 -198.35642 779.94682
|
|
1845.0000 -207.14629 -198.01178 9.13452 2.61448 -197.65376 827.98115
|
|
1850.0000 -206.81796 -198.55690 8.26106 2.61699 -197.60559 809.69220
|
|
1855.0000 -206.66624 -197.97218 8.69405 2.56171 -198.66584 784.31490
|
|
1860.0000 -206.98287 -200.13239 6.85048 2.56997 -198.50758 784.59003
|
|
1865.0000 -206.15569 -198.24983 7.90586 2.50514 -199.75095 737.16620
|
|
1870.0000 -206.16366 -197.40468 8.75898 2.65602 -196.85696 841.17982
|
|
1875.0000 -203.96338 -195.52898 8.43440 2.62587 -197.43522 787.73316
|
|
1880.0000 -204.42017 -195.11109 9.30907 2.80665 -193.96793 912.98163
|
|
1885.0000 -202.34281 -194.71737 7.62545 2.74000 -195.24624 897.24394
|
|
1890.0000 -206.76011 -197.28040 9.47971 2.68017 -196.39375 848.82892
|
|
1895.0000 -206.50879 -198.20276 8.30603 2.65982 -196.78414 809.36682
|
|
1900.0000 -206.48489 -198.08747 8.39742 2.58756 -198.17021 770.21998
|
|
1905.0000 -206.70325 -199.60261 7.10064 2.57812 -198.35114 798.51661
|
|
1910.0000 -207.21123 -197.45461 9.75661 2.60018 -197.92806 806.72091
|
|
1915.0000 -205.59445 -196.99781 8.59664 2.60432 -197.84863 801.74593
|
|
1920.0000 -205.57306 -195.87154 9.70151 2.65035 -196.96579 839.40559
|
|
1925.0000 -206.71113 -197.25203 9.45911 2.66081 -196.76515 845.31969
|
|
1930.0000 -205.35640 -196.10072 9.25568 2.66714 -196.64383 850.64843
|
|
1935.0000 -205.76124 -197.07558 8.68566 2.68037 -196.39009 820.91377
|
|
1940.0000 -207.91870 -198.72428 9.19442 2.60703 -197.79672 791.32010
|
|
1945.0000 -207.59017 -200.55634 7.03383 2.50036 -199.84264 742.71890
|
|
1950.0000 -206.27280 -197.41863 8.85418 2.54342 -199.01675 775.14877
|
|
1955.0000 -206.37193 -197.25826 9.11367 2.65620 -196.85355 829.11350
|
|
1960.0000 -207.11895 -199.08688 8.03208 2.54844 -198.92045 761.81111
|
|
1965.0000 -206.16268 -197.68319 8.47949 2.59826 -197.96494 766.27547
|
|
1970.0000 -204.22355 -196.26510 7.95845 2.62928 -197.36998 813.35357
|
|
1975.0000 -205.88869 -196.83523 9.05346 2.71214 -195.78061 848.21032
|
|
1980.0000 -205.61527 -195.45651 10.15876 2.70883 -195.84407 855.28796
|
|
1985.0000 -204.92098 -196.13223 8.78875 2.70194 -195.97620 861.07152
|
|
1990.0000 -207.18491 -197.61876 9.56615 2.65620 -196.85364 825.06234
|
|
1995.0000 -203.98031 -196.33761 7.64270 2.65011 -196.97043 832.21754
|
|
2000.0000 -205.11778 -195.61682 9.50096 2.67220 -196.54670 837.36465
|
|
FREEZING PROCESS: loop number 9 T-loop= 801.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 801.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.32929 2.91993 -0.05470
|
|
force_rgl> df(natom) 2.22635 -5.45055 -0.64090
|
|
2005.0000 -205.88879 -197.05804 8.83074 2.64125 -197.14023 822.29110
|
|
2010.0000 -205.93368 -196.16830 9.76538 2.65535 -196.86982 829.17787
|
|
2015.0000 -205.62832 -195.47661 10.15170 2.73298 -195.38093 896.34146
|
|
2020.0000 -205.23710 -196.59967 8.63743 2.71055 -195.81115 882.40510
|
|
2025.0000 -205.59316 -197.02471 8.56845 2.67509 -196.49128 836.11050
|
|
2030.0000 -206.13586 -197.44118 8.69467 2.61150 -197.71087 790.02364
|
|
2035.0000 -207.84052 -198.64023 9.20029 2.62478 -197.45628 814.16348
|
|
2040.0000 -205.85406 -198.18813 7.66593 2.57318 -198.44592 795.83809
|
|
2045.0000 -205.58855 -196.73277 8.85578 2.61473 -197.64896 783.74942
|
|
2050.0000 -207.70424 -199.47112 8.23312 2.61468 -197.64987 805.83459
|
|
2055.0000 -207.00152 -199.62616 7.37537 2.48445 -200.14777 732.62405
|
|
2060.0000 -205.70508 -198.44120 7.26388 2.57491 -198.41268 774.83558
|
|
2065.0000 -205.75354 -197.63146 8.12208 2.58191 -198.27855 771.91475
|
|
2070.0000 -206.09387 -197.69568 8.39819 2.64854 -197.00044 796.43983
|
|
2075.0000 -207.58744 -198.80720 8.78024 2.59260 -198.07346 775.00482
|
|
2080.0000 -205.25967 -196.07279 9.18688 2.57445 -198.42150 780.84161
|
|
2085.0000 -204.92124 -196.24717 8.67407 2.71197 -195.78388 862.40840
|
|
2090.0000 -206.22988 -196.04290 10.18697 2.63476 -197.26478 816.38422
|
|
2095.0000 -206.12257 -197.48225 8.64032 2.63903 -197.18286 807.63205
|
|
2100.0000 -206.61966 -197.99861 8.62105 2.60323 -197.86946 791.33880
|
|
2105.0000 -206.73021 -198.40076 8.32945 2.61336 -197.67521 782.33779
|
|
2110.0000 -206.17046 -198.04109 8.12938 2.59081 -198.10780 797.33803
|
|
2115.0000 -206.54246 -197.42790 9.11456 2.60001 -197.93125 804.69350
|
|
2120.0000 -206.86641 -198.04966 8.81676 2.57829 -198.34799 768.91258
|
|
2125.0000 -207.68141 -198.83290 8.84851 2.58244 -198.26830 784.54409
|
|
2130.0000 -206.56082 -198.27990 8.28092 2.58967 -198.12958 795.59317
|
|
2135.0000 -206.49982 -197.59332 8.90649 2.59089 -198.10620 774.55823
|
|
2140.0000 -207.20314 -199.14959 8.05355 2.54245 -199.03525 755.77402
|
|
2145.0000 -208.66012 -199.47320 9.18692 2.55147 -198.86241 758.17827
|
|
2150.0000 -207.89150 -200.38783 7.50367 2.44833 -200.84067 708.05306
|
|
2155.0000 -206.84067 -198.82406 8.01661 2.52067 -199.45316 733.10191
|
|
2160.0000 -204.98583 -196.77924 8.20659 2.62925 -197.37053 813.99172
|
|
2165.0000 -203.90074 -195.47094 8.42981 2.70135 -195.98764 838.26969
|
|
2170.0000 -204.54750 -197.04540 7.50210 2.72078 -195.61498 855.78093
|
|
2175.0000 -206.39825 -197.30932 9.08893 2.62023 -197.54349 799.56665
|
|
2180.0000 -204.80829 -197.59049 7.21780 2.60165 -197.89990 784.78649
|
|
2185.0000 -205.68948 -197.19278 8.49670 2.69142 -196.17813 827.62553
|
|
2190.0000 -205.80341 -197.02948 8.77393 2.69023 -196.20090 846.33174
|
|
2195.0000 -205.94988 -197.60457 8.34531 2.62969 -197.36197 812.44164
|
|
2200.0000 -205.25517 -197.02242 8.23275 2.63188 -197.31997 802.70821
|
|
2205.0000 -207.45021 -199.01405 8.43615 2.58986 -198.12604 784.62499
|
|
2210.0000 -206.14977 -197.07365 9.07613 2.63592 -197.24256 818.42467
|
|
2215.0000 -206.66172 -198.12550 8.53621 2.63207 -197.31638 803.03262
|
|
2220.0000 -206.11828 -198.57022 7.54807 2.62500 -197.45203 814.33670
|
|
2225.0000 -206.02039 -195.77364 10.24675 2.62519 -197.44836 809.52318
|
|
2230.0000 -205.43216 -196.20816 9.22400 2.68190 -196.36067 843.97629
|
|
2235.0000 -205.63597 -197.37440 8.26157 2.62671 -197.41924 813.90245
|
|
2240.0000 -205.97646 -197.06249 8.91397 2.65387 -196.89823 819.43900
|
|
2245.0000 -205.99413 -197.21015 8.78398 2.67383 -196.51542 835.15821
|
|
2250.0000 -205.95985 -198.10958 7.85027 2.60762 -197.78526 805.31045
|
|
FREEZING PROCESS: loop number 10 T-loop= 776.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 776.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.24736 -1.15815 -0.74455
|
|
force_rgl> df(natom) -1.97210 0.44074 0.76204
|
|
2255.0000 -207.09036 -199.06929 8.02106 2.57349 -198.44003 764.00804
|
|
2260.0000 -207.14978 -199.23821 7.91157 2.56998 -198.50721 799.05101
|
|
2265.0000 -205.59573 -196.44100 9.15473 2.61131 -197.71455 799.94997
|
|
2270.0000 -208.26981 -198.90505 9.36476 2.60824 -197.77343 814.68650
|
|
2275.0000 -205.91257 -198.33709 7.57548 2.61743 -197.59721 819.43534
|
|
2280.0000 -206.89568 -199.89133 7.00434 2.53200 -199.23567 757.39493
|
|
2285.0000 -208.74983 -199.17837 9.57145 2.53399 -199.19768 750.63022
|
|
2290.0000 -206.65799 -197.90786 8.75013 2.54438 -198.99829 762.66414
|
|
2295.0000 -207.41660 -198.20941 9.20719 2.55966 -198.70527 785.10986
|
|
2300.0000 -207.85475 -198.10248 9.75227 2.58309 -198.25582 779.78386
|
|
2305.0000 -205.72907 -198.35493 7.37414 2.61285 -197.68513 793.57371
|
|
2310.0000 -206.29967 -196.37706 9.92261 2.63200 -197.31768 792.19004
|
|
2315.0000 -204.71544 -197.14144 7.57400 2.66550 -196.67525 831.83300
|
|
2320.0000 -206.38127 -197.85353 8.52773 2.58154 -198.28548 794.78957
|
|
2325.0000 -207.90964 -199.84368 8.06596 2.58459 -198.22717 766.13057
|
|
2330.0000 -206.67879 -197.58750 9.09129 2.59576 -198.01280 774.87899
|
|
2335.0000 -206.62617 -197.77757 8.84860 2.60455 -197.84421 785.06263
|
|
2340.0000 -208.06535 -200.44391 7.62143 2.57150 -198.47821 753.67617
|
|
2345.0000 -209.17381 -199.67967 9.49414 2.49905 -199.86776 740.09176
|
|
2350.0000 -207.01966 -198.72035 8.29931 2.49950 -199.85917 748.68811
|
|
2355.0000 -206.28831 -197.82504 8.46327 2.54368 -199.01165 798.93912
|
|
2360.0000 -208.91361 -198.69296 10.22065 2.56850 -198.53560 803.18866
|
|
2365.0000 -208.00795 -200.08784 7.92011 2.53269 -199.22258 740.13149
|
|
2370.0000 -208.21634 -200.57532 7.64102 2.52360 -199.39689 766.70665
|
|
2375.0000 -207.75318 -199.94907 7.80412 2.47797 -200.27210 746.86524
|
|
2380.0000 -207.89200 -198.96125 8.93075 2.55839 -198.72951 765.40971
|
|
2385.0000 -206.50286 -198.50689 7.99597 2.60062 -197.91968 773.64709
|
|
2390.0000 -206.39774 -198.00464 8.39310 2.60311 -197.87177 799.54234
|
|
2395.0000 -207.18291 -197.36676 9.81616 2.58938 -198.13513 791.95860
|
|
2400.0000 -205.20375 -197.46216 7.74159 2.62555 -197.44138 799.09069
|
|
2405.0000 -206.98954 -198.97155 8.01799 2.58041 -198.30718 762.57318
|
|
2410.0000 -207.87594 -200.42314 7.45280 2.47632 -200.30367 714.51305
|
|
2415.0000 -207.90761 -199.57930 8.32831 2.46270 -200.56489 714.53184
|
|
2420.0000 -207.58140 -198.85837 8.72303 2.52306 -199.40728 754.59894
|
|
2425.0000 -206.39775 -198.31291 8.08483 2.55841 -198.72917 761.21674
|
|
2430.0000 -207.37551 -198.92198 8.45353 2.57607 -198.39049 784.60451
|
|
2435.0000 -206.24530 -196.74098 9.50432 2.63282 -197.30204 828.81086
|
|
2440.0000 -206.72979 -197.39342 9.33637 2.63888 -197.18576 828.65244
|
|
2445.0000 -206.63193 -198.50842 8.12351 2.57617 -198.38852 766.75414
|
|
2450.0000 -205.67937 -197.68237 7.99700 2.60600 -197.81639 810.46550
|
|
2455.0000 -206.08576 -197.17536 8.91040 2.64637 -197.04222 815.14219
|
|
2460.0000 -204.02240 -195.89899 8.12342 2.68991 -196.20704 832.92260
|
|
2465.0000 -208.23809 -199.75689 8.48120 2.58299 -198.25774 785.59944
|
|
2470.0000 -208.59552 -200.31631 8.27921 2.44725 -200.86119 701.01304
|
|
2475.0000 -207.09662 -197.99254 9.10409 2.53317 -199.21329 763.88644
|
|
2480.0000 -206.11789 -197.20353 8.91437 2.60009 -197.92982 813.52912
|
|
2485.0000 -208.25179 -198.94274 9.30905 2.57765 -198.36014 769.56871
|
|
2490.0000 -207.95214 -200.64218 7.30996 2.53449 -199.18797 739.91336
|
|
2495.0000 -208.74252 -201.45632 7.28621 2.46445 -200.53133 719.03320
|
|
2500.0000 -209.57534 -201.69376 7.88158 2.42452 -201.29718 701.10021
|
|
FREEZING PROCESS: loop number 11 T-loop= 751.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 751.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.09974 0.73273 -1.50046
|
|
force_rgl> df(natom) 1.91159 1.24956 2.21421
|
|
2505.0000 -206.38999 -198.72644 7.66355 2.50442 -199.76466 751.66729
|
|
2510.0000 -206.36448 -198.07356 8.29092 2.55844 -198.72864 773.28522
|
|
2515.0000 -206.63887 -197.63241 9.00646 2.55157 -198.86050 763.68073
|
|
2520.0000 -207.19854 -198.89003 8.30852 2.62719 -197.41003 777.69386
|
|
2525.0000 -207.86505 -200.91203 6.95303 2.52094 -199.44783 750.75254
|
|
2530.0000 -207.34510 -199.56858 7.77652 2.47677 -200.29511 711.48290
|
|
2535.0000 -208.17071 -199.52982 8.64089 2.51240 -199.61179 751.61328
|
|
2540.0000 -207.95135 -198.97069 8.98066 2.56500 -198.60291 778.81302
|
|
2545.0000 -207.08946 -199.98799 7.10147 2.50029 -199.84405 727.02191
|
|
2550.0000 -207.42158 -198.67442 8.74716 2.55388 -198.81607 763.07551
|
|
2555.0000 -208.20157 -198.63061 9.57096 2.55854 -198.72676 777.31481
|
|
2560.0000 -206.75920 -198.52342 8.23578 2.57757 -198.36164 803.43610
|
|
2565.0000 -207.54952 -199.17456 8.37496 2.52682 -199.33508 762.23943
|
|
2570.0000 -209.17940 -201.08709 8.09230 2.48261 -200.18302 725.76053
|
|
2575.0000 -207.15617 -199.92636 7.22982 2.47450 -200.33856 730.85008
|
|
2580.0000 -208.96185 -201.13519 7.82666 2.45405 -200.73091 713.35589
|
|
2585.0000 -208.76571 -201.77114 6.99457 2.44450 -200.91404 706.09609
|
|
2590.0000 -208.87948 -201.17877 7.70072 2.41072 -201.56200 696.74828
|
|
2595.0000 -209.20057 -202.04265 7.15792 2.42626 -201.26381 652.12524
|
|
2600.0000 -205.89301 -199.62868 6.26433 2.45240 -200.76246 687.99672
|
|
2605.0000 -207.87662 -200.27554 7.60108 2.49211 -200.00084 709.00453
|
|
2610.0000 -207.23462 -200.64334 6.59128 2.43377 -201.11975 690.31255
|
|
2615.0000 -208.44101 -200.92762 7.51340 2.45514 -200.70990 714.08777
|
|
2620.0000 -208.11014 -199.54932 8.56083 2.45519 -200.70905 714.31974
|
|
2625.0000 -206.75364 -198.41984 8.33380 2.57303 -198.44887 771.98936
|
|
2630.0000 -207.01931 -198.37154 8.64777 2.61332 -197.67612 811.30733
|
|
2635.0000 -209.43616 -201.66378 7.77239 2.50869 -199.68276 746.61885
|
|
2640.0000 -207.98910 -201.15053 6.83857 2.39352 -201.89190 664.16934
|
|
2645.0000 -207.16204 -198.53555 8.62649 2.50696 -199.71594 739.01084
|
|
2650.0000 -206.59450 -198.40894 8.18555 2.50986 -199.66034 723.33007
|
|
2655.0000 -208.36075 -200.33834 8.02241 2.55858 -198.72604 770.28440
|
|
2660.0000 -207.63010 -199.84933 7.78077 2.49748 -199.89778 717.38012
|
|
2665.0000 -206.88516 -199.47940 7.40576 2.48519 -200.13366 732.64670
|
|
2670.0000 -208.21757 -199.81313 8.40443 2.49168 -200.00904 732.65337
|
|
2675.0000 -207.23860 -199.68003 7.55857 2.49165 -200.00978 738.56791
|
|
2680.0000 -206.68719 -198.09451 8.59268 2.56631 -198.57767 782.47981
|
|
2685.0000 -207.84185 -199.97844 7.86341 2.56021 -198.69472 780.28286
|
|
2690.0000 -207.88176 -199.30546 8.57629 2.51955 -199.47454 738.22061
|
|
2695.0000 -206.07534 -198.42921 7.64612 2.57255 -198.45798 777.71021
|
|
2700.0000 -207.26999 -197.88820 9.38179 2.56257 -198.64941 761.84144
|
|
2705.0000 -206.77731 -198.73728 8.04003 2.55799 -198.73735 775.37971
|
|
2710.0000 -209.50666 -201.42679 8.07986 2.48323 -200.17121 702.12294
|
|
2715.0000 -209.31767 -202.07933 7.23834 2.39124 -201.93563 679.24892
|
|
2720.0000 -208.95986 -200.91166 8.04821 2.40256 -201.71846 695.41359
|
|
2725.0000 -208.21744 -200.55677 7.66067 2.44319 -200.93913 681.99365
|
|
2730.0000 -209.84978 -200.85194 8.99784 2.45300 -200.75100 702.28589
|
|
2735.0000 -209.17834 -201.35960 7.81873 2.45790 -200.65709 720.33159
|
|
2740.0000 -206.02253 -197.05745 8.96508 2.53876 -199.10616 755.06266
|
|
2745.0000 -207.16507 -198.91316 8.25192 2.58050 -198.30550 805.06399
|
|
2750.0000 -207.96973 -199.67085 8.29888 2.53404 -199.19672 772.28196
|
|
FREEZING PROCESS: loop number 12 T-loop= 726.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 726.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.31940 1.74486 0.28473
|
|
force_rgl> df(natom) -1.60338 -1.32448 0.55351
|
|
2755.0000 -208.35796 -200.66258 7.69538 2.49009 -200.03964 733.80819
|
|
2760.0000 -207.17256 -199.35406 7.81850 2.48462 -200.14447 721.75196
|
|
2765.0000 -208.45525 -199.83547 8.61978 2.50079 -199.83443 729.58440
|
|
2770.0000 -206.95509 -198.72111 8.23398 2.52224 -199.42295 725.98158
|
|
2775.0000 -207.05365 -199.38283 7.67082 2.56395 -198.62291 766.22815
|
|
2780.0000 -206.83971 -199.32664 7.51306 2.53529 -199.17272 754.74921
|
|
2785.0000 -208.35666 -200.22349 8.13317 2.51435 -199.57438 751.01481
|
|
2790.0000 -208.11610 -200.52802 7.58808 2.46954 -200.43375 737.83061
|
|
2795.0000 -207.80638 -200.29720 7.50918 2.46435 -200.53336 716.97390
|
|
2800.0000 -208.59969 -200.10717 8.49252 2.42287 -201.32886 703.04925
|
|
2805.0000 -208.52193 -200.70644 7.81550 2.44734 -200.85953 705.51368
|
|
2810.0000 -207.17037 -197.52733 9.64304 2.55094 -198.87257 770.58206
|
|
2815.0000 -208.79795 -200.53217 8.26578 2.59659 -197.99694 806.91488
|
|
2820.0000 -208.23692 -200.86813 7.36879 2.47480 -200.33279 728.99497
|
|
2825.0000 -207.80208 -198.19557 9.60650 2.52750 -199.32208 751.36618
|
|
2830.0000 -207.56301 -199.49095 8.07205 2.48561 -200.12562 743.15187
|
|
2835.0000 -209.94796 -200.69546 9.25249 2.50745 -199.70673 749.75266
|
|
2840.0000 -209.25277 -201.93580 7.31697 2.41819 -201.41864 682.44918
|
|
2845.0000 -209.70947 -203.60748 6.10199 2.40034 -201.76095 674.35754
|
|
2850.0000 -209.28286 -200.71277 8.57009 2.39322 -201.89756 670.65743
|
|
2855.0000 -209.02987 -201.73754 7.29233 2.48404 -200.15574 721.92751
|
|
2860.0000 -210.48427 -202.21425 8.27001 2.41897 -201.40375 684.65343
|
|
2865.0000 -209.79739 -201.57077 8.22662 2.36079 -202.51968 645.49356
|
|
2870.0000 -208.08260 -200.31027 7.77233 2.39165 -201.92761 651.35881
|
|
2875.0000 -207.34571 -199.06691 8.27880 2.47722 -200.28639 706.25878
|
|
2880.0000 -207.12527 -199.10528 8.01999 2.52493 -199.37133 744.06380
|
|
2885.0000 -207.98921 -200.73457 7.25464 2.50865 -199.68359 744.16879
|
|
2890.0000 -208.96071 -201.04894 7.91177 2.44046 -200.99149 690.87868
|
|
2895.0000 -207.97923 -200.88698 7.09225 2.45115 -200.78655 719.34113
|
|
2900.0000 -208.32722 -200.34172 7.98550 2.46422 -200.53580 713.25172
|
|
2905.0000 -209.29785 -200.83661 8.46125 2.46200 -200.57830 715.00854
|
|
2910.0000 -207.72346 -201.34112 6.38234 2.41111 -201.55452 653.92182
|
|
2915.0000 -209.34211 -202.19557 7.14654 2.41477 -201.48430 675.29506
|
|
2920.0000 -208.12436 -201.36947 6.75489 2.40327 -201.70477 681.86983
|
|
2925.0000 -207.17847 -199.49734 7.68113 2.47173 -200.39179 715.43291
|
|
2930.0000 -207.58532 -200.03562 7.54970 2.46566 -200.50816 714.74862
|
|
2935.0000 -207.84930 -200.42534 7.42396 2.47227 -200.38148 705.48307
|
|
2940.0000 -209.59978 -202.85585 6.74393 2.39192 -201.92259 671.64882
|
|
2945.0000 -208.64138 -201.62967 7.01171 2.39604 -201.84356 664.20649
|
|
2950.0000 -209.50705 -201.33034 8.17670 2.41521 -201.47587 672.78263
|
|
2955.0000 -208.27252 -200.42733 7.84519 2.44153 -200.97094 681.87396
|
|
2960.0000 -207.77358 -199.80070 7.97288 2.50079 -199.83428 733.34011
|
|
2965.0000 -209.59799 -201.24222 8.35577 2.45152 -200.77936 692.20273
|
|
2970.0000 -207.33507 -199.57781 7.75726 2.45947 -200.62691 705.47685
|
|
2975.0000 -208.83023 -200.91937 7.91086 2.47985 -200.23606 727.44930
|
|
2980.0000 -205.88152 -199.31790 6.56361 2.46893 -200.44549 705.57851
|
|
2985.0000 -208.57088 -199.72369 8.84719 2.54513 -198.98388 736.86756
|
|
2990.0000 -209.38469 -202.14001 7.24468 2.41538 -201.47258 696.10088
|
|
2995.0000 -209.64420 -201.75596 7.88823 2.42546 -201.27922 698.34806
|
|
3000.0000 -208.40699 -201.32234 7.08466 2.39214 -201.91828 674.06320
|
|
FREEZING PROCESS: loop number 13 T-loop= 701.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 701.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.28832 0.23717 -1.66643
|
|
force_rgl> df(natom) 0.83705 1.69532 0.87997
|
|
3005.0000 -206.61578 -199.82766 6.78812 2.47930 -200.24654 735.11407
|
|
3010.0000 -208.76431 -201.69048 7.07383 2.44780 -200.85073 698.91417
|
|
3015.0000 -208.64640 -201.24982 7.39658 2.42248 -201.33646 671.56410
|
|
3020.0000 -208.04666 -200.78886 7.25780 2.44727 -200.86094 718.21568
|
|
3025.0000 -209.13036 -201.43862 7.69174 2.44431 -200.91776 708.26474
|
|
3030.0000 -208.30358 -199.44074 8.86285 2.45263 -200.75810 723.54532
|
|
3035.0000 -207.57226 -199.91722 7.65504 2.49583 -199.92949 744.73021
|
|
3040.0000 -208.00684 -200.15507 7.85177 2.46956 -200.43343 737.87295
|
|
3045.0000 -208.82173 -200.47033 8.35140 2.46199 -200.57848 720.76883
|
|
3050.0000 -208.18866 -201.07826 7.11040 2.47663 -200.29780 710.41119
|
|
3055.0000 -208.19241 -202.03448 6.15793 2.41038 -201.56843 654.53993
|
|
3060.0000 -208.66009 -200.78729 7.87280 2.43702 -201.05756 701.58412
|
|
3065.0000 -208.35610 -200.67217 7.68393 2.46867 -200.45053 731.13472
|
|
3070.0000 -208.57078 -200.61357 7.95721 2.46840 -200.45556 718.28011
|
|
3075.0000 -207.52120 -200.93607 6.58513 2.44008 -200.99878 702.26126
|
|
3080.0000 -210.25907 -202.03601 8.22307 2.41218 -201.53402 665.27055
|
|
3085.0000 -208.84013 -201.07491 7.76522 2.43174 -201.15882 692.31803
|
|
3090.0000 -208.09212 -200.12666 7.96545 2.47392 -200.34979 722.00401
|
|
3095.0000 -208.92873 -200.94443 7.98430 2.43369 -201.12136 679.43385
|
|
3100.0000 -206.70238 -198.18096 8.52141 2.52471 -199.37564 757.53880
|
|
3105.0000 -206.88151 -199.09366 7.78785 2.57603 -198.39129 768.01220
|
|
3110.0000 -208.83923 -201.67447 7.16476 2.47273 -200.37251 685.11692
|
|
3115.0000 -208.46221 -200.29681 8.16539 2.46573 -200.50683 749.93968
|
|
3120.0000 -207.10712 -199.75076 7.35636 2.47355 -200.35677 722.55208
|
|
3125.0000 -207.94663 -199.70157 8.24505 2.54153 -199.05297 763.67764
|
|
3130.0000 -208.41188 -199.85535 8.55652 2.50618 -199.73107 709.83850
|
|
3135.0000 -209.32259 -202.33116 6.99142 2.44771 -200.85251 682.85073
|
|
3140.0000 -208.17318 -201.34957 6.82361 2.43024 -201.18749 686.00821
|
|
3145.0000 -208.36886 -199.29592 9.07293 2.46131 -200.59162 712.63984
|
|
3150.0000 -209.33355 -201.08990 8.24364 2.50075 -199.83518 765.50366
|
|
3155.0000 -209.69931 -201.82360 7.87571 2.42294 -201.32758 699.29159
|
|
3160.0000 -207.27363 -200.52575 6.74788 2.45106 -200.78828 705.35306
|
|
3165.0000 -207.75838 -200.76333 6.99505 2.45142 -200.78122 708.51562
|
|
3170.0000 -209.16900 -200.75158 8.41742 2.44360 -200.93123 710.71025
|
|
3175.0000 -208.19840 -200.09934 8.09906 2.48078 -200.21810 713.47194
|
|
3180.0000 -207.97384 -202.21943 5.75442 2.43644 -201.06871 690.99184
|
|
3185.0000 -209.45422 -201.93094 7.52328 2.39041 -201.95150 641.51755
|
|
3190.0000 -209.48766 -201.53657 7.95109 2.39712 -201.82272 661.86172
|
|
3195.0000 -209.04114 -200.81980 8.22135 2.41451 -201.48921 687.44573
|
|
3200.0000 -208.42787 -200.65420 7.77366 2.45647 -200.68441 699.27559
|
|
3205.0000 -207.92425 -200.53743 7.38682 2.46885 -200.44707 710.21385
|
|
3210.0000 -208.67673 -200.98244 7.69429 2.46302 -200.55884 728.45272
|
|
3215.0000 -207.56767 -200.57849 6.98918 2.43689 -201.05995 703.02400
|
|
3220.0000 -208.55607 -200.91620 7.63986 2.47311 -200.36524 732.69519
|
|
3225.0000 -209.12823 -201.14131 7.98693 2.46094 -200.59870 726.70802
|
|
3230.0000 -207.86640 -199.51120 8.35520 2.46742 -200.47446 726.92441
|
|
3235.0000 -206.58652 -198.48493 8.10159 2.58366 -198.24498 793.99512
|
|
3240.0000 -208.45883 -200.64982 7.80901 2.52987 -199.27663 766.53403
|
|
3245.0000 -209.06417 -202.08378 6.98039 2.42414 -201.30445 658.60954
|
|
3250.0000 -208.85646 -201.95166 6.90480 2.38610 -202.03414 657.62704
|
|
FREEZING PROCESS: loop number 14 T-loop= 676.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 676.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.92140 -0.98251 0.17640
|
|
force_rgl> df(natom) 3.18561 1.32244 0.35005
|
|
3255.0000 -208.70519 -201.15624 7.54895 2.43406 -201.11420 691.34764
|
|
3260.0000 -207.43461 -199.78787 7.64674 2.44534 -200.89801 675.80758
|
|
3265.0000 -207.53041 -199.43391 8.09650 2.51148 -199.62930 752.47385
|
|
3270.0000 -208.55091 -202.24896 6.30195 2.48021 -200.22914 709.43456
|
|
3275.0000 -209.46806 -202.53983 6.92823 2.38258 -202.10172 653.51763
|
|
3280.0000 -209.55655 -202.50787 7.04868 2.34820 -202.76109 648.04892
|
|
3285.0000 -208.66635 -201.81640 6.84994 2.36542 -202.43075 650.20817
|
|
3290.0000 -209.44622 -201.97620 7.47001 2.36745 -202.39186 647.49974
|
|
3295.0000 -209.73917 -201.90173 7.83744 2.38463 -202.06226 654.80110
|
|
3300.0000 -209.03691 -202.22763 6.80928 2.37420 -202.26246 638.36196
|
|
3305.0000 -209.62691 -201.45829 8.16862 2.38748 -202.00774 669.10754
|
|
3310.0000 -208.70441 -200.94240 7.76201 2.41767 -201.42859 699.13048
|
|
3315.0000 -207.58110 -199.13870 8.44240 2.49084 -200.02522 734.96007
|
|
3320.0000 -210.03367 -201.98963 8.04404 2.45084 -200.79250 719.17053
|
|
3325.0000 -207.85560 -200.98582 6.86978 2.41659 -201.44939 665.58254
|
|
3330.0000 -208.86702 -201.03733 7.82969 2.41268 -201.52444 678.35162
|
|
3335.0000 -210.33334 -202.53967 7.79367 2.39990 -201.76954 671.69810
|
|
3340.0000 -209.05318 -201.64486 7.40832 2.38245 -202.10407 660.35101
|
|
3345.0000 -209.03966 -201.78599 7.25367 2.44884 -200.83077 711.57492
|
|
3350.0000 -209.43109 -203.12330 6.30780 2.34548 -202.81332 641.58662
|
|
3355.0000 -207.96988 -200.66278 7.30710 2.36003 -202.53422 624.20753
|
|
3360.0000 -209.68127 -201.55148 8.12979 2.45123 -200.78488 696.25193
|
|
3365.0000 -207.69803 -200.36713 7.33090 2.46320 -200.55541 721.17562
|
|
3370.0000 -209.16762 -202.22617 6.94145 2.40793 -201.61551 668.77792
|
|
3375.0000 -209.02139 -201.28046 7.74093 2.40147 -201.73944 666.61944
|
|
3380.0000 -209.01259 -201.00610 8.00649 2.42001 -201.38375 684.85703
|
|
3385.0000 -210.12288 -202.10061 8.02226 2.38684 -202.02002 679.92439
|
|
3390.0000 -210.93032 -202.99694 7.93338 2.34418 -202.83822 646.06754
|
|
3395.0000 -210.18346 -201.95393 8.22953 2.37119 -202.32011 692.92615
|
|
3400.0000 -210.37246 -203.18489 7.18757 2.37627 -202.22264 673.20192
|
|
3405.0000 -206.90195 -199.34278 7.55917 2.40064 -201.75521 690.84998
|
|
3410.0000 -207.87492 -201.25077 6.62416 2.44613 -200.88280 715.33603
|
|
3415.0000 -210.06072 -203.72392 6.33681 2.32796 -203.14927 636.43577
|
|
3420.0000 -208.45551 -201.20944 7.24607 2.38420 -202.07052 666.61423
|
|
3425.0000 -208.85318 -201.84239 7.01079 2.42270 -201.33217 671.08844
|
|
3430.0000 -208.86316 -200.41122 8.45194 2.43107 -201.17170 682.68934
|
|
3435.0000 -207.36780 -199.45287 7.91493 2.47612 -200.30746 731.00490
|
|
3440.0000 -209.59048 -201.86066 7.72982 2.45795 -200.65601 710.28077
|
|
3445.0000 -207.76358 -200.44575 7.31783 2.41585 -201.46354 665.56686
|
|
3450.0000 -208.17557 -201.41213 6.76344 2.48498 -200.13771 732.97048
|
|
3455.0000 -209.06658 -201.79655 7.27002 2.42297 -201.32702 681.08906
|
|
3460.0000 -210.97919 -203.28708 7.69211 2.34980 -202.73044 646.05005
|
|
3465.0000 -209.20345 -201.31568 7.88777 2.38471 -202.06090 661.42623
|
|
3470.0000 -210.34091 -202.34139 7.99952 2.38481 -202.05893 677.29636
|
|
3475.0000 -208.98308 -202.68570 6.29739 2.36945 -202.35352 677.00314
|
|
3480.0000 -208.88684 -201.45810 7.42873 2.41041 -201.56783 695.09259
|
|
3485.0000 -208.38043 -201.38393 6.99649 2.43145 -201.16430 684.37193
|
|
3490.0000 -210.56754 -203.22819 7.33935 2.34184 -202.88311 619.83623
|
|
3495.0000 -210.00766 -202.90934 7.09832 2.32984 -203.11324 637.88023
|
|
3500.0000 -209.26214 -201.60350 7.65863 2.36311 -202.47514 663.06637
|
|
FREEZING PROCESS: loop number 15 T-loop= 651.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 651.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.39098 -0.45112 1.56147
|
|
force_rgl> df(natom) 0.93939 -0.00818 -0.79594
|
|
3505.0000 -209.99933 -203.63671 6.36261 2.36501 -202.43864 648.79661
|
|
3510.0000 -208.64989 -202.19529 6.45460 2.35618 -202.60800 648.87232
|
|
3515.0000 -210.29897 -203.22496 7.07401 2.36608 -202.41820 648.84722
|
|
3520.0000 -209.20458 -202.84234 6.36224 2.31995 -203.30297 606.68702
|
|
3525.0000 -208.57927 -201.11497 7.46429 2.39578 -201.84850 658.39701
|
|
3530.0000 -208.80095 -202.17950 6.62144 2.40325 -201.70522 667.43363
|
|
3535.0000 -208.91365 -201.83284 7.08081 2.38141 -202.12405 670.67716
|
|
3540.0000 -209.20767 -201.31706 7.89061 2.38551 -202.04545 660.82306
|
|
3545.0000 -210.29351 -203.75941 6.53410 2.37220 -202.30077 664.29695
|
|
3550.0000 -209.97158 -202.92793 7.04365 2.31916 -203.31801 640.88530
|
|
3555.0000 -209.04344 -201.72519 7.31825 2.41284 -201.52124 679.72371
|
|
3560.0000 -208.77356 -201.80888 6.96468 2.41537 -201.47283 689.91459
|
|
3565.0000 -208.65331 -201.91849 6.73482 2.40634 -201.64594 680.93806
|
|
3570.0000 -207.15126 -200.30278 6.84848 2.43540 -201.08860 681.95663
|
|
3575.0000 -209.24023 -201.73049 7.50975 2.46126 -200.59260 701.86109
|
|
3580.0000 -209.90208 -203.46079 6.44129 2.36365 -202.46467 640.47848
|
|
3585.0000 -210.27096 -203.14566 7.12530 2.29474 -203.78645 594.48860
|
|
3590.0000 -209.29200 -202.67481 6.61720 2.32664 -203.17468 612.27661
|
|
3595.0000 -209.97251 -202.36920 7.60332 2.36521 -202.43475 647.93178
|
|
3600.0000 -209.41938 -201.79919 7.62019 2.38224 -202.10820 665.33555
|
|
3605.0000 -210.31113 -201.28803 9.02310 2.38541 -202.04739 658.48980
|
|
3610.0000 -209.43048 -202.45954 6.97094 2.43580 -201.08088 698.71236
|
|
3615.0000 -210.59276 -204.35599 6.23677 2.30548 -203.58055 618.21953
|
|
3620.0000 -212.34453 -206.16763 6.17690 2.23194 -204.99107 585.33449
|
|
3625.0000 -210.28350 -202.86255 7.42096 2.25146 -204.61649 605.70184
|
|
3630.0000 -209.70734 -202.07035 7.63699 2.39390 -201.88464 692.91513
|
|
3635.0000 -210.01591 -202.91901 7.09689 2.38025 -202.14636 661.83249
|
|
3640.0000 -210.64755 -204.46761 6.17994 2.29237 -203.83190 597.37309
|
|
3645.0000 -209.38154 -203.25652 6.12501 2.31451 -203.40721 617.32369
|
|
3650.0000 -211.01487 -203.54675 7.46813 2.32256 -203.25277 623.61372
|
|
3655.0000 -209.66089 -202.40212 7.25878 2.35210 -202.68631 644.46555
|
|
3660.0000 -208.50000 -201.51670 6.98331 2.39545 -201.85475 651.64261
|
|
3665.0000 -210.62261 -203.24451 7.37810 2.36669 -202.40651 643.01743
|
|
3670.0000 -210.23692 -203.44576 6.79117 2.29899 -203.70502 605.19179
|
|
3675.0000 -210.18912 -203.43610 6.75302 2.33265 -203.05929 637.74770
|
|
3680.0000 -209.35749 -202.10587 7.25162 2.35481 -202.63428 634.71803
|
|
3685.0000 -208.65443 -201.11245 7.54198 2.40313 -201.70745 685.29911
|
|
3690.0000 -208.97035 -201.65235 7.31800 2.44230 -200.95631 721.11452
|
|
3695.0000 -207.89306 -201.28090 6.61216 2.41128 -201.55116 684.18105
|
|
3700.0000 -208.21715 -201.92333 6.29382 2.38745 -202.00817 666.93455
|
|
3705.0000 -209.09294 -201.35221 7.74074 2.40143 -201.74018 675.18376
|
|
3710.0000 -209.37033 -202.15490 7.21543 2.38387 -202.07693 674.09006
|
|
3715.0000 -209.24535 -201.75129 7.49406 2.36925 -202.35726 656.99411
|
|
3720.0000 -210.52290 -203.59510 6.92780 2.37951 -202.16053 676.49556
|
|
3725.0000 -210.60320 -204.51906 6.08414 2.28828 -203.91027 616.52528
|
|
3730.0000 -209.35622 -202.45230 6.90392 2.29873 -203.71002 607.08873
|
|
3735.0000 -210.32046 -203.11564 7.20482 2.34009 -202.91658 638.53190
|
|
3740.0000 -209.56712 -202.24250 7.32462 2.34918 -202.74220 648.67548
|
|
3745.0000 -210.62724 -203.52381 7.10342 2.31489 -203.40003 647.00425
|
|
3750.0000 -210.44009 -203.74280 6.69729 2.26551 -204.34700 599.38459
|
|
FREEZING PROCESS: loop number 16 T-loop= 626.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 626.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.30229 2.09538 -3.43904
|
|
force_rgl> df(natom) 3.04864 1.77905 0.39049
|
|
3755.0000 -209.97849 -202.90961 7.06888 2.30179 -203.65130 602.52045
|
|
3760.0000 -208.15114 -201.44762 6.70352 2.38468 -202.06142 645.02886
|
|
3765.0000 -210.15789 -202.26045 7.89744 2.42861 -201.21873 691.76906
|
|
3770.0000 -208.45854 -201.98332 6.47522 2.38493 -202.05668 661.09383
|
|
3775.0000 -208.85551 -202.41038 6.44514 2.39107 -201.93877 632.98468
|
|
3780.0000 -209.77483 -202.53840 7.23643 2.35279 -202.67307 638.19151
|
|
3785.0000 -208.68003 -202.14200 6.53803 2.38042 -202.14318 664.64443
|
|
3790.0000 -209.26100 -202.92794 6.33306 2.39683 -201.82830 668.99751
|
|
3795.0000 -209.13641 -202.87638 6.26003 2.35603 -202.61084 641.81653
|
|
3800.0000 -209.26946 -202.13840 7.13106 2.32388 -203.22746 610.91500
|
|
3805.0000 -208.87427 -201.39668 7.47759 2.40415 -201.68798 691.02862
|
|
3810.0000 -207.36988 -200.33428 7.03560 2.45479 -200.71658 706.76356
|
|
3815.0000 -208.14740 -201.75706 6.39034 2.46120 -200.59365 693.09790
|
|
3820.0000 -209.12107 -202.57178 6.54929 2.36208 -202.49494 637.75780
|
|
3825.0000 -210.71657 -204.67507 6.04150 2.30608 -203.56904 621.20217
|
|
3830.0000 -210.79111 -203.32440 7.46672 2.28396 -203.99329 602.90790
|
|
3835.0000 -209.63508 -203.37311 6.26197 2.33027 -203.10502 616.44286
|
|
3840.0000 -208.53482 -201.94891 6.58592 2.35886 -202.55656 646.94819
|
|
3845.0000 -210.73638 -202.77063 7.96574 2.36461 -202.44634 650.77078
|
|
3850.0000 -208.64462 -202.70605 5.93856 2.35360 -202.65753 648.90028
|
|
3855.0000 -209.10174 -202.85343 6.24831 2.32248 -203.25444 613.44368
|
|
3860.0000 -210.44648 -204.26750 6.17898 2.28442 -203.98435 589.62959
|
|
3865.0000 -209.77152 -203.66199 6.10952 2.26309 -204.39349 572.53088
|
|
3870.0000 -209.22383 -203.29924 5.92459 2.36212 -202.49409 630.75342
|
|
3875.0000 -209.87001 -203.08948 6.78053 2.30898 -203.51341 597.13246
|
|
3880.0000 -209.74364 -202.12442 7.61921 2.36547 -202.42983 655.19533
|
|
3885.0000 -210.15818 -204.35710 5.80108 2.33046 -203.10127 626.34278
|
|
3890.0000 -209.45981 -202.30999 7.14982 2.28828 -203.91030 598.08136
|
|
3895.0000 -209.94644 -203.68825 6.25819 2.34315 -202.85800 645.33808
|
|
3900.0000 -211.11147 -203.31298 7.79849 2.31355 -203.42560 618.88140
|
|
3905.0000 -211.51093 -204.36114 7.14979 2.27120 -204.23803 590.07968
|
|
3910.0000 -210.66185 -204.14740 6.51445 2.29792 -203.72548 626.43394
|
|
3915.0000 -210.26962 -203.26772 7.00190 2.31312 -203.43397 633.69809
|
|
3920.0000 -210.99305 -203.61725 7.37580 2.31571 -203.38416 625.25067
|
|
3925.0000 -210.41946 -203.39669 7.02277 2.27819 -204.10397 585.99256
|
|
3930.0000 -211.67636 -205.09276 6.58360 2.25443 -204.55970 589.66905
|
|
3935.0000 -211.56256 -205.85640 5.70617 2.22905 -205.04643 579.73377
|
|
3940.0000 -212.14292 -205.42154 6.72138 2.18727 -205.84777 571.10614
|
|
3945.0000 -210.70012 -203.75778 6.94234 2.25553 -204.53849 615.92328
|
|
3950.0000 -210.69671 -204.52094 6.17577 2.26250 -204.40481 603.64734
|
|
3955.0000 -211.29391 -204.03535 7.25856 2.30272 -203.63347 644.07822
|
|
3960.0000 -210.06998 -202.74613 7.32385 2.30734 -203.54474 631.09531
|
|
3965.0000 -209.08384 -201.97965 7.10419 2.36659 -202.40831 650.54634
|
|
3970.0000 -210.58850 -203.70074 6.88776 2.34643 -202.79508 630.51343
|
|
3975.0000 -210.66334 -203.94192 6.72142 2.28817 -203.91241 598.46907
|
|
3980.0000 -209.86819 -203.34614 6.52205 2.29617 -203.75906 579.92924
|
|
3985.0000 -209.38855 -202.63769 6.75087 2.31350 -203.42661 609.42034
|
|
3990.0000 -210.53588 -204.42665 6.10923 2.34691 -202.78585 633.21351
|
|
3995.0000 -209.63715 -203.35397 6.28318 2.28618 -203.95070 595.84913
|
|
4000.0000 -211.14331 -204.26220 6.88111 2.28697 -203.93557 613.88467
|
|
FREEZING PROCESS: loop number 17 T-loop= 601.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 601.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.59123 3.11830 2.55055
|
|
force_rgl> df(natom) -2.66651 3.57500 -0.35937
|
|
4005.0000 -210.57929 -204.55351 6.02578 2.25126 -204.62046 571.24796
|
|
4010.0000 -210.60846 -205.51644 5.09202 2.28455 -203.98181 591.60387
|
|
4015.0000 -211.58428 -204.93644 6.64784 2.20833 -205.44383 561.83003
|
|
4020.0000 -209.88026 -203.20270 6.67756 2.28811 -203.91355 613.37674
|
|
4025.0000 -211.72914 -205.29407 6.43507 2.24810 -204.68108 577.67429
|
|
4030.0000 -210.45469 -203.87846 6.57623 2.23446 -204.94261 587.59659
|
|
4035.0000 -211.42165 -204.67869 6.74296 2.24664 -204.70900 606.68466
|
|
4040.0000 -212.72692 -205.73651 6.99041 2.20504 -205.50689 594.50392
|
|
4045.0000 -212.15299 -206.20472 5.94828 2.17072 -206.16518 573.12421
|
|
4050.0000 -213.59523 -207.71001 5.88523 2.14382 -206.68107 554.15158
|
|
4055.0000 -212.23575 -206.77630 5.45945 2.11991 -207.13979 549.18043
|
|
4060.0000 -212.57853 -206.19996 6.37857 2.13397 -206.87005 553.25902
|
|
4065.0000 -211.32706 -205.92621 5.40085 2.15345 -206.49646 561.12250
|
|
4070.0000 -211.94306 -205.13160 6.81146 2.22446 -205.13450 591.71773
|
|
4075.0000 -210.23940 -204.04547 6.19393 2.26476 -204.36154 631.35184
|
|
4080.0000 -211.48596 -205.18436 6.30160 2.25129 -204.61985 617.49554
|
|
4085.0000 -211.34441 -204.21143 7.13298 2.24108 -204.81563 621.84752
|
|
4090.0000 -210.59011 -204.51194 6.07817 2.27727 -204.12149 644.16281
|
|
4095.0000 -211.09321 -205.07415 6.01906 2.24579 -204.72535 613.79714
|
|
4100.0000 -211.45598 -204.12563 7.33036 2.25510 -204.54672 600.32365
|
|
4105.0000 -210.22273 -202.72592 7.49681 2.32360 -203.23299 633.92544
|
|
4110.0000 -209.96605 -203.43124 6.53481 2.30454 -203.59851 608.79651
|
|
4115.0000 -209.79933 -203.44969 6.34964 2.30220 -203.64331 610.20076
|
|
4120.0000 -210.01157 -202.93404 7.07754 2.31269 -203.44212 624.18500
|
|
4125.0000 -210.72764 -204.52726 6.20038 2.30251 -203.63747 599.33640
|
|
4130.0000 -211.35388 -204.47597 6.87790 2.22619 -205.10120 550.69029
|
|
4135.0000 -211.12718 -204.14752 6.97967 2.27857 -204.09665 594.69192
|
|
4140.0000 -211.79254 -205.02730 6.76524 2.24773 -204.68818 585.11484
|
|
4145.0000 -211.65395 -205.94769 5.70626 2.19523 -205.69512 558.57410
|
|
4150.0000 -210.73968 -204.83356 5.90612 2.22543 -205.11587 568.93980
|
|
4155.0000 -210.62500 -204.00741 6.61759 2.26638 -204.33046 610.12667
|
|
4160.0000 -211.35447 -204.80656 6.54791 2.23960 -204.84409 594.07203
|
|
4165.0000 -209.86881 -204.31339 5.55542 2.26563 -204.34476 597.45068
|
|
4170.0000 -209.66111 -203.06624 6.59487 2.30220 -203.64342 639.66095
|
|
4175.0000 -210.24261 -202.61321 7.62940 2.32116 -203.27979 627.68126
|
|
4180.0000 -210.75275 -205.05609 5.69666 2.30243 -203.63898 621.67911
|
|
4185.0000 -211.62107 -204.15838 7.46270 2.22764 -205.07352 575.63361
|
|
4190.0000 -211.71392 -205.01235 6.70157 2.26333 -204.38884 600.56686
|
|
4195.0000 -211.19371 -205.68844 5.50528 2.18235 -205.94216 539.03349
|
|
4200.0000 -210.73022 -204.63909 6.09113 2.24915 -204.66088 585.91030
|
|
4205.0000 -211.44923 -204.52767 6.92156 2.25096 -204.62622 599.38471
|
|
4210.0000 -211.12236 -203.91597 7.20640 2.26070 -204.43936 595.11243
|
|
4215.0000 -211.73980 -205.42106 6.31874 2.27005 -204.26005 600.39353
|
|
4220.0000 -209.94702 -203.48737 6.45965 2.26826 -204.29439 578.82247
|
|
4225.0000 -210.69038 -204.47384 6.21654 2.26808 -204.29779 590.92404
|
|
4230.0000 -211.08963 -203.93518 7.15445 2.24393 -204.76108 575.64264
|
|
4235.0000 -209.57698 -202.74587 6.83111 2.32574 -203.19185 632.30352
|
|
4240.0000 -209.67510 -203.55223 6.12287 2.34200 -202.87997 640.95183
|
|
4245.0000 -210.64781 -204.16119 6.48662 2.26368 -204.38223 599.99065
|
|
4250.0000 -210.67293 -204.71237 5.96056 2.22732 -205.07952 608.99392
|
|
FREEZING PROCESS: loop number 18 T-loop= 576.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 576.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.97524 -0.48986 -1.70123
|
|
force_rgl> df(natom) -1.64230 -3.20814 0.33857
|
|
4255.0000 -210.56568 -203.90318 6.66250 2.27456 -204.17356 645.72253
|
|
4260.0000 -211.56045 -205.12978 6.43067 2.25779 -204.49519 615.65549
|
|
4265.0000 -211.58693 -204.58346 7.00347 2.26192 -204.41593 620.99977
|
|
4270.0000 -210.54924 -204.10330 6.44594 2.27221 -204.21851 607.25782
|
|
4275.0000 -211.41219 -205.72364 5.68856 2.23278 -204.97494 547.09399
|
|
4280.0000 -211.98907 -206.47925 5.50981 2.19236 -205.75016 526.65282
|
|
4285.0000 -210.61494 -205.24733 5.36762 2.22043 -205.21176 565.29785
|
|
4290.0000 -211.32057 -205.46887 5.85170 2.22690 -205.08762 562.21643
|
|
4295.0000 -212.14978 -205.77387 6.37591 2.20192 -205.56676 553.21385
|
|
4300.0000 -212.64593 -206.28542 6.36050 2.16116 -206.34863 528.11808
|
|
4305.0000 -212.73188 -206.39510 6.33678 2.15448 -206.47670 527.10425
|
|
4310.0000 -211.84356 -205.51416 6.32940 2.21131 -205.38675 566.53147
|
|
4315.0000 -210.68299 -205.28035 5.40264 2.21610 -205.29487 563.32852
|
|
4320.0000 -211.80936 -205.37551 6.43385 2.19663 -205.66817 531.61249
|
|
4325.0000 -210.56304 -204.58657 5.97647 2.23523 -204.92791 567.77623
|
|
4330.0000 -209.77311 -202.83437 6.93873 2.28482 -203.97678 591.92088
|
|
4335.0000 -211.13476 -205.47279 5.66197 2.24089 -204.81927 556.96008
|
|
4340.0000 -211.57345 -205.52444 6.04900 2.21460 -205.32353 540.46677
|
|
4345.0000 -211.05821 -205.04914 6.00907 2.21997 -205.22053 572.78151
|
|
4350.0000 -212.44840 -205.76897 6.67943 2.19260 -205.74554 548.11997
|
|
4355.0000 -211.63390 -206.13229 5.50161 2.19133 -205.76987 554.40817
|
|
4360.0000 -210.89738 -204.42753 6.46985 2.20955 -205.42043 564.60946
|
|
4365.0000 -209.58605 -204.18684 5.39921 2.27636 -204.13893 584.04858
|
|
4370.0000 -210.28555 -203.54249 6.74305 2.31373 -203.42215 620.65218
|
|
4375.0000 -210.07898 -203.01409 7.06489 2.30227 -203.64198 642.86109
|
|
4380.0000 -211.87991 -206.03823 5.84168 2.26903 -204.27952 617.64065
|
|
4385.0000 -211.79379 -206.12466 5.66913 2.17802 -206.02525 561.92325
|
|
4390.0000 -211.99876 -205.99228 6.00648 2.18020 -205.98341 550.70466
|
|
4395.0000 -211.15326 -204.68690 6.46636 2.18345 -205.92095 557.96321
|
|
4400.0000 -210.89797 -204.61919 6.27878 2.23118 -205.00558 555.35652
|
|
4405.0000 -210.59867 -204.33536 6.26331 2.27213 -204.22012 582.58413
|
|
4410.0000 -209.73619 -203.75096 5.98524 2.26657 -204.32668 581.66397
|
|
4415.0000 -211.47822 -205.90028 5.57794 2.25201 -204.60610 626.74500
|
|
4420.0000 -211.67488 -205.36239 6.31249 2.19639 -205.67275 573.21560
|
|
4425.0000 -211.62595 -204.75373 6.87222 2.23724 -204.88931 595.77228
|
|
4430.0000 -212.30214 -206.88148 5.42066 2.18533 -205.88493 534.32950
|
|
4435.0000 -211.58909 -205.33009 6.25899 2.18117 -205.96473 528.92126
|
|
4440.0000 -211.64084 -206.56729 5.07354 2.15568 -206.45371 529.64499
|
|
4445.0000 -212.30710 -205.33957 6.96753 2.18296 -205.93044 533.12677
|
|
4450.0000 -211.35466 -204.22221 7.13244 2.25325 -204.58223 639.66836
|
|
4455.0000 -211.34797 -205.07670 6.27127 2.24014 -204.83375 633.24981
|
|
4460.0000 -212.07397 -205.80528 6.26868 2.23324 -204.96608 595.92004
|
|
4465.0000 -211.83245 -205.79130 6.04115 2.17752 -206.03482 536.62772
|
|
4470.0000 -211.53585 -204.97209 6.56377 2.18966 -205.80187 558.22998
|
|
4475.0000 -211.48362 -205.65662 5.82700 2.21425 -205.33024 572.14116
|
|
4480.0000 -211.49938 -205.33464 6.16474 2.23498 -204.93275 597.80567
|
|
4485.0000 -211.20215 -204.71768 6.48447 2.24104 -204.81637 579.55751
|
|
4490.0000 -212.15323 -205.57147 6.58176 2.20366 -205.53344 567.01562
|
|
4495.0000 -210.69970 -205.18181 5.51789 2.20111 -205.58225 552.36902
|
|
4500.0000 -212.43276 -206.28260 6.15017 2.15138 -206.53611 506.96849
|
|
FREEZING PROCESS: loop number 19 T-loop= 551.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 551.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.73024 1.10560 -0.32365
|
|
force_rgl> df(natom) -0.14315 -1.66317 0.02690
|
|
4505.0000 -212.01692 -206.20241 5.81451 2.18444 -205.90195 555.94512
|
|
4510.0000 -211.44105 -205.61912 5.82193 2.19914 -205.62001 581.76215
|
|
4515.0000 -211.67990 -204.77643 6.90347 2.19767 -205.64832 569.31521
|
|
4520.0000 -211.65100 -204.71440 6.93660 2.27271 -204.20904 617.02436
|
|
4525.0000 -211.44812 -204.90866 6.53946 2.24064 -204.82414 617.93608
|
|
4530.0000 -211.81137 -204.77804 7.03332 2.26893 -204.28142 603.19705
|
|
4535.0000 -211.28890 -204.90888 6.38003 2.22512 -205.12180 581.27295
|
|
4540.0000 -209.96380 -203.15337 6.81043 2.28279 -204.01571 590.65834
|
|
4545.0000 -209.99106 -204.04620 5.94486 2.28383 -203.99565 572.68340
|
|
4550.0000 -211.55837 -204.97804 6.58033 2.29472 -203.78686 596.69070
|
|
4555.0000 -211.55307 -204.05751 7.49556 2.21994 -205.22110 567.63812
|
|
4560.0000 -209.64980 -202.69244 6.95736 2.28190 -204.03279 602.57845
|
|
4565.0000 -210.15573 -203.55479 6.60094 2.33259 -203.06057 622.83132
|
|
4570.0000 -210.01979 -203.44286 6.57693 2.30776 -203.53676 606.17694
|
|
4575.0000 -210.18105 -205.13221 5.04884 2.30607 -203.56916 583.15295
|
|
4580.0000 -210.52000 -204.77740 5.74260 2.22443 -205.13509 529.64557
|
|
4585.0000 -210.88539 -203.88348 7.00191 2.28309 -204.00983 576.80297
|
|
4590.0000 -211.41052 -205.22558 6.18494 2.22094 -205.20192 547.06730
|
|
4595.0000 -212.29958 -205.57477 6.72482 2.23096 -205.00975 562.06243
|
|
4600.0000 -212.00766 -205.83235 6.17531 2.19928 -205.61747 578.22750
|
|
4605.0000 -211.66496 -205.65589 6.00908 2.18544 -205.88284 571.71499
|
|
4610.0000 -211.35617 -204.95324 6.40293 2.18595 -205.87308 559.89259
|
|
4615.0000 -210.44049 -204.08499 6.35550 2.24975 -204.64928 559.72574
|
|
4620.0000 -210.65433 -204.87886 5.77548 2.24219 -204.79437 573.56432
|
|
4625.0000 -209.89966 -204.62495 5.27471 2.26162 -204.42174 599.04756
|
|
4630.0000 -211.14693 -204.78141 6.36552 2.25777 -204.49563 592.92773
|
|
4635.0000 -211.70956 -205.63804 6.07152 2.21842 -205.25027 564.06034
|
|
4640.0000 -210.67187 -205.01709 5.65478 2.21049 -205.40246 538.91338
|
|
4645.0000 -211.98555 -205.86351 6.12204 2.21238 -205.36608 557.48145
|
|
4650.0000 -211.73922 -205.67386 6.06536 2.18145 -205.95936 540.25096
|
|
4655.0000 -212.00799 -206.22338 5.78461 2.18758 -205.84179 568.56343
|
|
4660.0000 -211.77162 -206.76735 5.00427 2.17399 -206.10251 556.66533
|
|
4665.0000 -212.05670 -206.48033 5.57637 2.18785 -205.83670 564.25361
|
|
4670.0000 -211.97556 -206.29679 5.67878 2.14088 -206.73746 521.96431
|
|
4675.0000 -212.16349 -206.76440 5.39909 2.15450 -206.47620 540.30697
|
|
4680.0000 -211.53439 -206.14998 5.38441 2.15103 -206.54275 525.15069
|
|
4685.0000 -211.54786 -206.27368 5.27418 2.15389 -206.48794 523.34770
|
|
4690.0000 -212.32326 -206.51727 5.80599 2.18299 -205.92992 546.98153
|
|
4695.0000 -212.23174 -206.58520 5.64654 2.15280 -206.50892 529.69666
|
|
4700.0000 -213.15518 -207.54295 5.61223 2.12415 -207.05850 516.14580
|
|
4705.0000 -212.63736 -207.02277 5.61459 2.10264 -207.47104 507.88052
|
|
4710.0000 -212.46858 -205.98190 6.48669 2.15752 -206.41838 528.75596
|
|
4715.0000 -212.15090 -207.13573 5.01517 2.15314 -206.50233 515.80970
|
|
4720.0000 -212.53754 -206.74617 5.79136 2.14112 -206.73291 501.54114
|
|
4725.0000 -212.32801 -207.01117 5.31684 2.14548 -206.64934 504.79846
|
|
4730.0000 -212.14034 -205.84156 6.29878 2.16161 -206.33987 533.25509
|
|
4735.0000 -210.97088 -204.27861 6.69227 2.20310 -205.54417 547.05517
|
|
4740.0000 -211.70921 -205.87176 5.83745 2.20439 -205.51947 541.63379
|
|
4745.0000 -211.29545 -204.84680 6.44865 2.20410 -205.52504 553.37827
|
|
4750.0000 -209.85601 -203.20996 6.64606 2.27371 -204.18977 599.70850
|
|
FREEZING PROCESS: loop number 20 T-loop= 526.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 526.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.38968 -3.44303 4.37334
|
|
force_rgl> df(natom) 2.58019 -1.07385 3.39182
|
|
4755.0000 -212.08678 -206.09850 5.98828 2.24140 -204.80946 578.58482
|
|
4760.0000 -211.74140 -206.39767 5.34372 2.16450 -206.28456 529.01820
|
|
4765.0000 -212.31889 -206.98072 5.33817 2.12270 -207.08616 512.31647
|
|
4770.0000 -211.68004 -205.65006 6.02998 2.15857 -206.39822 538.10915
|
|
4775.0000 -212.71116 -207.46854 5.24262 2.15541 -206.45891 513.46462
|
|
4780.0000 -212.77922 -206.76305 6.01616 2.13454 -206.85919 503.07638
|
|
4785.0000 -211.53675 -205.90832 5.62844 2.16651 -206.24590 522.42821
|
|
4790.0000 -212.29978 -205.88676 6.41303 2.20046 -205.59486 555.27868
|
|
4795.0000 -211.33630 -205.53925 5.79705 2.20340 -205.53840 548.69941
|
|
4800.0000 -211.95077 -205.36516 6.58561 2.18012 -205.98489 530.17699
|
|
4805.0000 -211.32788 -206.33706 4.99082 2.18445 -205.90185 519.02079
|
|
4810.0000 -212.48090 -206.24709 6.23382 2.18250 -205.93921 526.71284
|
|
4815.0000 -211.16165 -206.21950 4.94216 2.16840 -206.20960 513.70701
|
|
4820.0000 -212.63822 -207.37921 5.25900 2.14418 -206.67422 507.46582
|
|
4825.0000 -211.98679 -207.50291 4.48387 2.12454 -207.05098 480.12806
|
|
4830.0000 -211.85353 -206.24864 5.60489 2.16350 -206.30371 504.57216
|
|
4835.0000 -212.35256 -206.53380 5.81876 2.16053 -206.36055 513.24070
|
|
4840.0000 -212.70279 -207.66583 5.03696 2.14208 -206.71452 496.83191
|
|
4845.0000 -212.72994 -208.36573 4.36422 2.06570 -208.17955 439.83201
|
|
4850.0000 -212.98929 -207.33389 5.65540 2.08918 -207.72918 475.32589
|
|
4855.0000 -212.40026 -206.06740 6.33286 2.14842 -206.59293 524.60249
|
|
4860.0000 -213.04994 -206.22945 6.82049 2.17444 -206.09374 567.31390
|
|
4865.0000 -211.94261 -206.29410 5.64851 2.16810 -206.21542 542.56999
|
|
4870.0000 -213.24633 -208.11953 5.12680 2.11454 -207.24273 508.45803
|
|
4875.0000 -213.29491 -208.60610 4.68880 2.05976 -208.29341 498.94049
|
|
4880.0000 -213.90996 -208.90845 5.00151 2.03726 -208.72495 491.58472
|
|
4885.0000 -214.05448 -208.52798 5.52650 2.03282 -208.81021 490.77582
|
|
4890.0000 -212.64433 -206.86852 5.77582 2.08962 -207.72073 524.45088
|
|
4895.0000 -212.93021 -207.23277 5.69743 2.11826 -207.17135 535.40858
|
|
4900.0000 -212.25821 -206.15266 6.10555 2.16024 -206.36616 560.96714
|
|
4905.0000 -211.97483 -205.67857 6.29626 2.18770 -205.83950 581.52119
|
|
4910.0000 -211.91911 -205.72051 6.19860 2.18820 -205.82987 548.68768
|
|
4915.0000 -212.15316 -205.87214 6.28102 2.17916 -206.00335 543.20683
|
|
4920.0000 -211.93045 -206.04664 5.88381 2.18484 -205.89445 553.67996
|
|
4925.0000 -212.39106 -206.24449 6.14657 2.15830 -206.40343 523.36495
|
|
4930.0000 -211.62728 -205.62062 6.00666 2.19686 -205.66379 520.50384
|
|
4935.0000 -211.74562 -206.00580 5.73982 2.20416 -205.52381 536.51923
|
|
4940.0000 -212.83353 -207.23958 5.59395 2.14159 -206.72390 497.93460
|
|
4945.0000 -213.14572 -206.24456 6.90116 2.16502 -206.27458 543.43775
|
|
4950.0000 -211.89517 -205.38529 6.50988 2.16901 -206.19802 522.94036
|
|
4955.0000 -212.30124 -206.20012 6.10112 2.18376 -205.91508 537.25762
|
|
4960.0000 -212.53616 -206.82906 5.70711 2.17214 -206.13792 539.31657
|
|
4965.0000 -211.67273 -206.65886 5.01387 2.11998 -207.13845 488.64407
|
|
4970.0000 -212.62979 -206.49318 6.13661 2.12019 -207.13445 502.93907
|
|
4975.0000 -211.43042 -205.67057 5.75985 2.17767 -206.03191 536.35558
|
|
4980.0000 -212.79255 -206.45535 6.33720 2.17753 -206.03458 561.22487
|
|
4985.0000 -213.04816 -207.33904 5.70912 2.08691 -207.77262 500.83397
|
|
4990.0000 -212.70606 -207.65624 5.04982 2.08098 -207.88642 491.83048
|
|
4995.0000 -212.86797 -207.83321 5.03476 2.11859 -207.16504 519.42456
|
|
5000.0000 -211.20306 -204.74841 6.45465 2.16621 -206.25177 533.72828
|
|
FREEZING PROCESS: loop number 21 T-loop= 501.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 501.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.58717 0.41653 2.82385
|
|
force_rgl> df(natom) -0.26473 -0.19404 -0.87738
|
|
5005.0000 -210.11616 -205.04011 5.07605 2.23450 -204.94181 584.25139
|
|
5010.0000 -210.83856 -205.24681 5.59175 2.21849 -205.24894 558.17019
|
|
5015.0000 -212.57041 -206.83238 5.73803 2.18439 -205.90299 558.14612
|
|
5020.0000 -212.07808 -206.97341 5.10467 2.13219 -206.90429 518.87757
|
|
5025.0000 -212.05876 -206.90505 5.15371 2.14393 -206.67898 514.29151
|
|
5030.0000 -212.07465 -207.00678 5.06787 2.11797 -207.17698 504.97897
|
|
5035.0000 -213.10337 -208.70945 4.39392 2.07623 -207.97749 480.84944
|
|
5040.0000 -213.03653 -207.48985 5.54668 2.05392 -208.40535 460.86401
|
|
5045.0000 -213.67137 -208.19568 5.47568 2.08895 -207.73354 492.82748
|
|
5050.0000 -213.19490 -206.96199 6.23291 2.11444 -207.24465 528.28117
|
|
5055.0000 -214.33428 -208.48941 5.84487 2.08675 -207.77572 527.42766
|
|
5060.0000 -213.68862 -209.28498 4.40363 2.04760 -208.52662 474.76207
|
|
5065.0000 -213.46660 -207.33416 6.13244 2.04705 -208.53713 474.65345
|
|
5070.0000 -212.67256 -207.02151 5.65106 2.12861 -206.97289 531.72124
|
|
5075.0000 -212.30988 -206.94864 5.36124 2.13223 -206.90346 550.84459
|
|
5080.0000 -213.45240 -208.15653 5.29587 2.11557 -207.22297 535.31035
|
|
5085.0000 -212.76178 -207.73910 5.02269 2.06179 -208.25439 480.04160
|
|
5090.0000 -212.50741 -207.63183 4.87558 2.10069 -207.50842 513.89340
|
|
5095.0000 -212.86977 -207.76177 5.10800 2.09201 -207.67493 491.34451
|
|
5100.0000 -212.63759 -206.90515 5.73243 2.13768 -206.79882 516.01735
|
|
5105.0000 -213.12254 -207.78420 5.33834 2.08556 -207.79865 494.70322
|
|
5110.0000 -214.12896 -208.98587 5.14309 2.03867 -208.69792 490.71180
|
|
5115.0000 -214.57045 -209.30068 5.26977 2.02019 -209.05240 473.86126
|
|
5120.0000 -214.49509 -209.51063 4.98446 1.99431 -209.54878 457.53806
|
|
5125.0000 -213.04674 -208.74254 4.30420 2.02044 -209.04768 474.14588
|
|
5130.0000 -214.66662 -208.75779 5.90883 2.07278 -208.04371 510.39402
|
|
5135.0000 -214.67151 -209.02142 5.65009 2.03704 -208.72925 487.42539
|
|
5140.0000 -212.75412 -207.17363 5.58049 2.06297 -208.23194 498.10672
|
|
5145.0000 -213.45477 -207.51808 5.93669 2.11184 -207.29445 539.46983
|
|
5150.0000 -213.32488 -207.89342 5.43145 2.06208 -208.24891 500.26244
|
|
5155.0000 -212.73109 -207.31215 5.41894 2.08781 -207.75543 503.79640
|
|
5160.0000 -212.51720 -207.75427 4.76292 2.10804 -207.36746 519.74821
|
|
5165.0000 -213.46989 -207.06456 6.40533 2.09764 -207.56685 505.21939
|
|
5170.0000 -212.82714 -207.91194 4.91520 2.08734 -207.76448 483.10322
|
|
5175.0000 -213.67582 -208.10386 5.57196 2.07422 -208.01599 482.92437
|
|
5180.0000 -213.12059 -207.32063 5.79996 2.07694 -207.96391 503.19723
|
|
5185.0000 -214.10100 -208.85472 5.24628 2.05993 -208.29008 490.09123
|
|
5190.0000 -213.52039 -207.96592 5.55447 2.07844 -207.93510 503.99804
|
|
5195.0000 -213.36024 -208.00198 5.35826 2.07616 -207.97889 486.84469
|
|
5200.0000 -213.03834 -207.77205 5.26629 2.10499 -207.42590 488.97623
|
|
5205.0000 -213.76911 -208.49663 5.27247 2.09892 -207.54228 502.02124
|
|
5210.0000 -213.75479 -208.47449 5.28030 2.04691 -208.53994 475.18739
|
|
5215.0000 -213.26397 -208.35845 4.90551 2.05720 -208.34244 474.79694
|
|
5220.0000 -213.68362 -208.53645 5.14717 2.07573 -207.98709 482.63395
|
|
5225.0000 -213.54065 -208.33076 5.20989 2.07229 -208.05317 482.14196
|
|
5230.0000 -214.33131 -208.40782 5.92349 2.05827 -208.32207 473.19913
|
|
5235.0000 -212.18473 -207.67971 4.50502 2.12882 -206.96876 539.80367
|
|
5240.0000 -213.07224 -208.36021 4.71203 2.09743 -207.57099 510.21334
|
|
5245.0000 -213.44754 -207.65529 5.79225 2.07354 -208.02913 494.52624
|
|
5250.0000 -213.26942 -207.82693 5.44249 2.08111 -207.88388 494.67635
|
|
FREEZING PROCESS: loop number 22 T-loop= 476.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 476.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.24703 0.05184 -0.65504
|
|
force_rgl> df(natom) -3.38892 -2.42951 0.67668
|
|
5255.0000 -214.04412 -208.67018 5.37394 2.08322 -207.84351 485.50327
|
|
5260.0000 -213.76291 -207.92571 5.83720 2.04760 -208.52673 461.43913
|
|
5265.0000 -213.99674 -208.93983 5.05690 2.06181 -208.25402 489.46803
|
|
5270.0000 -213.81584 -208.75223 5.06361 2.04069 -208.65916 484.72723
|
|
5275.0000 -213.93861 -209.25823 4.68038 2.02846 -208.89371 463.40239
|
|
5280.0000 -214.65533 -209.40202 5.25331 1.99519 -209.53192 441.69721
|
|
5285.0000 -213.90208 -209.19300 4.70908 2.01855 -209.08388 470.17170
|
|
5290.0000 -214.70506 -209.99303 4.71203 2.00220 -209.39742 460.99610
|
|
5295.0000 -213.70293 -208.83471 4.86822 2.00061 -209.42796 458.05089
|
|
5300.0000 -214.86333 -209.89262 4.97070 1.97648 -209.89070 441.78718
|
|
5305.0000 -214.88051 -209.81332 5.06719 1.98322 -209.76156 447.27815
|
|
5310.0000 -213.75555 -208.86117 4.89438 1.97941 -209.83448 440.86932
|
|
5315.0000 -213.43553 -208.60955 4.82598 2.01738 -209.10618 472.13034
|
|
5320.0000 -214.24052 -209.44842 4.79210 2.02551 -208.95040 474.65657
|
|
5325.0000 -214.04723 -209.15349 4.89373 2.03191 -208.82753 482.01872
|
|
5330.0000 -214.23508 -209.62150 4.61358 1.99160 -209.60065 455.35743
|
|
5335.0000 -214.82947 -210.27124 4.55823 2.00512 -209.34142 465.11777
|
|
5340.0000 -214.91230 -210.05388 4.85842 1.96086 -210.19026 430.08078
|
|
5345.0000 -214.30578 -208.76054 5.54524 1.99947 -209.44984 458.84649
|
|
5350.0000 -214.15712 -209.23742 4.91970 2.00947 -209.25792 465.47012
|
|
5355.0000 -213.76927 -208.44364 5.32562 2.02943 -208.87521 481.30312
|
|
5360.0000 -215.15717 -210.22150 4.93567 2.00992 -209.24934 466.56692
|
|
5365.0000 -214.25710 -209.11967 5.13742 2.00255 -209.39071 461.47947
|
|
5370.0000 -213.62410 -208.48819 5.13591 2.03426 -208.78259 475.88914
|
|
5375.0000 -214.10483 -208.92411 5.18072 2.04620 -208.55342 472.78798
|
|
5380.0000 -214.43746 -209.26888 5.16858 2.04571 -208.56286 474.88248
|
|
5385.0000 -213.51499 -208.74933 4.76566 2.04100 -208.65332 467.32374
|
|
5390.0000 -213.72735 -208.43154 5.29581 2.05070 -208.46716 462.83427
|
|
5395.0000 -212.80663 -207.50488 5.30175 2.05595 -208.36641 462.15089
|
|
5400.0000 -212.70556 -207.18610 5.51946 2.11088 -207.31301 510.62721
|
|
5405.0000 -213.35176 -208.36293 4.98883 2.07599 -207.98210 490.56954
|
|
5410.0000 -214.00666 -208.65082 5.35584 2.02531 -208.95418 457.45326
|
|
5415.0000 -214.13440 -208.91226 5.22213 2.02521 -208.95618 466.60898
|
|
5420.0000 -213.18631 -208.57297 4.61334 2.02773 -208.90771 450.94693
|
|
5425.0000 -213.16167 -207.62848 5.53319 2.06542 -208.18478 477.66213
|
|
5430.0000 -214.36905 -208.62944 5.73961 2.06136 -208.26279 475.12455
|
|
5435.0000 -213.41234 -207.78912 5.62322 2.08224 -207.86220 492.87830
|
|
5440.0000 -213.85230 -208.72724 5.12507 2.03637 -208.74200 465.09440
|
|
5445.0000 -214.35989 -209.83478 4.52510 2.03447 -208.77847 458.36588
|
|
5450.0000 -213.97940 -209.05583 4.92357 2.01737 -209.10649 441.40470
|
|
5455.0000 -213.62240 -208.80029 4.82211 2.05539 -208.37724 466.16543
|
|
5460.0000 -212.81228 -208.68579 4.12649 2.02703 -208.92111 448.73152
|
|
5465.0000 -212.74061 -207.65479 5.08582 2.05270 -208.42877 461.11726
|
|
5470.0000 -212.54543 -206.76805 5.77738 2.10064 -207.50935 499.19000
|
|
5475.0000 -212.07755 -206.76835 5.30920 2.14229 -206.71053 532.92934
|
|
5480.0000 -212.89729 -207.70295 5.19433 2.10429 -207.43930 485.99692
|
|
5485.0000 -213.08610 -207.78818 5.29792 2.10283 -207.46729 490.07446
|
|
5490.0000 -213.28310 -207.85195 5.43115 2.05574 -208.37047 456.06782
|
|
5495.0000 -212.07694 -207.16850 4.90844 2.09248 -207.66585 487.33280
|
|
5500.0000 -212.35021 -206.26536 6.08485 2.12698 -207.00415 509.42002
|
|
FREEZING PROCESS: loop number 23 T-loop= 451.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 451.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.61609 1.17224 -0.88511
|
|
force_rgl> df(natom) -0.57570 -2.66855 0.43076
|
|
5505.0000 -212.73866 -208.16724 4.57142 2.10958 -207.33777 481.10744
|
|
5510.0000 -213.30290 -208.49843 4.80447 2.05052 -208.47067 441.40027
|
|
5515.0000 -213.27363 -208.28915 4.98448 2.05083 -208.46462 469.50420
|
|
5520.0000 -214.19600 -209.49003 4.70597 2.00223 -209.39676 461.61783
|
|
5525.0000 -213.48818 -208.70729 4.78089 2.03845 -208.70212 491.09019
|
|
5530.0000 -213.79173 -209.21933 4.57240 2.00524 -209.33912 454.87660
|
|
5535.0000 -214.10888 -209.21472 4.89415 2.00077 -209.42487 451.08658
|
|
5540.0000 -214.58299 -210.24693 4.33606 2.00018 -209.43626 450.83722
|
|
5545.0000 -214.69367 -210.02013 4.67354 1.95604 -210.28270 413.66418
|
|
5550.0000 -213.73733 -208.76347 4.97386 2.02044 -209.04759 464.16770
|
|
5555.0000 -213.44128 -208.47008 4.97120 2.04597 -208.55800 484.71050
|
|
5560.0000 -214.72698 -208.84640 5.88057 2.05611 -208.36345 493.85006
|
|
5565.0000 -214.09994 -209.94088 4.15906 2.00278 -209.38632 447.61085
|
|
5570.0000 -214.77448 -209.76915 5.00534 1.99022 -209.62712 446.70803
|
|
5575.0000 -214.14230 -209.07463 5.06767 2.01811 -209.09230 456.15458
|
|
5580.0000 -213.80822 -207.97237 5.83585 2.03271 -208.81218 459.50808
|
|
5585.0000 -213.20300 -208.38148 4.82152 2.05882 -208.31140 493.65166
|
|
5590.0000 -214.68957 -208.74428 5.94529 2.02983 -208.86756 467.25945
|
|
5595.0000 -213.10429 -208.11810 4.98619 2.04326 -208.60980 481.42307
|
|
5600.0000 -213.77282 -209.39912 4.37370 2.04267 -208.62112 473.50078
|
|
5605.0000 -214.04097 -209.43612 4.60486 1.98438 -209.73927 433.35987
|
|
5610.0000 -214.01366 -209.05514 4.95852 2.04029 -208.66678 486.40068
|
|
5615.0000 -214.18277 -210.08876 4.09401 1.96540 -210.10330 428.96256
|
|
5620.0000 -214.55413 -209.65990 4.89423 1.99329 -209.56838 438.92420
|
|
5625.0000 -213.83961 -208.74499 5.09462 2.00824 -209.28167 449.72180
|
|
5630.0000 -212.43993 -207.61073 4.82920 2.07803 -207.94291 496.94930
|
|
5635.0000 -213.89030 -208.42214 5.46816 2.06937 -208.10917 488.20420
|
|
5640.0000 -213.72954 -208.12784 5.60170 2.05506 -208.38356 471.27127
|
|
5645.0000 -214.08483 -209.04424 5.04059 2.04813 -208.51654 472.34681
|
|
5650.0000 -213.19584 -208.50700 4.68885 2.03566 -208.75558 463.53963
|
|
5655.0000 -213.45692 -209.15995 4.29697 2.03969 -208.67834 463.17637
|
|
5660.0000 -213.26484 -208.54561 4.71923 2.05556 -208.37405 470.87457
|
|
5665.0000 -214.53288 -209.56125 4.97163 2.01922 -209.07093 468.53824
|
|
5670.0000 -214.09062 -209.03898 5.05164 2.02266 -209.00491 475.21759
|
|
5675.0000 -214.78717 -210.50058 4.28659 1.99688 -209.49939 453.57321
|
|
5680.0000 -215.44931 -211.01847 4.43083 1.93708 -210.64642 413.73761
|
|
5685.0000 -215.03921 -210.27476 4.76445 1.92283 -210.91977 400.88858
|
|
5690.0000 -213.46918 -208.96462 4.50456 1.99883 -209.46206 462.04766
|
|
5695.0000 -213.16722 -207.79621 5.37101 2.06490 -208.19489 499.21523
|
|
5700.0000 -212.83330 -209.10823 3.72508 2.05602 -208.36506 459.82297
|
|
5705.0000 -213.23145 -208.57387 4.65759 2.05897 -208.30859 462.62314
|
|
5710.0000 -213.44827 -208.45137 4.99689 2.06412 -208.20984 487.35067
|
|
5715.0000 -213.55492 -209.03632 4.51860 2.01862 -209.08250 453.03928
|
|
5720.0000 -214.55232 -209.98840 4.56392 2.01546 -209.14318 461.05864
|
|
5725.0000 -214.49106 -209.72910 4.76195 1.97473 -209.92437 429.37539
|
|
5730.0000 -213.63460 -209.11586 4.51874 2.02472 -208.96558 469.93216
|
|
5735.0000 -214.07259 -209.24759 4.82500 2.04836 -208.51207 482.74275
|
|
5740.0000 -214.98009 -210.15968 4.82041 1.97113 -209.99342 430.65983
|
|
5745.0000 -214.17852 -209.91177 4.26675 1.96274 -210.15426 422.19062
|
|
5750.0000 -214.34829 -209.82056 4.52773 1.98318 -209.76223 441.85340
|
|
FREEZING PROCESS: loop number 24 T-loop= 426.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 426.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.25006 -1.81975 0.70088
|
|
force_rgl> df(natom) 0.63693 0.69045 0.06185
|
|
5755.0000 -214.08307 -209.42072 4.66235 1.99486 -209.53822 444.28952
|
|
5760.0000 -214.98140 -210.38748 4.59392 1.97041 -210.00719 412.78304
|
|
5765.0000 -214.59166 -210.54476 4.04690 1.95624 -210.27900 413.09060
|
|
5770.0000 -214.25325 -210.41296 3.84029 1.96019 -210.20326 413.70702
|
|
5775.0000 -214.79037 -210.30825 4.48211 1.94711 -210.45409 397.09255
|
|
5780.0000 -214.67204 -210.10976 4.56229 1.96283 -210.15260 415.45896
|
|
5785.0000 -214.13344 -210.16993 3.96351 1.96926 -210.02915 429.81143
|
|
5790.0000 -214.51633 -209.40725 5.10908 1.97815 -209.85874 421.34431
|
|
5795.0000 -213.98861 -209.27743 4.71118 1.99427 -209.54943 438.83855
|
|
5800.0000 -214.74688 -209.74214 5.00474 1.97441 -209.93041 417.42636
|
|
5805.0000 -214.12556 -209.82789 4.29767 2.00345 -209.37347 416.79093
|
|
5810.0000 -213.97130 -210.17640 3.79490 1.96640 -210.08400 391.16785
|
|
5815.0000 -214.38057 -209.14250 5.23806 2.01300 -209.19025 448.01517
|
|
5820.0000 -214.40251 -209.93035 4.47216 1.97201 -209.97653 415.62487
|
|
5825.0000 -214.74411 -209.98313 4.76097 1.95144 -210.37100 412.09195
|
|
5830.0000 -214.69786 -210.24013 4.45773 1.97209 -209.97487 428.36879
|
|
5835.0000 -214.62398 -210.26868 4.35530 1.96080 -210.19144 420.38512
|
|
5840.0000 -214.67981 -210.09912 4.58070 1.96732 -210.06641 426.42222
|
|
5845.0000 -214.27371 -210.09859 4.17512 1.95319 -210.33743 412.84615
|
|
5850.0000 -214.87168 -210.14057 4.73111 1.96066 -210.19409 425.55051
|
|
5855.0000 -214.89471 -210.26913 4.62558 1.97638 -209.89265 427.00508
|
|
5860.0000 -214.33145 -209.10584 5.22561 1.98542 -209.71923 433.88964
|
|
5865.0000 -214.51736 -210.68007 3.83729 1.99229 -209.58741 431.28772
|
|
5870.0000 -214.71766 -210.01571 4.70195 1.95734 -210.25791 405.16155
|
|
5875.0000 -214.11971 -210.02167 4.09804 1.99927 -209.45361 437.22210
|
|
5880.0000 -213.98611 -209.32077 4.66534 1.97630 -209.89425 419.29507
|
|
5885.0000 -214.68602 -210.58977 4.09625 1.96494 -210.11200 419.41562
|
|
5890.0000 -214.65299 -209.57479 5.07820 1.95092 -210.38107 410.27067
|
|
5895.0000 -214.46237 -210.36759 4.09477 1.97195 -209.97769 422.51894
|
|
5900.0000 -215.01301 -210.71718 4.29582 1.93292 -210.72622 386.84351
|
|
5905.0000 -215.87742 -210.90334 4.97408 1.92267 -210.92284 396.35679
|
|
5910.0000 -214.51471 -209.83299 4.68173 1.95463 -210.30988 418.97407
|
|
5915.0000 -215.62700 -210.65441 4.97259 1.94925 -210.41302 403.81049
|
|
5920.0000 -214.73233 -210.46599 4.26634 1.95035 -210.39193 409.81013
|
|
5925.0000 -214.88769 -210.04507 4.84262 1.94378 -210.51793 409.78547
|
|
5930.0000 -214.78595 -209.64479 5.14116 1.96899 -210.03439 432.02316
|
|
5935.0000 -214.44400 -210.09983 4.34417 1.96919 -210.03062 419.67620
|
|
5940.0000 -214.92999 -210.39523 4.53476 1.95606 -210.28249 412.37099
|
|
5945.0000 -214.48433 -210.38861 4.09572 1.93942 -210.60148 392.10301
|
|
5950.0000 -214.81606 -210.73226 4.08380 1.93448 -210.69628 391.96717
|
|
5955.0000 -214.66176 -209.96215 4.69961 1.93428 -210.70015 391.89557
|
|
5960.0000 -215.01843 -209.91899 5.09944 1.97121 -209.99189 421.39508
|
|
5965.0000 -215.00554 -209.81217 5.19337 1.97628 -209.89467 428.47401
|
|
5970.0000 -214.54213 -209.78111 4.76101 1.98561 -209.71572 443.77504
|
|
5975.0000 -213.69656 -209.18571 4.51085 1.98735 -209.68233 440.79300
|
|
5980.0000 -215.08752 -210.32102 4.76650 1.98224 -209.78022 437.55290
|
|
5985.0000 -215.31775 -210.64289 4.67486 1.95368 -210.32796 408.91163
|
|
5990.0000 -214.71831 -210.17902 4.53929 1.96004 -210.20603 418.48585
|
|
5995.0000 -214.25936 -209.43777 4.82160 2.00159 -209.40913 452.70343
|
|
6000.0000 -214.32365 -209.52532 4.79833 1.98470 -209.73317 436.33456
|
|
FREEZING PROCESS: loop number 25 T-loop= 401.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 401.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.12708 -2.53310 0.45593
|
|
force_rgl> df(natom) -0.16408 -0.39200 -2.56868
|
|
6005.0000 -215.17084 -211.58604 3.58480 1.93102 -210.76264 394.77464
|
|
6010.0000 -214.72189 -210.58173 4.14016 1.91558 -211.05877 387.75858
|
|
6015.0000 -214.70303 -210.44432 4.25870 1.96792 -210.05495 424.53420
|
|
6020.0000 -214.66025 -210.26721 4.39304 1.96718 -210.06916 414.29652
|
|
6025.0000 -215.12576 -210.81121 4.31455 1.92184 -210.93867 387.52993
|
|
6030.0000 -215.01399 -210.54304 4.47095 1.94225 -210.54718 404.72917
|
|
6035.0000 -214.43199 -209.50809 4.92390 1.97553 -209.90890 418.68281
|
|
6040.0000 -214.67672 -210.27172 4.40500 1.97700 -209.88078 419.57123
|
|
6045.0000 -214.82359 -210.53195 4.29164 1.95656 -210.27288 406.01065
|
|
6050.0000 -215.42944 -211.12431 4.30513 1.92593 -210.86039 386.26374
|
|
6055.0000 -214.96916 -210.38289 4.58628 1.96443 -210.12188 416.93499
|
|
6060.0000 -214.36001 -209.49815 4.86186 1.99312 -209.57164 435.31100
|
|
6065.0000 -214.68449 -209.78032 4.90417 1.98610 -209.70622 437.45348
|
|
6070.0000 -215.05191 -211.54274 3.50918 1.94991 -210.40034 405.28467
|
|
6075.0000 -214.59974 -210.84551 3.75424 1.89250 -211.50148 361.57450
|
|
6080.0000 -214.57238 -210.26950 4.30288 1.95505 -210.30177 414.38285
|
|
6085.0000 -214.14410 -209.49675 4.64735 1.97665 -209.88751 421.89612
|
|
6090.0000 -214.49287 -209.50510 4.98777 1.99106 -209.61114 424.47447
|
|
6095.0000 -214.71226 -210.92132 3.79094 1.96826 -210.04836 414.31370
|
|
6100.0000 -215.06534 -210.88658 4.17876 1.92817 -210.81742 383.03398
|
|
6105.0000 -214.02209 -210.09050 3.93159 1.95050 -210.38903 386.44918
|
|
6110.0000 -214.27662 -209.77805 4.49857 1.99865 -209.46557 420.51937
|
|
6115.0000 -215.06835 -210.19748 4.87087 1.97422 -209.93400 414.47276
|
|
6120.0000 -214.48597 -210.26545 4.22052 1.93374 -210.71042 383.30601
|
|
6125.0000 -214.51851 -209.96320 4.55531 1.99638 -209.50906 444.23236
|
|
6130.0000 -215.37658 -210.75756 4.61902 1.97808 -209.86005 433.58457
|
|
6135.0000 -215.08899 -210.81045 4.27854 1.91971 -210.97958 389.21535
|
|
6140.0000 -213.88768 -209.49145 4.39623 1.95579 -210.28761 419.49766
|
|
6145.0000 -214.26830 -209.41835 4.84994 1.99384 -209.55769 449.59314
|
|
6150.0000 -214.66835 -210.45433 4.21403 1.97131 -209.98986 415.44953
|
|
6155.0000 -215.34789 -211.21277 4.13512 1.93031 -210.77635 389.69758
|
|
6160.0000 -215.87527 -211.61482 4.26044 1.90775 -211.20904 378.62251
|
|
6165.0000 -214.13647 -210.40594 3.73053 1.92811 -210.81849 395.61260
|
|
6170.0000 -214.64842 -210.08315 4.56528 1.96656 -210.08097 421.31202
|
|
6175.0000 -215.42174 -210.46999 4.95175 1.97495 -209.92007 431.40653
|
|
6180.0000 -215.48101 -211.54441 3.93660 1.90237 -211.31227 371.99076
|
|
6185.0000 -215.49184 -211.25703 4.23481 1.88359 -211.67244 365.04281
|
|
6190.0000 -215.67006 -210.80355 4.86651 1.90527 -211.25662 383.86834
|
|
6195.0000 -214.78214 -210.18160 4.60054 1.97753 -209.87058 441.09836
|
|
6200.0000 -215.05423 -210.67331 4.38093 1.93810 -210.62682 405.87875
|
|
6205.0000 -214.90825 -211.01114 3.89711 1.92079 -210.95883 393.80726
|
|
6210.0000 -214.52830 -210.21243 4.31588 1.92082 -210.95837 391.80880
|
|
6215.0000 -214.96621 -211.05233 3.91389 1.92662 -210.84701 400.59249
|
|
6220.0000 -214.91810 -210.33800 4.58010 1.92440 -210.88966 403.33635
|
|
6225.0000 -215.27936 -211.03937 4.24000 1.93651 -210.65733 405.51289
|
|
6230.0000 -214.82062 -209.65846 5.16216 1.92282 -210.91991 394.86059
|
|
6235.0000 -215.23229 -211.15878 4.07351 1.95617 -210.28034 416.63922
|
|
6240.0000 -215.10723 -211.33027 3.77695 1.90384 -211.28395 383.52426
|
|
6245.0000 -214.99742 -210.69201 4.30540 1.94737 -210.44904 414.45599
|
|
6250.0000 -214.62771 -210.52899 4.09872 1.92584 -210.86205 405.37376
|
|
FREEZING PROCESS: loop number 26 T-loop= 376.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 376.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.33640 -0.53579 -1.10338
|
|
force_rgl> df(natom) -1.64709 -0.15644 -1.88948
|
|
6255.0000 -215.70192 -211.11708 4.58484 1.92777 -210.82497 404.70996
|
|
6260.0000 -215.74526 -211.91610 3.82916 1.88402 -211.66412 369.05129
|
|
6265.0000 -215.37984 -211.49294 3.88690 1.88840 -211.58013 373.78489
|
|
6270.0000 -215.32154 -211.88946 3.43207 1.89316 -211.48893 381.00181
|
|
6275.0000 -216.42372 -212.32562 4.09811 1.86392 -212.04962 348.98748
|
|
6280.0000 -215.68979 -211.58771 4.10208 1.85803 -212.16267 351.06027
|
|
6285.0000 -215.37252 -212.15861 3.21391 1.87103 -211.91327 359.29560
|
|
6290.0000 -216.03156 -212.27066 3.76090 1.85740 -212.17467 349.78475
|
|
6295.0000 -215.32616 -210.68885 4.63731 1.92005 -210.97316 401.37324
|
|
6300.0000 -215.15159 -211.09181 4.05979 1.91555 -211.05942 393.90122
|
|
6305.0000 -215.92750 -212.03227 3.89523 1.89534 -211.44701 380.16221
|
|
6310.0000 -215.16603 -210.76919 4.39684 1.90724 -211.21870 388.40006
|
|
6315.0000 -215.06888 -210.77320 4.29569 1.92934 -210.79481 401.39903
|
|
6320.0000 -215.88312 -212.06877 3.81434 1.90164 -211.32625 382.81354
|
|
6325.0000 -214.81247 -210.80580 4.00667 1.90415 -211.27797 380.60539
|
|
6330.0000 -215.26904 -210.65774 4.61131 1.90573 -211.24769 388.27049
|
|
6335.0000 -215.36862 -211.55400 3.81462 1.91789 -211.01447 396.53689
|
|
6340.0000 -215.51959 -211.47932 4.04027 1.88707 -211.60563 368.20224
|
|
6345.0000 -215.10997 -211.22116 3.88882 1.90575 -211.24745 388.01915
|
|
6350.0000 -215.74142 -212.13675 3.60467 1.89513 -211.45110 373.21469
|
|
6355.0000 -215.89207 -212.12564 3.76643 1.87222 -211.89046 359.51665
|
|
6360.0000 -215.99005 -212.16274 3.82731 1.86396 -212.04893 354.64265
|
|
6365.0000 -215.96654 -211.99462 3.97192 1.86846 -211.96267 354.12104
|
|
6370.0000 -215.81969 -211.61456 4.20513 1.86529 -212.02344 354.01616
|
|
6375.0000 -215.51032 -211.64480 3.86552 1.89316 -211.48877 375.82589
|
|
6380.0000 -215.65700 -210.97661 4.68039 1.91097 -211.14724 385.69346
|
|
6385.0000 -215.19228 -211.15233 4.03995 1.93318 -210.72131 406.12001
|
|
6390.0000 -215.55523 -211.76812 3.78711 1.86658 -211.99857 354.19008
|
|
6395.0000 -215.89476 -211.28225 4.61251 1.88997 -211.54996 374.62333
|
|
6400.0000 -216.28015 -211.99529 4.28485 1.90002 -211.35717 384.50204
|
|
6405.0000 -215.76828 -211.84552 3.92276 1.86105 -212.10477 361.34229
|
|
6410.0000 -215.83999 -212.32202 3.51798 1.85370 -212.24567 354.08961
|
|
6415.0000 -216.24575 -212.06256 4.18319 1.86517 -212.02578 365.50671
|
|
6420.0000 -215.53153 -211.23779 4.29375 1.89699 -211.41535 388.59136
|
|
6425.0000 -215.16385 -211.21173 3.95211 1.90991 -211.16759 387.59555
|
|
6430.0000 -215.42368 -210.96769 4.45599 1.90793 -211.20558 377.35061
|
|
6435.0000 -214.82553 -211.15614 3.66939 1.91675 -211.03641 372.64708
|
|
6440.0000 -215.10024 -210.69899 4.40125 1.92326 -210.91153 396.25528
|
|
6445.0000 -215.11712 -211.37115 3.74596 1.91881 -210.99680 398.95243
|
|
6450.0000 -215.41671 -211.26018 4.15652 1.91161 -211.13499 394.13814
|
|
6455.0000 -215.34160 -210.81593 4.52567 1.89753 -211.40497 385.80486
|
|
6460.0000 -215.98362 -211.62418 4.35944 1.87632 -211.81189 357.19420
|
|
6465.0000 -215.73645 -211.69579 4.04067 1.91460 -211.07768 390.62350
|
|
6470.0000 -215.54323 -211.19724 4.34599 1.91271 -211.11391 397.19635
|
|
6475.0000 -215.30873 -211.37450 3.93423 1.90937 -211.17787 391.49778
|
|
6480.0000 -214.80611 -211.22416 3.58195 1.91401 -211.08900 393.14964
|
|
6485.0000 -215.23591 -211.03159 4.20432 1.92878 -210.80554 402.73990
|
|
6490.0000 -214.71788 -210.30824 4.40964 1.92664 -210.84665 399.57597
|
|
6495.0000 -214.78193 -211.16023 3.62170 1.93449 -210.69616 407.67770
|
|
6500.0000 -215.71952 -211.22946 4.49006 1.89843 -211.38783 380.27906
|
|
FREEZING PROCESS: loop number 27 T-loop= 351.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 351.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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|
force_rgl> df(1) -0.52055 -1.21886 1.04622
|
|
force_rgl> df(natom) 0.60931 0.82618 -0.21555
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|
6505.0000 -215.41701 -211.32238 4.09463 1.87709 -211.79705 366.70507
|
|
6510.0000 -215.48893 -211.04161 4.44732 1.90003 -211.35716 380.64872
|
|
6515.0000 -215.94419 -212.08774 3.85645 1.89013 -211.54697 375.08013
|
|
6520.0000 -215.17612 -210.95707 4.21905 1.91264 -211.11518 395.70995
|
|
6525.0000 -215.55272 -212.03244 3.52028 1.89642 -211.42626 378.04512
|
|
6530.0000 -215.59405 -211.59030 4.00375 1.88879 -211.57271 376.31091
|
|
6535.0000 -216.20808 -212.60293 3.60515 1.86090 -212.10760 352.88438
|
|
6540.0000 -215.87146 -211.94721 3.92425 1.83228 -212.65650 332.75172
|
|
6545.0000 -216.32869 -212.42933 3.89936 1.84285 -212.45372 337.33974
|
|
6550.0000 -216.15825 -212.41029 3.74796 1.84537 -212.40544 339.07382
|
|
6555.0000 -215.93085 -211.79602 4.13483 1.84320 -212.44705 339.18108
|
|
6560.0000 -216.23811 -212.31599 3.92212 1.86789 -211.97354 358.31791
|
|
6565.0000 -215.87358 -212.30760 3.56597 1.85728 -212.17705 347.08435
|
|
6570.0000 -215.54286 -211.24763 4.29523 1.86112 -212.10329 355.37579
|
|
6575.0000 -216.16142 -212.18671 3.97471 1.89284 -211.49496 375.79179
|
|
6580.0000 -215.69512 -212.03434 3.66078 1.85570 -212.20731 348.19588
|
|
6585.0000 -215.71347 -212.13823 3.57524 1.86739 -211.98319 358.69385
|
|
6590.0000 -216.01184 -211.85714 4.15470 1.89057 -211.53857 379.50046
|
|
6595.0000 -215.69011 -211.25259 4.43752 1.88368 -211.67057 371.52945
|
|
6600.0000 -215.99644 -212.07960 3.91684 1.87563 -211.82515 364.96631
|
|
6605.0000 -215.93136 -212.26219 3.66917 1.85507 -212.21933 349.90975
|
|
6610.0000 -216.06990 -212.64330 3.42660 1.83494 -212.60557 329.90383
|
|
6615.0000 -215.69695 -212.00105 3.69591 1.84666 -212.38074 345.72764
|
|
6620.0000 -215.57528 -211.56438 4.01089 1.87200 -211.89466 360.47092
|
|
6625.0000 -216.04335 -212.98168 3.06168 1.83622 -212.58103 332.78261
|
|
6630.0000 -215.92058 -212.50197 3.41861 1.82645 -212.76829 324.12344
|
|
6635.0000 -216.04964 -211.77185 4.27779 1.86557 -212.01806 358.06591
|
|
6640.0000 -215.81267 -212.22791 3.58476 1.86870 -211.95799 360.94804
|
|
6645.0000 -216.43284 -212.78625 3.64660 1.84153 -212.47915 340.25099
|
|
6650.0000 -216.03659 -212.17317 3.86342 1.82789 -212.74072 324.88971
|
|
6655.0000 -215.67165 -212.04360 3.62806 1.86005 -212.12398 348.44299
|
|
6660.0000 -215.95405 -211.98209 3.97196 1.85710 -212.18046 341.36751
|
|
6665.0000 -215.50857 -212.02546 3.48311 1.87060 -211.92148 356.03117
|
|
6670.0000 -215.76447 -212.34972 3.41475 1.85217 -212.27506 337.30981
|
|
6675.0000 -215.68522 -212.17350 3.51172 1.83999 -212.50857 334.62736
|
|
6680.0000 -216.28742 -211.94290 4.34453 1.86494 -212.03018 357.66507
|
|
6685.0000 -216.03803 -211.83671 4.20132 1.85599 -212.20173 345.35642
|
|
6690.0000 -215.55183 -211.34756 4.20427 1.89911 -211.37472 383.73072
|
|
6695.0000 -215.56104 -211.35242 4.20862 1.91912 -210.99092 398.82430
|
|
6700.0000 -215.70669 -212.20160 3.50509 1.87653 -211.80786 364.89162
|
|
6705.0000 -216.61402 -212.64805 3.96596 1.85005 -212.31572 343.10710
|
|
6710.0000 -215.94614 -212.06078 3.88536 1.84474 -212.41746 338.21779
|
|
6715.0000 -216.46004 -212.56079 3.89925 1.83816 -212.54373 332.93620
|
|
6720.0000 -215.65017 -212.52257 3.12760 1.86475 -212.03379 357.42038
|
|
6725.0000 -216.46866 -212.52261 3.94605 1.84906 -212.33469 344.54680
|
|
6730.0000 -215.79672 -212.51649 3.28023 1.84678 -212.37843 340.10798
|
|
6735.0000 -216.08580 -212.37689 3.70891 1.83572 -212.59064 333.00051
|
|
6740.0000 -215.78474 -211.97706 3.80768 1.86393 -212.04951 356.17030
|
|
6745.0000 -216.34845 -212.62876 3.71969 1.85788 -212.16551 354.41167
|
|
6750.0000 -215.53890 -212.27461 3.26429 1.85731 -212.17646 350.50581
|
|
FREEZING PROCESS: loop number 28 T-loop= 326.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 326.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.37675 0.32110 -1.78512
|
|
force_rgl> df(natom) -0.46833 0.23915 0.46357
|
|
6755.0000 -215.88752 -212.22408 3.66344 1.85180 -212.28219 348.21502
|
|
6760.0000 -216.41291 -212.60675 3.80615 1.84500 -212.41261 343.05622
|
|
6765.0000 -216.12505 -212.83766 3.28739 1.82998 -212.70067 326.21316
|
|
6770.0000 -216.89001 -213.57757 3.31243 1.80332 -213.21196 306.77020
|
|
6775.0000 -216.45537 -213.08666 3.36871 1.81576 -212.97330 317.46890
|
|
6780.0000 -216.26622 -212.70916 3.55706 1.82191 -212.85552 319.40221
|
|
6785.0000 -216.14895 -212.83132 3.31763 1.83533 -212.59795 326.62986
|
|
6790.0000 -216.00564 -212.53320 3.47243 1.82623 -212.77262 315.56315
|
|
6795.0000 -216.07052 -212.70228 3.36824 1.81654 -212.95840 302.90659
|
|
6800.0000 -215.97212 -212.56161 3.41051 1.84818 -212.35153 333.86838
|
|
6805.0000 -215.98424 -212.86470 3.11954 1.82757 -212.74683 326.88254
|
|
6810.0000 -215.45967 -211.81909 3.64059 1.83663 -212.57317 331.77263
|
|
6815.0000 -215.60045 -211.76902 3.83143 1.89523 -211.44916 375.17015
|
|
6820.0000 -215.47837 -211.64261 3.83576 1.88241 -211.69503 365.14380
|
|
6825.0000 -216.60715 -212.73057 3.87658 1.85002 -212.31619 341.57193
|
|
6830.0000 -216.47069 -213.09745 3.37324 1.81771 -212.93593 317.89591
|
|
6835.0000 -216.23617 -211.74797 4.48821 1.85091 -212.29917 341.69257
|
|
6840.0000 -216.09385 -212.49791 3.59595 1.85789 -212.16528 344.42854
|
|
6845.0000 -216.69034 -212.73449 3.95585 1.84042 -212.50031 334.70712
|
|
6850.0000 -215.76874 -212.41000 3.35875 1.82582 -212.78038 318.82106
|
|
6855.0000 -216.69880 -213.23866 3.46014 1.81819 -212.92680 314.71019
|
|
6860.0000 -216.41364 -213.50689 2.90676 1.78607 -213.54290 290.21092
|
|
6865.0000 -216.71624 -213.98177 2.73447 1.78233 -213.61456 289.17487
|
|
6870.0000 -216.14989 -212.59374 3.55615 1.79390 -213.39260 296.59345
|
|
6875.0000 -216.37052 -212.82162 3.54890 1.82875 -212.72421 323.86523
|
|
6880.0000 -215.58661 -212.26513 3.32148 1.85188 -212.28062 341.09268
|
|
6885.0000 -216.16638 -213.10291 3.06347 1.82386 -212.81808 320.31635
|
|
6890.0000 -215.98533 -211.96604 4.01929 1.85240 -212.27070 347.92747
|
|
6895.0000 -216.04670 -212.67806 3.36864 1.86142 -212.09760 352.23863
|
|
6900.0000 -216.48727 -212.70521 3.78206 1.82629 -212.77143 325.26307
|
|
6905.0000 -216.15528 -212.57774 3.57754 1.85531 -212.21482 353.70088
|
|
6910.0000 -216.59820 -212.61423 3.98396 1.85411 -212.23786 359.51803
|
|
6915.0000 -216.63653 -213.70366 2.93286 1.78629 -213.53872 300.85720
|
|
6920.0000 -216.08399 -213.00141 3.08259 1.79925 -213.29014 312.63951
|
|
6925.0000 -216.33572 -212.71468 3.62104 1.82601 -212.77669 332.57343
|
|
6930.0000 -215.95837 -212.33887 3.61950 1.82184 -212.85668 324.84415
|
|
6935.0000 -216.55420 -213.10378 3.45042 1.83677 -212.57039 329.83513
|
|
6940.0000 -216.77853 -213.80681 2.97172 1.80032 -213.26949 298.61477
|
|
6945.0000 -216.75733 -213.19425 3.56308 1.77622 -213.73174 280.73645
|
|
6950.0000 -216.48472 -212.88577 3.59895 1.81613 -212.96620 316.17902
|
|
6955.0000 -215.45323 -212.52002 2.93321 1.82910 -212.71753 326.93844
|
|
6960.0000 -215.45441 -211.99380 3.46060 1.85398 -212.24033 349.29940
|
|
6965.0000 -215.78650 -212.51542 3.27109 1.85821 -212.15922 348.58983
|
|
6970.0000 -216.44775 -213.16599 3.28175 1.83139 -212.67352 324.90637
|
|
6975.0000 -216.26618 -212.81499 3.45119 1.81491 -212.98962 312.55466
|
|
6980.0000 -216.31723 -213.17601 3.14122 1.81867 -212.91751 322.34713
|
|
6985.0000 -216.39259 -212.72268 3.66991 1.80552 -213.16974 307.98396
|
|
6990.0000 -216.19472 -212.61987 3.57485 1.82466 -212.80268 321.39844
|
|
6995.0000 -216.20618 -212.70105 3.50514 1.83956 -212.51692 333.90544
|
|
7000.0000 -216.42658 -213.36419 3.06239 1.80595 -213.16152 304.95979
|
|
FREEZING PROCESS: loop number 29 T-loop= 301.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 301.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.59958 0.41044 0.55066
|
|
force_rgl> df(natom) -0.25807 -0.42465 -0.79724
|
|
7005.0000 -216.75162 -213.47283 3.27879 1.79308 -213.40845 292.68346
|
|
7010.0000 -216.87253 -213.65674 3.21579 1.77541 -213.74722 283.76234
|
|
7015.0000 -216.82874 -213.67936 3.14938 1.77918 -213.67505 286.22014
|
|
7020.0000 -216.57710 -213.44422 3.13288 1.79542 -213.36347 296.84198
|
|
7025.0000 -216.72485 -213.01682 3.70804 1.79731 -213.32723 297.04921
|
|
7030.0000 -216.67685 -213.41258 3.26427 1.82210 -212.85178 316.54192
|
|
7035.0000 -216.48375 -213.51419 2.96956 1.79982 -213.27912 299.87485
|
|
7040.0000 -216.34854 -212.81546 3.53308 1.81976 -212.89670 316.29404
|
|
7045.0000 -216.47410 -212.93914 3.53496 1.82936 -212.71248 326.31531
|
|
7050.0000 -216.51113 -213.42537 3.08576 1.79555 -213.36104 297.93516
|
|
7055.0000 -216.52956 -212.83175 3.69781 1.79873 -213.30011 297.29540
|
|
7060.0000 -216.22545 -212.47946 3.74599 1.82644 -212.76856 324.38980
|
|
7065.0000 -216.55102 -213.21546 3.33556 1.82121 -212.86877 319.46216
|
|
7070.0000 -216.21582 -212.56698 3.64884 1.81529 -212.98245 316.50064
|
|
7075.0000 -216.65435 -213.33120 3.32316 1.80798 -213.12259 310.77013
|
|
7080.0000 -216.76664 -213.89148 2.87517 1.79222 -213.42491 301.65166
|
|
7085.0000 -217.47690 -214.62153 2.85537 1.76588 -213.93004 283.10214
|
|
7090.0000 -216.96453 -213.84355 3.12098 1.75659 -214.10822 277.23506
|
|
7095.0000 -216.99400 -213.66588 3.32813 1.78339 -213.59426 296.13777
|
|
7100.0000 -216.74224 -213.29956 3.44268 1.78592 -213.54574 302.64056
|
|
7105.0000 -217.18444 -214.08609 3.09835 1.77525 -213.75033 291.98176
|
|
7110.0000 -217.30530 -214.13815 3.16716 1.78545 -213.55465 300.92236
|
|
7115.0000 -216.87653 -213.57807 3.29847 1.74804 -214.27221 273.20324
|
|
7120.0000 -217.34046 -214.58449 2.75597 1.75382 -214.16131 274.40128
|
|
7125.0000 -216.98199 -214.09712 2.88487 1.75402 -214.15752 271.75279
|
|
7130.0000 -217.59914 -213.86466 3.73448 1.76720 -213.90483 285.66953
|
|
7135.0000 -216.81489 -213.72245 3.09243 1.77369 -213.78036 290.09378
|
|
7140.0000 -216.82736 -213.51726 3.31010 1.77998 -213.65963 295.98675
|
|
7145.0000 -216.68822 -213.69690 2.99132 1.77651 -213.72616 292.16892
|
|
7150.0000 -216.97175 -213.47676 3.49499 1.77423 -213.76994 295.36767
|
|
7155.0000 -216.85785 -213.72392 3.13393 1.77572 -213.74132 295.39221
|
|
7160.0000 -216.95092 -213.44900 3.50192 1.77271 -213.79915 289.62449
|
|
7165.0000 -216.99994 -213.73763 3.26231 1.79272 -213.41536 305.10520
|
|
7170.0000 -217.00211 -213.31244 3.68967 1.78728 -213.51959 301.84603
|
|
7175.0000 -216.98543 -213.50341 3.48203 1.79551 -213.36175 310.18292
|
|
7180.0000 -216.07027 -212.95280 3.11747 1.80774 -213.12716 321.31312
|
|
7185.0000 -216.55865 -213.24428 3.31436 1.80831 -213.11622 319.91868
|
|
7190.0000 -216.96374 -213.72477 3.23896 1.78435 -213.57591 297.02174
|
|
7195.0000 -216.56583 -213.36183 3.20400 1.77560 -213.74375 291.77551
|
|
7200.0000 -216.71090 -213.79025 2.92065 1.79543 -213.36335 306.69984
|
|
7205.0000 -217.03549 -213.46685 3.56864 1.80311 -213.21604 315.29064
|
|
7210.0000 -217.02055 -213.58612 3.43442 1.78261 -213.60918 298.31758
|
|
7215.0000 -216.88963 -214.07769 2.81193 1.77925 -213.67368 294.05699
|
|
7220.0000 -217.08735 -213.90002 3.18733 1.76319 -213.98174 281.87855
|
|
7225.0000 -217.22394 -214.30698 2.91696 1.76998 -213.85149 288.20736
|
|
7230.0000 -216.31993 -213.13661 3.18332 1.78420 -213.57879 299.04112
|
|
7235.0000 -216.58569 -213.34736 3.23834 1.79774 -213.31896 308.20908
|
|
7240.0000 -216.85265 -213.76525 3.08740 1.77274 -213.79853 291.80330
|
|
7245.0000 -216.89585 -213.98870 2.90715 1.76713 -213.90620 285.55122
|
|
7250.0000 -217.45192 -214.16086 3.29107 1.75484 -214.14186 275.51240
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 14 [min], 6.5099504 [s].
|
|
main_MD> Deallocating global variables
|