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_98.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 = 98 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: 98 9800
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main_MD> Size of nv and nvoiz: 98 9800
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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 = 98
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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> 0.13015318990076491 7.1599284724126244E-002 -4.5231572568937541E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31872783237096503 0.33087792184521209 0.30252601449808664 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.4423828595911725E-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) 0.69533 3.47321 -3.16204
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force_rgl> df(natom) 0.65965 -2.30391 -0.18372
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preparo> THERMALIZATION PROCESS AT 1030.6448978410826
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -226.42665026381351 11.357415503819063 -237.78406576763257 6.1973072705957702E-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= 1003.0000000000000
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main_MD> interactions number 1 at Temperature= 1003.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.55192 3.43668 0.19213
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force_rgl> df(natom) 0.81178 2.29712 1.91637
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5.0000 -237.36297 -225.33521 12.02776 2.98434 -225.66446 962.74417
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10.0000 -236.34945 -224.23094 12.11850 3.01805 -224.94792 972.41325
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15.0000 -239.45747 -227.65766 11.79982 3.01559 -225.00032 998.58558
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20.0000 -235.83299 -224.01379 11.81919 3.00580 -225.20843 998.62069
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25.0000 -236.97269 -223.41751 13.55517 3.04050 -224.47073 999.92150
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30.0000 -237.61996 -226.35482 11.26513 3.02876 -224.72036 1016.24232
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35.0000 -238.29410 -224.74368 13.55042 2.98176 -225.71925 985.43666
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40.0000 -239.37611 -227.36462 12.01149 2.96879 -225.99514 981.52580
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45.0000 -239.14971 -227.68190 11.46781 2.87662 -227.95415 943.67753
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50.0000 -237.83540 -226.21243 11.62297 2.92600 -226.90452 971.58250
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55.0000 -237.73460 -226.97755 10.75704 3.01205 -225.07554 980.07779
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60.0000 -236.58406 -222.71260 13.87145 3.05243 -224.21711 1012.10084
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65.0000 -237.53799 -224.38113 13.15686 3.10389 -223.12327 1053.54774
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70.0000 -237.32022 -223.97725 13.34297 3.04841 -224.30253 1025.20952
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75.0000 -237.17812 -223.30383 13.87429 3.07421 -223.75422 1022.93473
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80.0000 -237.94355 -224.84236 13.10119 3.03892 -224.50443 1038.32753
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85.0000 -235.64623 -223.23131 12.41492 3.07033 -223.83661 1035.94328
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90.0000 -234.28358 -222.66934 11.61423 3.14602 -222.22780 1069.78381
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95.0000 -238.23789 -225.98552 12.25237 3.06292 -223.99417 998.30812
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100.0000 -238.22219 -224.89162 13.33058 2.99928 -225.34685 995.08746
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105.0000 -237.91779 -224.65094 13.26685 3.02612 -224.77647 1037.36122
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110.0000 -236.52243 -223.24291 13.27952 3.05151 -224.23670 1013.05866
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115.0000 -239.22507 -227.76751 11.45757 3.02978 -224.69864 1003.00321
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120.0000 -238.34814 -225.68133 12.66681 2.94125 -226.58035 980.61703
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125.0000 -238.81626 -225.91252 12.90374 2.98716 -225.60453 979.70825
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130.0000 -238.54382 -224.20890 14.33492 3.01525 -225.00747 1024.58063
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135.0000 -236.76697 -223.76660 13.00037 3.04741 -224.32386 1008.27606
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140.0000 -237.63665 -225.66724 11.96941 2.99524 -225.43273 975.78675
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145.0000 -237.33548 -224.29898 13.03650 2.99345 -225.47084 982.65397
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150.0000 -238.48558 -223.58115 14.90443 3.01727 -224.96461 1010.88558
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155.0000 -236.67207 -225.63292 11.03915 3.02610 -224.77682 1008.39891
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160.0000 -237.73306 -224.94725 12.78581 2.99366 -225.46631 971.31464
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165.0000 -236.72467 -224.10186 12.62281 3.03754 -224.53376 1030.78966
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170.0000 -238.09147 -226.29439 11.79708 3.00454 -225.23502 977.55043
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175.0000 -237.10812 -226.22391 10.88422 2.94978 -226.39919 951.43182
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180.0000 -237.58821 -223.98901 13.59920 3.06418 -223.96750 1033.80122
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185.0000 -238.66341 -225.94912 12.71429 2.98072 -225.74151 978.88807
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190.0000 -238.26558 -225.86265 12.40293 2.95904 -226.20223 988.48719
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195.0000 -237.79807 -225.19241 12.60566 3.02618 -224.77507 1017.65684
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200.0000 -236.12822 -224.22918 11.89903 3.10809 -223.03400 1068.34666
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205.0000 -236.64641 -223.01110 13.63532 3.05003 -224.26823 1034.01875
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210.0000 -240.36063 -227.29110 13.06953 3.11265 -222.93709 1063.67571
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215.0000 -237.95521 -224.72615 13.22907 2.99415 -225.45598 1006.25583
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220.0000 -237.73393 -225.01501 12.71892 3.04348 -224.40749 1006.71310
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225.0000 -238.21914 -226.12580 12.09334 2.96060 -226.16923 975.91668
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230.0000 -237.65952 -225.04946 12.61006 2.98361 -225.68011 984.15895
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235.0000 -237.81267 -226.70746 11.10521 2.94976 -226.39950 928.42788
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240.0000 -237.38999 -225.64676 11.74323 2.97802 -225.79893 982.32684
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245.0000 -237.13580 -225.09985 12.03594 3.01169 -225.08310 1005.83971
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250.0000 -237.08647 -223.43368 13.65278 3.01646 -224.98184 989.56927
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FREEZING PROCESS: loop number 2 T-loop= 978.00000000000000
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main_MD> interactions number 2 at Temperature= 978.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.20466 -0.37316 0.62997
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force_rgl> df(natom) 0.04789 0.63307 -3.17149
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255.0000 -238.02198 -223.22282 14.79916 3.12271 -222.72325 1075.10839
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260.0000 -234.21682 -221.33708 12.87974 3.16933 -221.73241 1059.74477
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265.0000 -236.59045 -224.43479 12.15566 3.12232 -222.73165 1051.19677
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270.0000 -235.10733 -223.44281 11.66452 3.08638 -223.49555 1021.84183
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275.0000 -239.45005 -227.44786 12.00219 2.96662 -226.04122 944.30147
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280.0000 -237.82265 -225.10781 12.71484 3.00623 -225.19914 965.61617
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285.0000 -238.19926 -224.66325 13.53600 3.03409 -224.60700 966.32027
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290.0000 -238.67850 -226.18112 12.49738 3.02864 -224.72295 1017.35983
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295.0000 -240.21560 -226.81173 13.40387 2.93901 -226.62801 940.82992
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300.0000 -239.72221 -226.55622 13.16599 2.94620 -226.47520 962.93667
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305.0000 -237.39461 -223.30726 14.08735 2.99143 -225.51374 970.35215
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310.0000 -237.61639 -224.84524 12.77115 3.02436 -224.81389 1010.36333
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315.0000 -236.45760 -225.92339 10.53421 2.96905 -225.98949 944.55281
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320.0000 -239.33402 -228.81587 10.51814 2.85753 -228.35998 901.56209
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325.0000 -237.18253 -224.39773 12.78481 2.93534 -226.70608 942.70770
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330.0000 -236.46370 -223.57208 12.89162 3.06949 -223.85461 1027.49392
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335.0000 -234.54209 -219.77045 14.77164 3.20726 -220.92605 1111.44753
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340.0000 -235.16317 -221.85329 13.30988 3.20432 -220.98864 1126.05437
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345.0000 -235.92284 -222.68982 13.23302 3.09920 -223.22295 1057.24460
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350.0000 -236.58566 -222.49741 14.08825 3.15006 -222.14195 1051.11960
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355.0000 -237.92056 -225.57597 12.34459 3.05034 -224.26157 1011.06936
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360.0000 -236.44427 -224.24445 12.19982 2.97108 -225.94636 968.69357
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365.0000 -238.29452 -224.87403 13.42049 3.05484 -224.16588 1025.24043
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370.0000 -239.29533 -226.18887 13.10646 2.96379 -226.10128 965.79428
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375.0000 -238.93419 -226.40899 12.52520 2.94319 -226.53927 967.75795
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380.0000 -239.55614 -225.67551 13.88063 2.97290 -225.90771 981.39583
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385.0000 -239.57607 -227.53555 12.04053 2.94485 -226.50382 947.30861
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390.0000 -237.20491 -225.09803 12.10688 2.97205 -225.92577 971.86170
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395.0000 -238.15214 -223.45939 14.69275 3.06756 -223.89566 1038.57255
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400.0000 -236.96560 -224.05830 12.90730 3.01131 -225.09116 965.99402
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405.0000 -236.76475 -223.15536 13.60939 3.07321 -223.77545 981.84755
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410.0000 -237.56770 -224.77798 12.78972 3.02697 -224.75845 974.60258
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415.0000 -237.08318 -224.01821 13.06497 3.02038 -224.89844 1005.84663
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420.0000 -238.58507 -224.72575 13.85933 3.02092 -224.88703 1017.85868
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425.0000 -237.81467 -225.66630 12.14837 2.94810 -226.43489 957.97071
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430.0000 -234.67194 -224.08488 10.58706 2.98492 -225.65218 984.23722
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435.0000 -237.61065 -223.43777 14.17287 3.04568 -224.36065 1021.58419
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440.0000 -235.42189 -222.07831 13.34358 3.10152 -223.17376 1038.59528
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445.0000 -237.35925 -224.92509 12.43416 3.05167 -224.23326 1015.66954
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450.0000 -236.22858 -226.51106 9.71753 2.97308 -225.90391 953.22357
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455.0000 -238.92858 -225.14891 13.77967 2.96080 -226.16480 975.62808
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460.0000 -237.27449 -225.39960 11.87489 2.99221 -225.49724 998.86044
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465.0000 -238.22776 -225.35379 12.87397 2.93477 -226.71809 958.38961
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470.0000 -238.47612 -224.84437 13.63175 3.02468 -224.80697 1017.10844
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475.0000 -238.25003 -225.22923 13.02081 3.00897 -225.14089 1014.38924
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480.0000 -237.43614 -225.88825 11.54789 2.94715 -226.45500 981.59159
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485.0000 -237.68922 -226.45230 11.23692 2.98040 -225.74831 984.72347
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490.0000 -238.98006 -225.93825 13.04181 2.96689 -226.03548 959.89813
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495.0000 -240.39977 -228.73393 11.66584 2.90324 -227.38836 939.53580
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500.0000 -238.15194 -226.43707 11.71487 2.86847 -228.12754 924.04878
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FREEZING PROCESS: loop number 3 T-loop= 953.00000000000000
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main_MD> interactions number 3 at Temperature= 953.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.08349 -1.67457 0.72772
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force_rgl> df(natom) -0.62169 0.19488 0.54563
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505.0000 -240.89446 -227.96778 12.92668 2.91151 -227.21259 931.75943
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510.0000 -241.44611 -227.95095 13.49516 2.85799 -228.35031 911.63579
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515.0000 -240.30162 -227.78491 12.51672 2.85830 -228.34354 906.73406
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520.0000 -238.89615 -226.97586 11.92029 2.95073 -226.37896 991.98245
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525.0000 -239.28774 -228.99268 10.29507 2.86961 -228.10321 914.20056
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530.0000 -239.02046 -226.96148 12.05897 2.85993 -228.30902 883.66705
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535.0000 -239.49044 -226.97146 12.51899 2.94164 -226.57207 935.03269
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540.0000 -237.68737 -227.06078 10.62659 2.96328 -226.11224 946.94231
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545.0000 -240.49254 -228.36194 12.13059 2.89089 -227.65085 927.69221
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550.0000 -238.61962 -226.81747 11.80216 2.88911 -227.68881 935.80556
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555.0000 -237.08118 -224.94087 12.14031 2.98823 -225.58176 992.25659
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560.0000 -237.38123 -225.82867 11.55256 3.02014 -224.90359 1006.74857
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|
565.0000 -238.21892 -224.92407 13.29485 2.95565 -226.27443 925.41016
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|
570.0000 -239.91849 -227.58570 12.33279 2.93711 -226.66835 956.12825
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575.0000 -237.41118 -227.20115 10.21002 2.90602 -227.32935 946.01380
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580.0000 -239.56638 -228.00964 11.55674 2.85516 -228.41045 916.49038
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585.0000 -239.29141 -226.63922 12.65219 2.87875 -227.90883 934.08746
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|
590.0000 -237.31897 -225.91413 11.40483 2.94749 -226.44776 954.87347
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|
595.0000 -238.91691 -226.75441 12.16250 2.97828 -225.79325 973.64748
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|
600.0000 -239.24122 -227.08208 12.15914 2.93764 -226.65708 945.08784
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|
605.0000 -239.76869 -227.88106 11.88763 2.89850 -227.48908 931.43064
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|
610.0000 -236.15526 -222.69081 13.46445 2.98645 -225.61970 977.60153
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|
615.0000 -237.67227 -225.15628 12.51599 3.10609 -223.07657 1065.67045
|
|
620.0000 -237.56127 -226.19709 11.36418 3.01020 -225.11486 1007.62771
|
|
625.0000 -238.51434 -227.64573 10.86862 2.92962 -226.82768 946.31387
|
|
630.0000 -236.20204 -223.30996 12.89208 3.00893 -225.14183 998.00412
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|
635.0000 -239.55128 -227.37052 12.18076 3.06005 -224.05525 1022.44805
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|
640.0000 -239.17809 -227.27777 11.90032 2.88170 -227.84620 919.03121
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|
645.0000 -238.55320 -226.37689 12.17631 2.91692 -227.09761 939.92874
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|
650.0000 -237.62796 -224.34954 13.27842 2.98558 -225.63808 983.24332
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|
655.0000 -238.72554 -226.19611 12.52943 2.98986 -225.54718 986.07402
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|
660.0000 -238.28240 -227.04933 11.23307 2.89402 -227.58431 936.35566
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|
665.0000 -240.00242 -227.46215 12.54027 2.88557 -227.76391 897.98050
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|
670.0000 -236.71142 -224.69493 12.01649 3.02047 -224.89644 998.34981
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|
675.0000 -239.20794 -227.56414 11.64380 2.93824 -226.64446 975.36866
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|
680.0000 -240.71719 -228.32859 12.38860 2.89899 -227.47874 937.43292
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|
685.0000 -238.57619 -227.53090 11.04530 2.91301 -227.18069 948.55106
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|
690.0000 -240.39781 -226.98408 13.41373 2.91411 -227.15740 947.65482
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|
695.0000 -237.79598 -225.40527 12.39072 2.94889 -226.41808 970.09788
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|
700.0000 -240.91981 -227.80452 13.11529 2.87373 -228.01566 917.36752
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|
705.0000 -240.46105 -226.68232 13.77873 2.92768 -226.86893 972.23722
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|
710.0000 -237.59592 -224.52073 13.07518 2.98646 -225.61950 992.74485
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|
715.0000 -237.30077 -223.66243 13.63834 3.06652 -223.91759 1018.18644
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|
720.0000 -237.68319 -224.35127 13.33192 2.98337 -225.68514 975.67456
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|
725.0000 -238.86651 -226.82454 12.04197 2.98960 -225.55261 985.54709
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|
730.0000 -239.05043 -227.19259 11.85784 2.94013 -226.60415 964.24318
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|
735.0000 -239.62717 -228.58330 11.04387 2.86508 -228.19955 900.82708
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740.0000 -239.05411 -228.13655 10.91756 2.82476 -229.05655 879.33783
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745.0000 -238.42895 -227.74785 10.68110 2.88151 -227.85020 911.00590
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|
750.0000 -238.42843 -227.06878 11.35965 2.92500 -226.92587 923.17853
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FREEZING PROCESS: loop number 4 T-loop= 928.00000000000000
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main_MD> interactions number 4 at Temperature= 928.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -4.71570 -2.52765 0.02471
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|
force_rgl> df(natom) -1.13977 3.16115 -2.13724
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|
755.0000 -238.87557 -225.69677 13.17880 2.90746 -227.29876 929.49245
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|
760.0000 -240.06814 -227.12866 12.93947 2.96982 -225.97318 972.77077
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|
765.0000 -237.66579 -226.14507 11.52072 2.88675 -227.73886 920.15636
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|
770.0000 -235.78085 -225.96224 9.81861 3.00159 -225.29775 976.21208
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|
775.0000 -240.52886 -229.28434 11.24452 2.89147 -227.63852 895.16606
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|
780.0000 -240.82785 -227.65884 13.16901 2.88219 -227.83591 941.01512
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|
785.0000 -238.32352 -226.29545 12.02808 2.88706 -227.73232 943.58428
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|
790.0000 -240.01495 -227.86831 12.14664 2.91454 -227.14821 944.82494
|
|
795.0000 -238.62639 -226.78345 11.84294 2.90174 -227.42028 927.51886
|
|
800.0000 -240.11382 -228.02480 12.08902 2.88168 -227.84661 941.44107
|
|
805.0000 -237.00386 -225.60733 11.39653 2.94052 -226.59586 957.00140
|
|
810.0000 -236.94663 -226.05344 10.89320 2.94839 -226.42866 963.27303
|
|
815.0000 -238.41684 -227.30188 11.11496 2.95262 -226.33865 956.37835
|
|
820.0000 -239.40147 -228.44065 10.96082 2.90419 -227.36816 931.19734
|
|
825.0000 -240.72230 -228.44606 12.27624 2.88811 -227.71004 925.91071
|
|
830.0000 -239.48303 -226.83266 12.65037 2.90893 -227.26738 912.92372
|
|
835.0000 -239.27511 -225.15423 14.12088 2.90737 -227.30064 957.76453
|
|
840.0000 -240.52926 -227.82027 12.70899 2.94110 -226.58366 974.52437
|
|
845.0000 -240.37535 -228.23781 12.13754 2.87291 -228.03312 910.38339
|
|
850.0000 -239.44497 -227.70629 11.73868 2.87202 -228.05192 933.74625
|
|
855.0000 -240.95353 -229.57626 11.37726 2.84409 -228.64559 925.67902
|
|
860.0000 -240.15841 -229.74877 10.40964 2.80994 -229.37154 883.31513
|
|
865.0000 -239.10872 -228.69856 10.41017 2.81114 -229.34601 884.40467
|
|
870.0000 -240.88590 -228.65946 12.22644 2.88333 -227.81151 929.53856
|
|
875.0000 -240.14660 -228.16846 11.97814 2.86202 -228.26454 899.03263
|
|
880.0000 -239.82318 -227.15744 12.66574 2.85212 -228.47501 916.04849
|
|
885.0000 -239.40455 -226.18580 13.21875 2.94284 -226.54666 948.32488
|
|
890.0000 -238.52292 -227.34411 11.17881 2.92539 -226.91752 946.40983
|
|
895.0000 -240.05315 -226.96655 13.08660 2.85365 -228.44237 911.64285
|
|
900.0000 -242.00726 -230.75703 11.25023 2.83266 -228.88854 882.50127
|
|
905.0000 -240.11531 -228.03198 12.08333 2.83943 -228.74482 896.02444
|
|
910.0000 -237.36843 -226.84127 10.52716 2.85993 -228.30889 895.85711
|
|
915.0000 -240.51833 -230.91213 9.60620 2.84167 -228.69705 890.61259
|
|
920.0000 -241.56009 -230.64219 10.91790 2.79310 -229.72950 854.21426
|
|
925.0000 -240.65407 -229.44169 11.21238 2.75573 -230.52378 871.20283
|
|
930.0000 -242.06931 -230.83666 11.23265 2.79481 -229.69308 856.84981
|
|
935.0000 -240.46617 -229.59079 10.87538 2.72408 -231.19659 840.02935
|
|
940.0000 -239.47204 -227.33419 12.13786 2.88932 -227.68419 929.13406
|
|
945.0000 -239.10405 -228.52075 10.58329 2.89387 -227.58764 914.29232
|
|
950.0000 -238.57182 -226.03947 12.53235 2.91601 -227.11702 932.91750
|
|
955.0000 -238.28225 -227.56392 10.71833 2.94071 -226.59181 933.05285
|
|
960.0000 -239.75039 -228.79854 10.95185 2.90178 -227.41944 924.77938
|
|
965.0000 -240.28955 -228.91320 11.37636 2.81183 -229.33131 876.94399
|
|
970.0000 -239.18899 -225.70613 13.48286 2.94129 -226.57959 958.59712
|
|
975.0000 -239.57921 -229.50478 10.07443 2.85973 -228.31324 899.26011
|
|
980.0000 -238.18558 -227.70773 10.47785 2.82086 -229.13947 859.70677
|
|
985.0000 -238.41424 -228.88025 9.53399 2.84155 -228.69963 897.51393
|
|
990.0000 -239.42735 -226.89187 12.53548 2.90472 -227.35681 940.76228
|
|
995.0000 -237.08259 -225.10036 11.98223 2.98409 -225.66977 970.72295
|
|
1000.0000 -236.68224 -222.93568 13.74656 2.99890 -225.35502 973.78706
|
|
FREEZING PROCESS: loop number 5 T-loop= 903.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 903.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.56347 0.06556 0.10354
|
|
force_rgl> df(natom) -2.31477 -0.34848 1.81133
|
|
1005.0000 -239.47571 -228.29252 11.18320 2.97943 -225.76897 980.23959
|
|
1010.0000 -239.22962 -226.93978 12.28984 2.93108 -226.79658 943.90058
|
|
1015.0000 -239.86982 -228.68292 11.18690 2.87607 -227.96583 908.03472
|
|
1020.0000 -237.70249 -227.06315 10.63934 2.91265 -227.18843 940.01902
|
|
1025.0000 -240.12762 -230.67044 9.45718 2.85627 -228.38670 896.10324
|
|
1030.0000 -243.08588 -231.01736 12.06852 2.76960 -230.22906 858.25032
|
|
1035.0000 -243.16803 -231.63137 11.53666 2.69289 -231.85951 800.81378
|
|
1040.0000 -239.77119 -228.73984 11.03135 2.76783 -230.26666 874.76550
|
|
1045.0000 -239.46599 -230.22891 9.23708 2.81672 -229.22750 873.21656
|
|
1050.0000 -239.27077 -228.36840 10.90237 2.80474 -229.48216 877.72651
|
|
1055.0000 -238.95754 -227.26380 11.69374 2.92373 -226.95287 945.35548
|
|
1060.0000 -237.52738 -225.87002 11.65736 2.94815 -226.43366 963.93465
|
|
1065.0000 -241.67505 -229.00148 12.67357 2.89338 -227.59802 930.58383
|
|
1070.0000 -239.10230 -227.83501 11.26729 2.86444 -228.21302 896.09049
|
|
1075.0000 -239.60300 -228.23325 11.36975 2.90443 -227.36309 933.07946
|
|
1080.0000 -240.67609 -228.93212 11.74397 2.83926 -228.74842 893.99652
|
|
1085.0000 -239.46857 -227.50896 11.95960 2.87700 -227.94619 901.29740
|
|
1090.0000 -236.80399 -225.80529 10.99870 2.98035 -225.74923 972.21387
|
|
1095.0000 -241.46586 -228.57853 12.88733 2.95424 -226.30441 938.37547
|
|
1100.0000 -238.71324 -226.78666 11.92658 2.90667 -227.31546 925.71099
|
|
1105.0000 -240.51123 -230.00824 10.50300 2.86534 -228.19404 887.59586
|
|
1110.0000 -240.53784 -229.85337 10.68447 2.76913 -230.23910 847.95770
|
|
1115.0000 -239.47092 -229.12598 10.34494 2.76891 -230.24377 860.17548
|
|
1120.0000 -239.84251 -230.19322 9.64928 2.82268 -229.10087 870.03322
|
|
1125.0000 -240.30117 -228.41259 11.88858 2.80622 -229.45070 861.42727
|
|
1130.0000 -239.69959 -227.97371 11.72588 2.85547 -228.40380 898.78946
|
|
1135.0000 -238.73259 -227.94279 10.78980 2.88467 -227.78300 905.77229
|
|
1140.0000 -238.93827 -228.04220 10.89607 2.89354 -227.59454 914.98660
|
|
1145.0000 -239.91756 -228.79822 11.11935 2.90667 -227.31540 943.60094
|
|
1150.0000 -240.70842 -228.17830 12.53012 2.83893 -228.75531 869.39208
|
|
1155.0000 -242.18184 -231.90586 10.27598 2.78220 -229.96125 877.92251
|
|
1160.0000 -243.40395 -231.98797 11.41598 2.75611 -230.51570 843.93999
|
|
1165.0000 -242.09951 -231.00099 11.09852 2.74731 -230.70289 855.04690
|
|
1170.0000 -242.99235 -232.55060 10.44175 2.70099 -231.68742 826.51013
|
|
1175.0000 -240.44472 -229.50849 10.93623 2.70822 -231.53371 838.73468
|
|
1180.0000 -240.24219 -228.71793 11.52426 2.78508 -229.89993 864.92876
|
|
1185.0000 -240.64966 -229.04965 11.60002 2.85509 -228.41194 904.78680
|
|
1190.0000 -242.46063 -231.23713 11.22351 2.81338 -229.29841 890.92791
|
|
1195.0000 -240.65398 -229.99017 10.66381 2.75273 -230.58761 861.61510
|
|
1200.0000 -238.73646 -227.24409 11.49236 2.80300 -229.51919 873.44401
|
|
1205.0000 -241.10837 -230.16239 10.94598 2.84575 -228.61044 908.24499
|
|
1210.0000 -242.99935 -228.95229 14.04705 2.81868 -229.18586 897.20462
|
|
1215.0000 -239.63901 -228.79621 10.84280 2.80558 -229.46424 883.45992
|
|
1220.0000 -240.37221 -229.59828 10.77393 2.84934 -228.53403 906.10013
|
|
1225.0000 -242.31146 -230.73769 11.57377 2.82603 -229.02966 903.85576
|
|
1230.0000 -238.65899 -227.83586 10.82313 2.81232 -229.32102 877.09682
|
|
1235.0000 -240.41119 -229.06830 11.34289 2.84293 -228.67035 892.86405
|
|
1240.0000 -238.30189 -227.73178 10.57012 2.86741 -228.15005 897.82892
|
|
1245.0000 -239.58389 -229.15090 10.43299 2.84807 -228.56112 887.98080
|
|
1250.0000 -239.78894 -229.97578 9.81316 2.82812 -228.98512 907.18180
|
|
FREEZING PROCESS: loop number 6 T-loop= 878.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 878.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.52512 0.64817 0.59527
|
|
force_rgl> df(natom) 1.80790 0.25363 0.50499
|
|
1255.0000 -239.66136 -227.61937 12.04199 2.85929 -228.32260 896.16953
|
|
1260.0000 -240.33031 -229.35435 10.97596 2.86465 -228.20861 920.68966
|
|
1265.0000 -239.90366 -228.02490 11.87876 2.83262 -228.88948 891.85523
|
|
1270.0000 -241.32168 -228.33272 12.98896 2.89684 -227.52445 931.89112
|
|
1275.0000 -238.51674 -228.26004 10.25671 2.84669 -228.59051 935.34996
|
|
1280.0000 -241.22694 -227.82988 13.39707 2.86951 -228.10537 931.91497
|
|
1285.0000 -241.18842 -230.63554 10.55288 2.84418 -228.64373 904.59084
|
|
1290.0000 -241.36347 -230.46656 10.89692 2.75516 -230.53593 840.67724
|
|
1295.0000 -239.83868 -229.10544 10.73324 2.77984 -230.01128 859.28548
|
|
1300.0000 -240.65694 -229.32442 11.33252 2.84874 -228.54676 913.88540
|
|
1305.0000 -238.26360 -228.94093 9.32266 2.81877 -229.18381 881.20743
|
|
1310.0000 -239.23316 -227.05209 12.18107 2.87883 -227.90719 909.84897
|
|
1315.0000 -241.71684 -231.39404 10.32280 2.78438 -229.91495 858.14965
|
|
1320.0000 -241.75279 -231.45225 10.30054 2.72094 -231.26341 819.33407
|
|
1325.0000 -241.18100 -230.16795 11.01305 2.73162 -231.03645 847.00821
|
|
1330.0000 -242.22059 -229.56853 12.65207 2.76732 -230.27748 859.69229
|
|
1335.0000 -240.79812 -229.06190 11.73623 2.83946 -228.74403 914.81469
|
|
1340.0000 -239.89781 -227.90412 11.99369 2.83408 -228.85854 894.12484
|
|
1345.0000 -240.77813 -226.73556 14.04257 2.86048 -228.29718 942.34098
|
|
1350.0000 -238.88038 -226.73075 12.14963 2.91271 -227.18710 945.62653
|
|
1355.0000 -240.81366 -227.87481 12.93885 2.89732 -227.51417 941.30928
|
|
1360.0000 -241.93739 -230.60923 11.32816 2.75926 -230.44887 853.12549
|
|
1365.0000 -241.01805 -230.36022 10.65783 2.77945 -230.01968 859.52991
|
|
1370.0000 -239.88785 -228.29670 11.59115 2.79846 -229.61554 890.62969
|
|
1375.0000 -239.84769 -229.49247 10.35522 2.84315 -228.66567 902.12199
|
|
1380.0000 -243.26626 -233.36417 9.90209 2.72306 -231.21823 808.67804
|
|
1385.0000 -240.97241 -231.38856 9.58386 2.72558 -231.16483 834.37862
|
|
1390.0000 -240.60349 -229.13287 11.47061 2.75373 -230.56634 836.18094
|
|
1395.0000 -243.11356 -232.38239 10.73117 2.74618 -230.72688 854.12814
|
|
1400.0000 -242.27648 -232.50527 9.77121 2.67067 -232.33201 807.59529
|
|
1405.0000 -242.49369 -231.14272 11.35097 2.70214 -231.66307 842.44020
|
|
1410.0000 -240.44248 -230.86456 9.57792 2.72707 -231.13298 812.13934
|
|
1415.0000 -242.56588 -232.09127 10.47461 2.72429 -231.19222 807.92190
|
|
1420.0000 -240.09848 -229.78571 10.31277 2.71018 -231.49210 806.33193
|
|
1425.0000 -241.58784 -230.28876 11.29908 2.79391 -229.71229 855.73671
|
|
1430.0000 -239.33665 -228.45132 10.88533 2.78356 -229.93222 875.72230
|
|
1435.0000 -238.78255 -227.82782 10.95473 2.82873 -228.97220 899.06664
|
|
1440.0000 -240.22408 -230.69888 9.52520 2.82360 -229.08116 881.69940
|
|
1445.0000 -241.12712 -227.79914 13.32798 2.82261 -229.10219 875.92192
|
|
1450.0000 -240.98334 -230.50253 10.48081 2.82896 -228.96734 877.82233
|
|
1455.0000 -243.93742 -233.75832 10.17911 2.67443 -232.25201 806.75368
|
|
1460.0000 -243.63032 -233.61637 10.01395 2.59465 -233.94785 760.29528
|
|
1465.0000 -241.51448 -231.51763 9.99684 2.61664 -233.48045 768.61774
|
|
1470.0000 -241.45031 -231.03643 10.41388 2.72749 -231.12415 837.26633
|
|
1475.0000 -238.98021 -228.53134 10.44886 2.82880 -228.97074 892.81541
|
|
1480.0000 -239.77232 -227.92562 11.84670 2.88507 -227.77468 915.55879
|
|
1485.0000 -238.81892 -228.98591 9.83301 2.85267 -228.46323 908.41877
|
|
1490.0000 -242.00742 -231.12045 10.88697 2.78245 -229.95588 874.03585
|
|
1495.0000 -241.81023 -231.31286 10.49737 2.74066 -230.84413 829.53771
|
|
1500.0000 -241.55258 -229.71950 11.83308 2.72555 -231.16546 830.31238
|
|
FREEZING PROCESS: loop number 7 T-loop= 853.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 853.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.61379 -1.94937 7.09359
|
|
force_rgl> df(natom) -0.20878 -2.03935 -1.15470
|
|
1505.0000 -240.79229 -229.53251 11.25978 2.82179 -229.11974 865.84240
|
|
1510.0000 -242.42788 -231.12504 11.30284 2.74884 -230.67030 832.68599
|
|
1515.0000 -242.93375 -231.64453 11.28922 2.75981 -230.43719 864.88671
|
|
1520.0000 -240.76529 -230.32993 10.43536 2.69114 -231.89683 823.95738
|
|
1525.0000 -240.93563 -229.34354 11.59209 2.77483 -230.11783 860.26021
|
|
1530.0000 -239.51850 -228.51873 10.99977 2.78165 -229.97297 860.00870
|
|
1535.0000 -241.28624 -232.26099 9.02525 2.79131 -229.76757 868.41555
|
|
1540.0000 -241.28150 -232.22873 9.05277 2.67894 -232.15605 787.12059
|
|
1545.0000 -242.32806 -232.95754 9.37052 2.67567 -232.22559 792.68224
|
|
1550.0000 -242.73886 -232.07631 10.66255 2.64230 -232.93488 779.21188
|
|
1555.0000 -242.64316 -232.46359 10.17958 2.71498 -231.39002 827.35123
|
|
1560.0000 -240.94272 -231.13606 9.80666 2.68186 -232.09408 806.72765
|
|
1565.0000 -242.04474 -230.13813 11.90660 2.75505 -230.53839 837.66474
|
|
1570.0000 -241.50457 -230.52368 10.98089 2.76764 -230.27064 855.88891
|
|
1575.0000 -241.80025 -230.93166 10.86859 2.76530 -230.32040 844.19365
|
|
1580.0000 -242.69478 -231.25007 11.44471 2.72594 -231.15708 831.11271
|
|
1585.0000 -239.76150 -230.37319 9.38830 2.75096 -230.62526 851.28798
|
|
1590.0000 -241.36404 -230.11892 11.24513 2.76812 -230.26047 850.70071
|
|
1595.0000 -242.28379 -230.71579 11.56800 2.77250 -230.16736 842.59725
|
|
1600.0000 -241.84797 -230.41071 11.43726 2.75259 -230.59055 840.34516
|
|
1605.0000 -241.99085 -233.34510 8.64575 2.69570 -231.79981 808.47289
|
|
1610.0000 -241.90233 -232.12845 9.77388 2.66933 -232.36040 804.36636
|
|
1615.0000 -243.60069 -232.51066 11.09003 2.70240 -231.65753 818.16554
|
|
1620.0000 -241.90935 -230.41231 11.49704 2.72427 -231.19261 828.75344
|
|
1625.0000 -241.60382 -229.80308 11.80074 2.75936 -230.44676 852.43708
|
|
1630.0000 -239.68405 -229.28816 10.39590 2.82964 -228.95280 885.39382
|
|
1635.0000 -241.15666 -231.32055 9.83611 2.76955 -230.23009 835.57290
|
|
1640.0000 -240.29167 -230.13916 10.15251 2.73743 -230.91295 816.87160
|
|
1645.0000 -240.82136 -229.47509 11.34627 2.78048 -229.99771 845.87857
|
|
1650.0000 -242.63446 -229.90012 12.73434 2.74661 -230.71776 830.93821
|
|
1655.0000 -240.23781 -228.71004 11.52776 2.81648 -229.23262 893.81408
|
|
1660.0000 -240.61077 -230.82872 9.78206 2.79279 -229.73617 863.12644
|
|
1665.0000 -242.30315 -231.86884 10.43431 2.68798 -231.96398 798.83228
|
|
1670.0000 -242.34082 -231.57771 10.76312 2.71630 -231.36200 845.43860
|
|
1675.0000 -240.42705 -229.56989 10.85716 2.74280 -230.79863 819.73067
|
|
1680.0000 -241.31644 -230.94157 10.37487 2.76450 -230.33747 833.66668
|
|
1685.0000 -240.98130 -229.46975 11.51154 2.81026 -229.36482 863.18992
|
|
1690.0000 -241.36412 -230.31696 11.04716 2.78593 -229.88193 848.94213
|
|
1695.0000 -241.17131 -229.71921 11.45209 2.77773 -230.05629 841.82538
|
|
1700.0000 -241.62788 -230.81016 10.81773 2.77000 -230.22058 863.74698
|
|
1705.0000 -240.50540 -228.65802 11.84738 2.78881 -229.82063 880.08708
|
|
1710.0000 -240.07455 -228.51682 11.55773 2.85739 -228.36287 899.96332
|
|
1715.0000 -240.93897 -228.70385 12.23512 2.86810 -228.13529 926.48852
|
|
1720.0000 -242.45693 -232.22931 10.22762 2.74078 -230.84171 834.71335
|
|
1725.0000 -241.42000 -230.85452 10.56548 2.68650 -231.99543 796.47553
|
|
1730.0000 -242.88831 -231.56993 11.31838 2.72360 -231.20672 827.68626
|
|
1735.0000 -240.28375 -229.90781 10.37594 2.77482 -230.11814 842.63127
|
|
1740.0000 -241.12126 -231.55147 9.56979 2.73696 -230.92275 835.27843
|
|
1745.0000 -239.20860 -228.54129 10.66731 2.77213 -230.17529 847.95277
|
|
1750.0000 -243.18151 -232.29947 10.88204 2.74086 -230.84000 833.42102
|
|
FREEZING PROCESS: loop number 8 T-loop= 828.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 828.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.62015 -4.85600 0.51173
|
|
force_rgl> df(natom) -2.39498 2.71124 3.30292
|
|
1755.0000 -241.72605 -232.13105 9.59500 2.67401 -232.26088 797.92382
|
|
1760.0000 -243.42922 -233.16468 10.26454 2.63259 -233.14131 774.66942
|
|
1765.0000 -241.30531 -230.87403 10.43128 2.67496 -232.24068 804.80491
|
|
1770.0000 -240.62848 -230.61420 10.01427 2.72957 -231.07987 806.75449
|
|
1775.0000 -240.29012 -228.88648 11.40364 2.80372 -229.50388 848.90562
|
|
1780.0000 -242.40269 -231.01477 11.38792 2.76068 -230.41874 852.64939
|
|
1785.0000 -242.20461 -232.91699 9.28762 2.68637 -231.99811 784.70481
|
|
1790.0000 -242.65069 -232.80217 9.84852 2.60452 -233.73797 731.13862
|
|
1795.0000 -243.64087 -233.62916 10.01170 2.65948 -232.56980 803.94443
|
|
1800.0000 -241.39398 -232.18514 9.20884 2.65325 -232.70225 796.20344
|
|
1805.0000 -242.13280 -231.02136 11.11144 2.71289 -231.43447 810.50092
|
|
1810.0000 -241.84990 -231.41952 10.43039 2.70553 -231.59093 818.48325
|
|
1815.0000 -242.61908 -231.42263 11.19645 2.73464 -230.97220 811.65048
|
|
1820.0000 -241.72073 -232.01079 9.70994 2.64874 -232.79800 771.86330
|
|
1825.0000 -244.34958 -233.53126 10.81832 2.65466 -232.67212 790.06578
|
|
1830.0000 -240.87872 -231.01036 9.86835 2.67738 -232.18933 812.29159
|
|
1835.0000 -240.60567 -230.74318 9.86248 2.74001 -230.85806 842.76730
|
|
1840.0000 -239.87443 -230.43029 9.44414 2.75267 -230.58889 833.97122
|
|
1845.0000 -241.47690 -231.50648 9.97042 2.72557 -231.16489 831.86315
|
|
1850.0000 -241.48630 -231.80481 9.68149 2.68255 -232.07934 829.91147
|
|
1855.0000 -240.70557 -229.99189 10.71368 2.78329 -229.93798 873.62846
|
|
1860.0000 -240.49768 -230.06798 10.42970 2.80422 -229.49313 864.68027
|
|
1865.0000 -240.51890 -230.31089 10.20801 2.75544 -230.53002 845.17411
|
|
1870.0000 -239.02498 -228.95197 10.07301 2.83817 -228.77157 866.79969
|
|
1875.0000 -242.24974 -230.69323 11.55651 2.80321 -229.51471 883.96523
|
|
1880.0000 -243.71626 -233.27011 10.44615 2.72006 -231.28197 825.10567
|
|
1885.0000 -242.84996 -232.58974 10.26022 2.65434 -232.67902 790.58966
|
|
1890.0000 -241.64545 -230.90260 10.74285 2.69770 -231.75738 813.75117
|
|
1895.0000 -241.19544 -230.13281 11.06263 2.72845 -231.10376 839.09306
|
|
1900.0000 -242.03017 -231.02123 11.00895 2.69508 -231.81312 813.49603
|
|
1905.0000 -241.07152 -230.60718 10.46434 2.74149 -230.82655 828.44978
|
|
1910.0000 -241.46241 -231.46460 9.99781 2.64263 -232.92793 755.59210
|
|
1915.0000 -243.38328 -233.04805 10.33523 2.63937 -232.99717 748.25445
|
|
1920.0000 -242.19572 -232.64138 9.55434 2.66110 -232.53529 795.79903
|
|
1925.0000 -241.41345 -230.91541 10.49803 2.69997 -231.70902 826.05266
|
|
1930.0000 -240.12368 -230.18204 9.94164 2.71330 -231.42576 803.44358
|
|
1935.0000 -241.81153 -231.36863 10.44290 2.76472 -230.33278 861.89027
|
|
1940.0000 -242.19830 -232.76999 9.42830 2.70243 -231.65678 825.46643
|
|
1945.0000 -241.80807 -231.70142 10.10664 2.66272 -232.50092 799.30283
|
|
1950.0000 -241.12198 -230.74499 10.37699 2.71530 -231.38326 824.29701
|
|
1955.0000 -240.70335 -231.10686 9.59648 2.73331 -231.00042 848.13720
|
|
1960.0000 -240.14131 -228.69789 11.44342 2.79141 -229.76540 861.97308
|
|
1965.0000 -241.75886 -229.13837 12.62049 2.85913 -228.32603 878.92810
|
|
1970.0000 -240.14930 -229.18921 10.96009 2.77523 -230.10936 847.88447
|
|
1975.0000 -241.31655 -230.65657 10.65999 2.79722 -229.64202 841.07339
|
|
1980.0000 -239.66839 -228.93446 10.73393 2.77583 -230.09665 869.98158
|
|
1985.0000 -239.96776 -229.66857 10.29919 2.77349 -230.14643 868.53457
|
|
1990.0000 -241.56110 -232.22672 9.33438 2.67949 -232.14450 784.74182
|
|
1995.0000 -241.88454 -231.93555 9.94899 2.70048 -231.69832 806.77629
|
|
2000.0000 -241.04676 -230.04254 11.00421 2.71530 -231.38315 814.17125
|
|
FREEZING PROCESS: loop number 9 T-loop= 803.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 803.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.01158 -6.51761 -2.64933
|
|
force_rgl> df(natom) 2.89661 2.24410 0.66884
|
|
2005.0000 -241.20906 -231.63354 9.57552 2.77942 -230.02038 856.50701
|
|
2010.0000 -241.57976 -231.18714 10.39261 2.72182 -231.24458 808.46556
|
|
2015.0000 -242.84909 -234.04548 8.80361 2.67868 -232.16167 786.45355
|
|
2020.0000 -242.16356 -232.68142 9.48215 2.61280 -233.56191 757.97649
|
|
2025.0000 -243.24328 -233.92194 9.32133 2.64542 -232.86859 786.78468
|
|
2030.0000 -242.31368 -233.09363 9.22006 2.60395 -233.75011 775.83516
|
|
2035.0000 -242.14990 -233.57112 8.57878 2.61975 -233.41419 759.56580
|
|
2040.0000 -242.13675 -232.13439 10.00236 2.64414 -232.89589 775.74057
|
|
2045.0000 -242.47694 -233.24517 9.23177 2.61567 -233.50099 782.34204
|
|
2050.0000 -243.51665 -232.92825 10.58840 2.61541 -233.50654 760.59161
|
|
2055.0000 -244.03080 -230.93654 13.09426 2.68413 -232.04589 806.65884
|
|
2060.0000 -242.68168 -231.79001 10.89168 2.67632 -232.21189 782.38604
|
|
2065.0000 -241.73594 -230.95706 10.77888 2.69060 -231.90829 809.51263
|
|
2070.0000 -241.46957 -231.49677 9.97280 2.70436 -231.61581 798.50451
|
|
2075.0000 -241.80523 -232.20973 9.59551 2.68425 -232.04323 799.28598
|
|
2080.0000 -242.29247 -232.50214 9.79033 2.65636 -232.63604 778.90172
|
|
2085.0000 -241.45790 -230.58177 10.87613 2.78265 -229.95161 852.84268
|
|
2090.0000 -242.69120 -231.58023 11.11097 2.76876 -230.24695 858.98140
|
|
2095.0000 -241.80731 -231.51076 10.29654 2.73610 -230.94116 836.37627
|
|
2100.0000 -243.59012 -234.04310 9.54702 2.64955 -232.78094 781.37212
|
|
2105.0000 -240.52640 -229.75958 10.76682 2.70054 -231.69688 809.79007
|
|
2110.0000 -240.55486 -231.89631 8.65855 2.75421 -230.55623 834.33574
|
|
2115.0000 -241.79729 -233.29646 8.50083 2.69074 -231.90529 814.23817
|
|
2120.0000 -243.33987 -233.50694 9.83293 2.63881 -233.00915 778.43756
|
|
2125.0000 -244.65379 -233.68669 10.96710 2.59103 -234.02483 735.38836
|
|
2130.0000 -242.88501 -233.45073 9.43427 2.62640 -233.27298 771.89623
|
|
2135.0000 -244.48239 -234.91403 9.56836 2.62461 -233.31099 782.62268
|
|
2140.0000 -240.63920 -231.14260 9.49660 2.65062 -232.75818 795.83638
|
|
2145.0000 -242.43478 -232.51777 9.91701 2.69814 -231.74808 817.05852
|
|
2150.0000 -241.44572 -229.75743 11.68829 2.75395 -230.56173 834.22386
|
|
2155.0000 -241.44042 -230.76169 10.67873 2.75069 -230.63109 851.82425
|
|
2160.0000 -241.37582 -230.71121 10.66460 2.74739 -230.70114 832.38336
|
|
2165.0000 -242.27695 -231.79200 10.48495 2.69081 -231.90377 793.67869
|
|
2170.0000 -241.03791 -231.19825 9.83966 2.71146 -231.46494 820.83881
|
|
2175.0000 -241.65447 -232.23383 9.42064 2.68051 -232.12268 767.20679
|
|
2180.0000 -240.94666 -230.92282 10.02384 2.69054 -231.90946 808.28352
|
|
2185.0000 -242.74789 -232.50418 10.24371 2.67564 -232.22629 794.68092
|
|
2190.0000 -239.72125 -231.75948 7.96177 2.69640 -231.78488 799.63893
|
|
2195.0000 -240.86664 -231.17074 9.69590 2.69001 -231.92085 775.68960
|
|
2200.0000 -243.14788 -233.49838 9.64950 2.66784 -232.39197 789.65219
|
|
2205.0000 -243.53266 -234.17825 9.35441 2.60559 -233.71533 760.54329
|
|
2210.0000 -242.35006 -233.13440 9.21566 2.62188 -233.36895 793.68054
|
|
2215.0000 -242.41392 -232.34439 10.06953 2.64505 -232.87644 790.68544
|
|
2220.0000 -244.04952 -233.16139 10.88813 2.60912 -233.64030 759.55251
|
|
2225.0000 -242.70325 -233.63527 9.06798 2.62764 -233.24665 752.75746
|
|
2230.0000 -241.92050 -230.60540 11.31510 2.69600 -231.79340 805.59251
|
|
2235.0000 -242.00469 -231.51124 10.49345 2.73602 -230.94282 847.34434
|
|
2240.0000 -242.49200 -232.62013 9.87187 2.68561 -232.01432 824.55761
|
|
2245.0000 -242.52859 -234.01130 8.51729 2.59624 -233.91399 763.11334
|
|
2250.0000 -243.79154 -233.38422 10.40732 2.64452 -232.88777 794.21760
|
|
FREEZING PROCESS: loop number 10 T-loop= 778.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 778.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.80235 -0.05761 -4.33589
|
|
force_rgl> df(natom) 1.19287 -0.30013 1.91962
|
|
2255.0000 -243.90595 -233.03304 10.87291 2.62005 -233.40793 754.12256
|
|
2260.0000 -242.21201 -233.11348 9.09853 2.61452 -233.52543 757.70249
|
|
2265.0000 -244.92775 -233.37816 11.54959 2.65874 -232.58550 790.74386
|
|
2270.0000 -243.03324 -234.25354 8.77970 2.58538 -234.14491 752.91492
|
|
2275.0000 -243.70399 -234.78281 8.92117 2.55449 -234.80140 743.91421
|
|
2280.0000 -243.83619 -234.65764 9.17855 2.58066 -234.24514 758.57194
|
|
2285.0000 -244.51305 -234.91281 9.60024 2.56463 -234.58589 721.96191
|
|
2290.0000 -242.87189 -234.20405 8.66784 2.58880 -234.07221 733.80590
|
|
2295.0000 -243.30443 -233.00301 10.30142 2.62752 -233.24902 764.44354
|
|
2300.0000 -241.69118 -231.19722 10.49396 2.70996 -231.49667 796.36272
|
|
2305.0000 -244.06540 -234.70984 9.35557 2.61208 -233.57741 738.75789
|
|
2310.0000 -243.67964 -235.25148 8.42816 2.55260 -234.84167 727.86439
|
|
2315.0000 -244.24749 -235.16425 9.08324 2.54106 -235.08690 697.66565
|
|
2320.0000 -242.28264 -232.38077 9.90187 2.60549 -233.71734 760.21953
|
|
2325.0000 -243.70839 -233.65035 10.05804 2.62443 -233.31486 773.41492
|
|
2330.0000 -242.54271 -233.18106 9.36165 2.63409 -233.10944 758.22265
|
|
2335.0000 -241.79787 -232.93927 8.85859 2.63319 -233.12854 775.93074
|
|
2340.0000 -243.21643 -233.06950 10.14692 2.65330 -232.70108 774.54431
|
|
2345.0000 -241.78074 -232.79487 8.98588 2.64574 -232.86177 767.78301
|
|
2350.0000 -243.67184 -233.86458 9.80726 2.59575 -233.92442 754.13518
|
|
2355.0000 -242.84040 -232.40388 10.43652 2.63361 -233.11963 775.56745
|
|
2360.0000 -242.66604 -232.34164 10.32440 2.65291 -232.70935 789.66945
|
|
2365.0000 -243.95777 -234.96885 8.98891 2.60434 -233.74181 757.15245
|
|
2370.0000 -244.09980 -234.63549 9.46432 2.55064 -234.88320 711.30897
|
|
2375.0000 -242.15481 -232.48735 9.66746 2.60640 -233.69810 762.95348
|
|
2380.0000 -243.36719 -235.65597 7.71122 2.57909 -234.27857 745.66096
|
|
2385.0000 -242.17986 -232.91029 9.26957 2.60850 -233.65338 780.23536
|
|
2390.0000 -242.31157 -232.31348 9.99809 2.64097 -232.96330 775.93103
|
|
2395.0000 -243.35487 -233.46645 9.88842 2.70926 -231.51166 824.72448
|
|
2400.0000 -242.84135 -233.88419 8.95716 2.61795 -233.45248 764.53777
|
|
2405.0000 -243.47980 -234.98841 8.49139 2.57140 -234.44199 723.92205
|
|
2410.0000 -244.70846 -234.36457 10.34389 2.59546 -233.93049 754.25424
|
|
2415.0000 -245.39676 -236.43867 8.95809 2.51470 -235.64724 716.63150
|
|
2420.0000 -245.47065 -235.91635 9.55430 2.50552 -235.84232 706.50392
|
|
2425.0000 -243.15116 -233.67578 9.47538 2.52400 -235.44959 714.91587
|
|
2430.0000 -243.13115 -233.92418 9.20698 2.65570 -232.65013 789.17914
|
|
2435.0000 -242.74718 -234.01918 8.72800 2.61031 -233.61491 746.09921
|
|
2440.0000 -243.70200 -233.30237 10.39963 2.59750 -233.88723 748.95436
|
|
2445.0000 -243.57652 -233.67820 9.89831 2.64313 -232.91729 796.68801
|
|
2450.0000 -242.92804 -233.58809 9.33995 2.58158 -234.22561 747.75330
|
|
2455.0000 -243.31758 -233.52520 9.79237 2.62822 -233.23429 766.21293
|
|
2460.0000 -243.40173 -233.52295 9.87877 2.56082 -234.66700 721.45456
|
|
2465.0000 -241.76245 -232.50792 9.25453 2.64416 -232.89547 780.18154
|
|
2470.0000 -242.07919 -233.42582 8.65338 2.64259 -232.92885 771.18207
|
|
2475.0000 -243.38612 -233.21667 10.16944 2.62626 -233.27585 779.32361
|
|
2480.0000 -242.15454 -233.72527 8.42928 2.62361 -233.33219 764.79394
|
|
2485.0000 -243.34422 -233.12094 10.22327 2.59271 -233.98906 711.98749
|
|
2490.0000 -242.96811 -231.91413 11.05398 2.66833 -232.38172 774.76631
|
|
2495.0000 -244.33703 -233.96028 10.37676 2.60280 -233.77458 739.18988
|
|
2500.0000 -244.87822 -235.73724 9.14098 2.53731 -235.16669 712.64645
|
|
FREEZING PROCESS: loop number 11 T-loop= 753.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 753.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.25927 0.26543 -1.08312
|
|
force_rgl> df(natom) -2.43306 2.08975 -0.67391
|
|
2505.0000 -243.97422 -235.23882 8.73541 2.51675 -235.60366 692.13761
|
|
2510.0000 -244.75429 -236.11683 8.63747 2.52483 -235.43197 706.95568
|
|
2515.0000 -244.43392 -235.73321 8.70070 2.54074 -235.09380 720.66042
|
|
2520.0000 -243.11453 -234.77736 8.33716 2.59432 -233.95479 736.55471
|
|
2525.0000 -242.90442 -233.73142 9.17300 2.58459 -234.16159 736.93826
|
|
2530.0000 -242.75163 -233.78224 8.96938 2.58850 -234.07847 759.04597
|
|
2535.0000 -243.77975 -235.39197 8.38778 2.53877 -235.13556 733.19377
|
|
2540.0000 -244.51747 -235.56315 8.95432 2.57506 -234.36420 730.44894
|
|
2545.0000 -245.09350 -236.10446 8.98904 2.49641 -236.03600 697.56665
|
|
2550.0000 -244.10674 -236.37744 7.72930 2.52139 -235.50507 683.25832
|
|
2555.0000 -244.45252 -235.15473 9.29779 2.49325 -236.10315 658.46450
|
|
2560.0000 -242.17573 -233.85556 8.32017 2.56058 -234.67192 721.38757
|
|
2565.0000 -244.35433 -235.20954 9.14479 2.57154 -234.43904 726.22199
|
|
2570.0000 -243.43446 -233.78204 9.65242 2.54351 -235.03492 699.39062
|
|
2575.0000 -244.05971 -235.03458 9.02513 2.58807 -234.08771 724.89751
|
|
2580.0000 -241.83982 -231.61017 10.22964 2.61709 -233.47090 753.51652
|
|
2585.0000 -242.81844 -232.38171 10.43674 2.69380 -231.84022 808.05649
|
|
2590.0000 -243.32987 -233.55408 9.77579 2.60277 -233.77525 734.36448
|
|
2595.0000 -243.68756 -234.19701 9.49055 2.60413 -233.74627 759.40151
|
|
2600.0000 -242.97087 -233.99091 8.97995 2.58823 -234.08417 731.10588
|
|
2605.0000 -242.43525 -232.38800 10.04725 2.59565 -233.92647 746.42554
|
|
2610.0000 -243.24117 -233.45671 9.78446 2.64022 -232.97926 794.09297
|
|
2615.0000 -242.28354 -232.40170 9.88184 2.72047 -231.27327 832.99001
|
|
2620.0000 -244.71818 -234.87839 9.83980 2.63813 -233.02360 781.14359
|
|
2625.0000 -243.82383 -234.81465 9.00918 2.55963 -234.69215 722.24800
|
|
2630.0000 -241.77349 -231.55793 10.21556 2.63812 -233.02388 767.15910
|
|
2635.0000 -242.86568 -232.64705 10.21864 2.68012 -232.13113 797.73768
|
|
2640.0000 -243.27849 -232.69764 10.58086 2.65431 -232.67973 783.15014
|
|
2645.0000 -241.96698 -231.98152 9.98547 2.67054 -232.33468 780.30290
|
|
2650.0000 -243.28767 -233.59602 9.69165 2.61579 -233.49845 758.11681
|
|
2655.0000 -242.84691 -232.83207 10.01484 2.64037 -232.97589 760.26628
|
|
2660.0000 -241.64871 -230.04090 11.60781 2.70664 -231.56733 795.49899
|
|
2665.0000 -242.76063 -232.74528 10.01535 2.69224 -231.87342 818.52934
|
|
2670.0000 -244.00285 -234.41939 9.58346 2.60199 -233.79169 757.46072
|
|
2675.0000 -244.36168 -233.80162 10.56007 2.61507 -233.51372 761.39915
|
|
2680.0000 -242.20985 -233.27648 8.93337 2.61892 -233.43198 784.93288
|
|
2685.0000 -243.62560 -233.65899 9.96661 2.60639 -233.69817 757.30821
|
|
2690.0000 -242.76751 -233.29759 9.46992 2.61059 -233.60906 760.59076
|
|
2695.0000 -243.64096 -234.39434 9.24662 2.59946 -233.84553 748.58042
|
|
2700.0000 -241.69961 -232.92453 8.77508 2.61462 -233.52326 768.53603
|
|
2705.0000 -242.35203 -233.32986 9.02218 2.63707 -233.04609 757.97073
|
|
2710.0000 -245.01270 -235.94774 9.06496 2.54203 -235.06640 722.13640
|
|
2715.0000 -243.34235 -233.48664 9.85570 2.56241 -234.63317 732.44413
|
|
2720.0000 -243.72107 -234.79869 8.92238 2.56378 -234.60398 724.71476
|
|
2725.0000 -242.92712 -233.81176 9.11536 2.58536 -234.14529 741.69783
|
|
2730.0000 -243.90407 -234.76926 9.13481 2.59468 -233.94714 730.63970
|
|
2735.0000 -242.95674 -232.91435 10.04239 2.61318 -233.55385 756.13219
|
|
2740.0000 -242.02458 -233.06545 8.95913 2.64080 -232.96693 777.06830
|
|
2745.0000 -243.72122 -234.14768 9.57354 2.64798 -232.81428 801.81336
|
|
2750.0000 -241.62058 -231.90998 9.71060 2.61211 -233.57676 747.86250
|
|
FREEZING PROCESS: loop number 12 T-loop= 728.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 728.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.97663 0.41465 1.14120
|
|
force_rgl> df(natom) -3.18789 0.35350 -0.76450
|
|
2755.0000 -243.19864 -233.61066 9.58798 2.63880 -233.00935 776.26089
|
|
2760.0000 -243.41055 -234.49198 8.91857 2.60673 -233.69094 750.17740
|
|
2765.0000 -243.57649 -235.22730 8.34919 2.55096 -234.87650 700.10023
|
|
2770.0000 -243.65452 -234.31620 9.33833 2.53561 -235.20285 707.82548
|
|
2775.0000 -243.13058 -234.17541 8.95516 2.57189 -234.43161 733.84331
|
|
2780.0000 -242.87054 -233.28706 9.58349 2.64359 -232.90747 781.29556
|
|
2785.0000 -243.81729 -235.85510 7.96220 2.60116 -233.80944 762.46956
|
|
2790.0000 -245.38048 -235.62781 9.75266 2.49951 -235.97016 710.73134
|
|
2795.0000 -244.95131 -235.47168 9.47964 2.52472 -235.43422 705.75101
|
|
2800.0000 -243.18388 -234.85042 8.33346 2.55085 -234.87881 715.87896
|
|
2805.0000 -244.26683 -235.23457 9.03225 2.52937 -235.33538 715.04697
|
|
2810.0000 -243.98496 -234.40083 9.58413 2.53406 -235.23574 722.30570
|
|
2815.0000 -244.26253 -234.69559 9.56694 2.56308 -234.61895 740.40670
|
|
2820.0000 -242.35543 -232.64137 9.71406 2.62316 -233.34169 776.02322
|
|
2825.0000 -244.68347 -234.84091 9.84255 2.62776 -233.24404 772.65643
|
|
2830.0000 -243.60748 -235.25709 8.35039 2.52517 -235.42464 716.18877
|
|
2835.0000 -244.75265 -234.84254 9.91011 2.54095 -235.08918 706.42071
|
|
2840.0000 -244.60381 -236.02404 8.57976 2.53144 -235.29134 705.45659
|
|
2845.0000 -244.65106 -235.20808 9.44298 2.53892 -235.13247 726.21322
|
|
2850.0000 -244.47050 -236.26517 8.20533 2.51897 -235.55647 720.18962
|
|
2855.0000 -245.68942 -237.68745 8.00197 2.44185 -237.19578 655.09889
|
|
2860.0000 -242.72244 -234.38285 8.33959 2.50669 -235.81754 701.68697
|
|
2865.0000 -243.62280 -233.55415 10.06865 2.63122 -233.17056 767.72919
|
|
2870.0000 -245.08140 -236.51618 8.56522 2.53869 -235.13721 727.89990
|
|
2875.0000 -245.63197 -236.22344 9.40853 2.47708 -236.44697 685.58736
|
|
2880.0000 -245.71078 -235.63786 10.07292 2.51606 -235.61821 702.49593
|
|
2885.0000 -244.92059 -235.76719 9.15340 2.51071 -235.73214 706.71854
|
|
2890.0000 -243.86394 -234.02377 9.84017 2.53189 -235.28174 727.76996
|
|
2895.0000 -243.37889 -233.02195 10.35694 2.59554 -233.92887 753.56741
|
|
2900.0000 -242.83361 -232.92616 9.90745 2.61429 -233.53025 752.33207
|
|
2905.0000 -242.09521 -232.86246 9.23274 2.64435 -232.89146 798.29343
|
|
2910.0000 -240.11242 -231.15079 8.96163 2.63300 -233.13264 746.74101
|
|
2915.0000 -242.00020 -232.00066 9.99954 2.73921 -230.87493 812.51547
|
|
2920.0000 -241.12125 -231.56750 9.55376 2.69379 -231.84046 792.45173
|
|
2925.0000 -242.94294 -232.30283 10.64011 2.69992 -231.71011 793.42994
|
|
2930.0000 -240.96332 -232.37172 8.59160 2.67776 -232.18118 795.98942
|
|
2935.0000 -242.70675 -234.00842 8.69833 2.64156 -232.95069 758.39108
|
|
2940.0000 -244.39158 -234.03965 10.35193 2.60096 -233.81359 729.14875
|
|
2945.0000 -243.53870 -233.95159 9.58711 2.57461 -234.37387 726.58048
|
|
2950.0000 -242.90835 -233.54111 9.36723 2.57181 -234.43328 732.53735
|
|
2955.0000 -243.91850 -234.69679 9.22171 2.61030 -233.61512 771.01087
|
|
2960.0000 -243.63476 -234.92911 8.70565 2.56276 -234.62564 725.73228
|
|
2965.0000 -244.11153 -234.66162 9.44991 2.56179 -234.64627 719.17431
|
|
2970.0000 -244.06130 -233.74783 10.31347 2.58678 -234.11516 748.51637
|
|
2975.0000 -244.96087 -236.04422 8.91664 2.53558 -235.20330 725.88865
|
|
2980.0000 -244.68255 -235.77184 8.91071 2.52536 -235.42060 733.61647
|
|
2985.0000 -244.94670 -234.82691 10.11979 2.54909 -234.91628 732.82157
|
|
2990.0000 -245.92086 -235.94150 9.97936 2.51119 -235.72191 704.94837
|
|
2995.0000 -245.28446 -236.24928 9.03518 2.46713 -236.65832 686.98887
|
|
3000.0000 -243.59780 -235.53784 8.05996 2.52150 -235.50269 705.35810
|
|
FREEZING PROCESS: loop number 13 T-loop= 703.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 703.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.19024 -1.41949 -1.21490
|
|
force_rgl> df(natom) -0.50021 -2.28137 0.09425
|
|
3005.0000 -244.30908 -234.36432 9.94476 2.54406 -235.02312 716.97147
|
|
3010.0000 -244.57302 -235.33493 9.23809 2.55859 -234.71422 735.15944
|
|
3015.0000 -244.52568 -235.22989 9.29579 2.52014 -235.53161 722.81671
|
|
3020.0000 -246.36215 -236.66976 9.69240 2.54191 -235.06875 711.49835
|
|
3025.0000 -243.05361 -235.28671 7.76691 2.51047 -235.73705 682.68822
|
|
3030.0000 -244.46171 -234.94850 9.51321 2.58669 -234.11711 749.74099
|
|
3035.0000 -244.36124 -235.58115 8.78009 2.53245 -235.26991 732.53496
|
|
3040.0000 -245.43176 -235.80006 9.63170 2.54608 -234.98020 731.57472
|
|
3045.0000 -244.83061 -236.20316 8.62745 2.49720 -236.01921 706.69335
|
|
3050.0000 -245.76314 -238.13180 7.63134 2.41667 -237.73104 657.41977
|
|
3055.0000 -245.31056 -236.37566 8.93490 2.43572 -237.32596 655.06053
|
|
3060.0000 -245.39463 -236.33719 9.05744 2.44462 -237.13675 665.18350
|
|
3065.0000 -245.16888 -236.07044 9.09844 2.44695 -237.08723 674.07025
|
|
3070.0000 -243.41326 -235.77442 7.63884 2.51128 -235.72002 681.09334
|
|
3075.0000 -243.73061 -234.47956 9.25104 2.59507 -233.93877 754.01835
|
|
3080.0000 -245.20751 -237.27840 7.92911 2.46477 -236.70854 672.15336
|
|
3085.0000 -244.37656 -236.89242 7.48414 2.46146 -236.77891 651.60308
|
|
3090.0000 -243.55797 -234.52895 9.02902 2.50565 -235.83956 680.36422
|
|
3095.0000 -244.64205 -235.44861 9.19344 2.53864 -235.13828 727.53684
|
|
3100.0000 -243.95624 -236.15784 7.79840 2.49178 -236.13445 673.57996
|
|
3105.0000 -244.54738 -236.18355 8.36382 2.52390 -235.45171 691.83659
|
|
3110.0000 -244.39381 -236.04387 8.34994 2.49844 -235.99292 688.97324
|
|
3115.0000 -244.08488 -235.18324 8.90165 2.49485 -236.06911 681.83693
|
|
3120.0000 -245.63705 -237.43866 8.19839 2.50972 -235.75318 715.53243
|
|
3125.0000 -246.05304 -236.98535 9.06770 2.46171 -236.77356 686.74079
|
|
3130.0000 -245.21012 -236.53466 8.67546 2.42446 -237.56547 656.47750
|
|
3135.0000 -244.39875 -236.27755 8.12120 2.50087 -235.94113 681.12509
|
|
3140.0000 -243.40508 -235.06491 8.34017 2.53395 -235.23795 705.75640
|
|
3145.0000 -245.71671 -236.95819 8.75852 2.49421 -236.08284 703.51440
|
|
3150.0000 -244.62434 -237.02710 7.59724 2.44696 -237.08713 665.93994
|
|
3155.0000 -245.54067 -236.17695 9.36372 2.44923 -237.03885 658.28578
|
|
3160.0000 -243.90421 -234.47709 9.42712 2.56833 -234.50718 748.82487
|
|
3165.0000 -243.10474 -235.81320 7.29154 2.54857 -234.92724 690.57312
|
|
3170.0000 -244.15739 -235.76252 8.39488 2.52951 -235.33233 694.38377
|
|
3175.0000 -245.41211 -236.60150 8.81061 2.46229 -236.76120 663.96357
|
|
3180.0000 -245.06018 -236.74760 8.31258 2.49366 -236.09449 686.11333
|
|
3185.0000 -243.73726 -235.88977 7.84749 2.48877 -236.19834 671.88175
|
|
3190.0000 -243.85651 -234.98425 8.87226 2.53332 -235.25148 710.21142
|
|
3195.0000 -244.07619 -235.55384 8.52236 2.51728 -235.59232 697.61501
|
|
3200.0000 -243.89778 -234.68553 9.21226 2.50550 -235.84285 709.31770
|
|
3205.0000 -243.41042 -234.75170 8.65872 2.54898 -234.91849 734.72968
|
|
3210.0000 -242.53331 -234.12638 8.40693 2.59979 -233.83863 755.48564
|
|
3215.0000 -242.16914 -233.56577 8.60337 2.59340 -233.97427 749.27007
|
|
3220.0000 -242.82269 -232.70179 10.12090 2.57285 -234.41122 723.31088
|
|
3225.0000 -244.24576 -234.99341 9.25235 2.56957 -234.48093 717.24289
|
|
3230.0000 -243.19485 -234.65560 8.53925 2.56769 -234.52081 718.74668
|
|
3235.0000 -243.31007 -235.26181 8.04826 2.54370 -235.03083 713.33111
|
|
3240.0000 -242.18821 -232.54999 9.63822 2.56418 -234.59540 724.26720
|
|
3245.0000 -243.36670 -233.50615 9.86055 2.62243 -233.35734 746.78392
|
|
3250.0000 -244.32949 -234.10844 10.22105 2.60433 -233.74215 728.41325
|
|
FREEZING PROCESS: loop number 14 T-loop= 678.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 678.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.65002 2.49784 -0.22460
|
|
force_rgl> df(natom) -2.00790 3.61035 -2.48828
|
|
3255.0000 -243.80031 -233.85937 9.94093 2.58365 -234.18169 749.84335
|
|
3260.0000 -244.30467 -235.68087 8.62379 2.52514 -235.42523 701.45804
|
|
3265.0000 -245.56044 -235.90318 9.65725 2.51065 -235.73340 694.85261
|
|
3270.0000 -245.67087 -237.14281 8.52806 2.48282 -236.32486 690.34545
|
|
3275.0000 -245.54401 -236.85842 8.68559 2.49844 -235.99281 719.90259
|
|
3280.0000 -246.66186 -238.75490 7.90696 2.39858 -238.11539 650.21009
|
|
3285.0000 -246.56738 -238.46526 8.10212 2.38944 -238.30982 622.28543
|
|
3290.0000 -245.06288 -237.13916 7.92372 2.41904 -237.68052 647.61722
|
|
3295.0000 -245.59444 -236.59533 8.99911 2.47486 -236.49410 663.50271
|
|
3300.0000 -245.47917 -237.33107 8.14809 2.44611 -237.10525 662.53425
|
|
3305.0000 -245.57211 -236.48864 9.08347 2.45210 -236.97785 689.24930
|
|
3310.0000 -245.35739 -236.64570 8.71169 2.47190 -236.55700 676.50232
|
|
3315.0000 -245.83724 -237.57743 8.25981 2.41018 -237.86902 657.56147
|
|
3320.0000 -245.34558 -235.65455 9.69103 2.46012 -236.80746 677.96115
|
|
3325.0000 -246.30911 -237.72466 8.58445 2.49840 -235.99375 705.39721
|
|
3330.0000 -246.93901 -237.63464 9.30437 2.38028 -238.50449 655.29040
|
|
3335.0000 -245.31242 -237.37869 7.93373 2.43350 -237.37320 655.55805
|
|
3340.0000 -245.65840 -236.66433 8.99407 2.42177 -237.62247 655.29951
|
|
3345.0000 -245.80012 -238.66139 7.13873 2.41447 -237.77764 644.59258
|
|
3350.0000 -248.23567 -240.38572 7.84995 2.32549 -239.66901 604.26853
|
|
3355.0000 -246.96622 -239.04479 7.92143 2.33388 -239.49084 633.05904
|
|
3360.0000 -245.91641 -237.39558 8.52083 2.34932 -239.16259 633.11589
|
|
3365.0000 -246.20764 -238.69035 7.51728 2.36769 -238.77210 632.03822
|
|
3370.0000 -247.18239 -239.42151 7.76088 2.32813 -239.61294 627.00935
|
|
3375.0000 -246.83628 -239.12321 7.71308 2.33493 -239.46851 633.83879
|
|
3380.0000 -245.75941 -236.91586 8.84355 2.39207 -238.25390 657.70637
|
|
3385.0000 -245.36791 -237.81200 7.55590 2.44704 -237.08532 666.19477
|
|
3390.0000 -245.98031 -238.08717 7.89313 2.40898 -237.89432 643.81782
|
|
3395.0000 -246.51784 -238.06269 8.45515 2.40916 -237.89058 655.91823
|
|
3400.0000 -247.29043 -239.33750 7.95293 2.39885 -238.10967 659.90859
|
|
3405.0000 -246.48989 -238.44178 8.04811 2.34839 -239.18231 630.31251
|
|
3410.0000 -247.72846 -240.01113 7.71734 2.33784 -239.40665 622.30318
|
|
3415.0000 -247.48125 -239.12291 8.35834 2.30092 -240.19136 598.54777
|
|
3420.0000 -247.37851 -239.50491 7.87360 2.38420 -238.42111 630.61098
|
|
3425.0000 -244.36774 -236.57750 7.79024 2.37949 -238.52134 599.54924
|
|
3430.0000 -246.13543 -238.58994 7.54549 2.42501 -237.55364 649.48210
|
|
3435.0000 -245.43284 -238.62820 6.80463 2.36581 -238.81216 593.99653
|
|
3440.0000 -245.70690 -237.42076 8.28615 2.39547 -238.18170 631.21243
|
|
3445.0000 -245.57095 -237.28391 8.28705 2.43950 -237.24567 662.05150
|
|
3450.0000 -246.32965 -235.94707 10.38258 2.46998 -236.59775 691.64072
|
|
3455.0000 -245.45468 -236.80793 8.64675 2.48928 -236.18755 695.99717
|
|
3460.0000 -246.69103 -239.08597 7.60506 2.41385 -237.79089 646.70130
|
|
3465.0000 -246.33064 -238.25324 8.07740 2.39152 -238.26562 612.79720
|
|
3470.0000 -244.24046 -235.37335 8.86711 2.41462 -237.77450 643.55326
|
|
3475.0000 -243.51470 -234.15294 9.36177 2.55344 -234.82376 752.09596
|
|
3480.0000 -244.23175 -235.16533 9.06642 2.56959 -234.48042 722.42763
|
|
3485.0000 -244.02875 -233.95344 10.07531 2.55400 -234.81183 720.49739
|
|
3490.0000 -243.86440 -235.39690 8.46750 2.55037 -234.88895 699.85584
|
|
3495.0000 -246.03742 -236.47107 9.56635 2.53413 -235.23417 707.02821
|
|
3500.0000 -244.79368 -236.36897 8.42472 2.46757 -236.64903 700.36684
|
|
FREEZING PROCESS: loop number 15 T-loop= 653.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 653.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.14636 -1.03657 -0.47463
|
|
force_rgl> df(natom) -2.35571 -0.53955 0.00055
|
|
3505.0000 -246.41035 -237.65283 8.75752 2.46287 -236.74893 679.19722
|
|
3510.0000 -245.03471 -236.88310 8.15161 2.42062 -237.64690 652.65236
|
|
3515.0000 -245.80101 -238.08703 7.71397 2.42534 -237.54660 649.46012
|
|
3520.0000 -246.65371 -239.73030 6.92342 2.34871 -239.17564 596.63013
|
|
3525.0000 -245.50480 -238.48758 7.01722 2.37446 -238.62812 616.83655
|
|
3530.0000 -246.23748 -239.12112 7.11635 2.38913 -238.31634 617.48797
|
|
3535.0000 -247.15527 -239.73099 7.42429 2.34343 -239.28781 594.92913
|
|
3540.0000 -246.49431 -238.58122 7.91309 2.35472 -239.04776 598.66920
|
|
3545.0000 -245.81198 -236.65472 9.15726 2.44057 -237.22292 657.06663
|
|
3550.0000 -245.97754 -236.74842 9.22912 2.47507 -236.48957 697.83634
|
|
3555.0000 -244.61830 -236.62703 7.99128 2.43194 -237.40646 668.41124
|
|
3560.0000 -247.26260 -238.34124 8.92136 2.44392 -237.15164 672.95635
|
|
3565.0000 -245.71006 -237.24955 8.46051 2.40170 -238.04926 643.86050
|
|
3570.0000 -246.25236 -238.09418 8.15818 2.38677 -238.36648 616.86622
|
|
3575.0000 -246.15094 -239.28022 6.87072 2.39301 -238.23396 626.36909
|
|
3580.0000 -246.85741 -238.95185 7.90556 2.36107 -238.91277 621.39579
|
|
3585.0000 -246.84710 -239.35617 7.49093 2.34935 -239.16193 602.75412
|
|
3590.0000 -247.25112 -239.39190 7.85922 2.35253 -239.09438 610.07482
|
|
3595.0000 -245.88749 -238.97739 6.91010 2.36022 -238.93097 594.11449
|
|
3600.0000 -245.86970 -236.77933 9.09036 2.41925 -237.67612 623.25435
|
|
3605.0000 -245.08735 -236.00976 9.07760 2.50380 -235.87900 693.38594
|
|
3610.0000 -243.34647 -235.88861 7.45785 2.47670 -236.45499 672.60190
|
|
3615.0000 -245.49105 -237.57778 7.91327 2.45178 -236.98474 652.55832
|
|
3620.0000 -244.90439 -237.17633 7.72807 2.43007 -237.44623 648.35002
|
|
3625.0000 -244.82913 -235.69187 9.13726 2.47700 -236.44858 670.19528
|
|
3630.0000 -245.83590 -237.05618 8.77973 2.45303 -236.95800 676.18463
|
|
3635.0000 -245.54899 -236.99431 8.55467 2.44414 -237.14699 662.87319
|
|
3640.0000 -245.81712 -237.16305 8.65407 2.44466 -237.13606 654.91878
|
|
3645.0000 -245.67556 -237.09286 8.58270 2.45270 -236.96520 652.72724
|
|
3650.0000 -246.54345 -238.62968 7.91377 2.40597 -237.95850 645.99876
|
|
3655.0000 -245.60918 -237.50880 8.10038 2.42715 -237.50820 645.62200
|
|
3660.0000 -246.31801 -237.76934 8.54867 2.43150 -237.41568 658.64036
|
|
3665.0000 -247.35012 -238.97798 8.37214 2.40095 -238.06510 646.47344
|
|
3670.0000 -246.77383 -239.08539 7.68844 2.35356 -239.07234 619.01547
|
|
3675.0000 -246.35433 -237.22516 9.12917 2.38190 -238.47012 632.74949
|
|
3680.0000 -246.68269 -237.97437 8.70832 2.43894 -237.25761 671.79875
|
|
3685.0000 -247.18283 -238.67439 8.50844 2.38654 -238.37148 624.53710
|
|
3690.0000 -245.78377 -236.87851 8.90526 2.40913 -237.89116 650.16094
|
|
3695.0000 -246.50179 -238.10178 8.40001 2.47466 -236.49827 675.82721
|
|
3700.0000 -245.76803 -238.01256 7.75547 2.40331 -238.01496 643.07863
|
|
3705.0000 -246.21545 -237.67511 8.54034 2.39725 -238.14372 642.06214
|
|
3710.0000 -246.96158 -238.59124 8.37034 2.43252 -237.39405 701.85190
|
|
3715.0000 -246.16378 -239.17772 6.98606 2.38600 -238.38298 629.15780
|
|
3720.0000 -245.39937 -238.94951 6.44985 2.35942 -238.94795 602.43284
|
|
3725.0000 -245.90216 -237.47368 8.42848 2.39667 -238.15613 627.42877
|
|
3730.0000 -245.85855 -237.70374 8.15481 2.39482 -238.19542 626.65911
|
|
3735.0000 -245.98226 -238.69748 7.28478 2.46000 -236.80998 684.26529
|
|
3740.0000 -246.14852 -238.51880 7.62972 2.36027 -238.92982 605.82953
|
|
3745.0000 -246.20979 -238.31605 7.89374 2.35810 -238.97584 608.67428
|
|
3750.0000 -245.64051 -237.24712 8.39339 2.40918 -237.89025 635.61801
|
|
FREEZING PROCESS: loop number 16 T-loop= 628.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 628.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.11215 0.74393 0.61617
|
|
force_rgl> df(natom) -5.26571 0.89137 2.39675
|
|
3755.0000 -246.43054 -237.68121 8.74933 2.40401 -238.00015 624.47397
|
|
3760.0000 -246.54651 -238.49542 8.05110 2.40832 -237.90845 625.65232
|
|
3765.0000 -245.94341 -238.60150 7.34190 2.37902 -238.53118 620.28307
|
|
3770.0000 -246.79074 -239.56372 7.22702 2.34515 -239.25116 605.35765
|
|
3775.0000 -247.41195 -239.25186 8.16010 2.34837 -239.18281 637.61335
|
|
3780.0000 -248.76090 -242.25207 6.50883 2.29764 -240.26103 582.96571
|
|
3785.0000 -247.16480 -239.31020 7.85459 2.33073 -239.55778 585.37822
|
|
3790.0000 -246.54432 -238.45850 8.08582 2.35153 -239.11552 614.89564
|
|
3795.0000 -245.21692 -237.94799 7.26893 2.41512 -237.76391 656.79153
|
|
3800.0000 -244.77438 -236.67911 8.09528 2.42628 -237.52680 667.57236
|
|
3805.0000 -246.92691 -239.78150 7.14541 2.39632 -238.16344 632.64764
|
|
3810.0000 -248.00351 -239.86121 8.14231 2.32680 -239.64119 603.08826
|
|
3815.0000 -245.36082 -237.61705 7.74377 2.35831 -238.97150 642.36738
|
|
3820.0000 -246.99623 -237.84590 9.15033 2.38427 -238.41972 663.96633
|
|
3825.0000 -247.57880 -239.75940 7.81940 2.35283 -239.08797 635.09459
|
|
3830.0000 -247.83502 -240.00823 7.82678 2.31446 -239.90353 589.80194
|
|
3835.0000 -246.16535 -238.50108 7.66427 2.34462 -239.26247 608.74206
|
|
3840.0000 -246.41858 -239.24711 7.17146 2.35116 -239.12356 624.03107
|
|
3845.0000 -246.97816 -238.50632 8.47185 2.34639 -239.22485 609.45305
|
|
3850.0000 -248.05496 -239.80386 8.25110 2.36286 -238.87479 606.90887
|
|
3855.0000 -246.43953 -238.12120 8.31834 2.37382 -238.64170 614.75181
|
|
3860.0000 -246.49853 -239.06257 7.43596 2.34750 -239.20125 598.14291
|
|
3865.0000 -246.75073 -239.14031 7.61042 2.36411 -238.84814 607.95743
|
|
3870.0000 -246.56042 -237.95193 8.60850 2.37039 -238.71465 617.38796
|
|
3875.0000 -245.43167 -237.09392 8.33775 2.44674 -237.09177 660.86254
|
|
3880.0000 -245.24980 -237.37687 7.87293 2.43142 -237.41746 649.63533
|
|
3885.0000 -245.91869 -237.98053 7.93815 2.40292 -238.02331 629.94736
|
|
3890.0000 -244.40446 -236.68679 7.71767 2.41404 -237.78678 628.32834
|
|
3895.0000 -244.65949 -236.80786 7.85163 2.50107 -235.93691 690.73316
|
|
3900.0000 -244.69976 -237.31784 7.38192 2.46155 -236.77695 661.64213
|
|
3905.0000 -247.33876 -239.00664 8.33212 2.41140 -237.84290 655.89551
|
|
3910.0000 -246.55443 -238.49803 8.05639 2.35209 -239.10379 595.64353
|
|
3915.0000 -247.78049 -239.69528 8.08521 2.37085 -238.70482 614.58386
|
|
3920.0000 -247.35907 -238.71077 8.64830 2.36331 -238.86511 624.98959
|
|
3925.0000 -246.39349 -237.38292 9.01057 2.41586 -237.74828 654.67833
|
|
3930.0000 -245.84627 -237.66838 8.17789 2.42827 -237.48446 647.01691
|
|
3935.0000 -246.78616 -237.69827 9.08789 2.40513 -237.97624 638.73954
|
|
3940.0000 -246.07171 -238.19386 7.87784 2.44972 -237.02853 671.36614
|
|
3945.0000 -246.76342 -238.91990 7.84352 2.40921 -237.88951 645.51577
|
|
3950.0000 -245.52932 -237.47545 8.05387 2.40659 -237.94513 641.63373
|
|
3955.0000 -247.02429 -240.19829 6.82600 2.35035 -239.14071 621.83114
|
|
3960.0000 -247.13954 -238.70245 8.43709 2.33860 -239.39033 624.80861
|
|
3965.0000 -245.63297 -238.22977 7.40321 2.39368 -238.21971 642.94829
|
|
3970.0000 -244.76990 -236.96358 7.80632 2.39699 -238.14920 611.19919
|
|
3975.0000 -246.27034 -239.17435 7.09599 2.41917 -237.67792 638.38150
|
|
3980.0000 -247.13870 -238.61522 8.52349 2.36421 -238.84599 608.72569
|
|
3985.0000 -246.27631 -238.04635 8.22996 2.37815 -238.54982 618.61367
|
|
3990.0000 -245.34903 -238.47260 6.87643 2.37184 -238.68393 625.21302
|
|
3995.0000 -244.82928 -235.90766 8.92163 2.45078 -237.00587 655.25135
|
|
4000.0000 -246.99854 -237.20664 9.79190 2.47034 -236.59018 685.78086
|
|
FREEZING PROCESS: loop number 17 T-loop= 603.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 603.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.34599 -1.76060 -1.06398
|
|
force_rgl> df(natom) -0.11298 1.03319 4.69368
|
|
4005.0000 -246.59238 -238.64785 7.94453 2.34546 -239.24452 597.32261
|
|
4010.0000 -247.52759 -239.75182 7.77577 2.35612 -239.01810 603.62817
|
|
4015.0000 -246.47060 -239.74580 6.72480 2.32197 -239.74391 574.74461
|
|
4020.0000 -247.25246 -240.24963 7.00282 2.32709 -239.63516 597.26219
|
|
4025.0000 -246.64402 -239.71579 6.92823 2.31471 -239.89833 578.28962
|
|
4030.0000 -247.15680 -238.78778 8.36903 2.36040 -238.92699 601.43998
|
|
4035.0000 -247.50756 -240.22150 7.28607 2.32333 -239.71509 583.88396
|
|
4040.0000 -245.86542 -238.19848 7.66693 2.31907 -239.80554 584.30709
|
|
4045.0000 -246.74042 -239.57446 7.16597 2.38372 -238.43140 630.16442
|
|
4050.0000 -245.55482 -237.22502 8.32980 2.37178 -238.68518 612.04131
|
|
4055.0000 -245.01609 -237.00746 8.00863 2.44648 -237.09742 643.95341
|
|
4060.0000 -245.97259 -238.32599 7.64661 2.40603 -237.95712 645.02494
|
|
4065.0000 -246.74335 -239.47694 7.26642 2.34445 -239.26617 591.92793
|
|
4070.0000 -248.63416 -239.89904 8.73512 2.32565 -239.66560 603.31551
|
|
4075.0000 -247.74325 -240.71269 7.03056 2.33014 -239.57027 596.33764
|
|
4080.0000 -247.69614 -239.82570 7.87044 2.28709 -240.48541 566.32431
|
|
4085.0000 -246.65810 -240.05468 6.60341 2.33062 -239.56013 599.39985
|
|
4090.0000 -247.79058 -239.33594 8.45464 2.32852 -239.60470 596.14403
|
|
4095.0000 -248.23879 -240.22358 8.01521 2.31355 -239.92283 590.65422
|
|
4100.0000 -246.36833 -239.54854 6.81979 2.34150 -239.32883 601.12455
|
|
4105.0000 -247.89085 -240.38686 7.50399 2.30790 -240.04304 597.51286
|
|
4110.0000 -248.13515 -240.93731 7.19784 2.30472 -240.11068 581.82815
|
|
4115.0000 -247.34009 -240.84601 6.49408 2.27327 -240.77913 555.80349
|
|
4120.0000 -246.81714 -238.29185 8.52530 2.30567 -240.09030 577.46564
|
|
4125.0000 -245.49333 -237.31477 8.17856 2.41843 -237.69357 656.26251
|
|
4130.0000 -247.45431 -240.28770 7.16661 2.37932 -238.52497 611.22365
|
|
4135.0000 -247.96264 -240.81170 7.15094 2.27046 -240.83885 558.61301
|
|
4140.0000 -246.88342 -238.84648 8.03694 2.28327 -240.56652 554.95031
|
|
4145.0000 -245.84204 -238.26334 7.57871 2.36336 -238.86412 624.62614
|
|
4150.0000 -247.73646 -239.20994 8.52652 2.35946 -238.94694 615.54411
|
|
4155.0000 -247.18536 -239.16131 8.02405 2.34504 -239.25347 599.41096
|
|
4160.0000 -247.27219 -239.74692 7.52527 2.36179 -238.89743 605.69181
|
|
4165.0000 -249.08992 -241.24807 7.84185 2.28390 -240.55319 562.77744
|
|
4170.0000 -248.25815 -241.19204 7.06611 2.25446 -241.17886 555.02224
|
|
4175.0000 -246.76550 -240.18761 6.57788 2.30440 -240.11732 589.27415
|
|
4180.0000 -246.17341 -239.61326 6.56015 2.30437 -240.11806 583.70673
|
|
4185.0000 -246.50633 -238.07143 8.43490 2.36898 -238.74465 610.57758
|
|
4190.0000 -244.87260 -237.17491 7.69768 2.42036 -237.65250 647.15167
|
|
4195.0000 -244.34262 -236.70894 7.63367 2.45193 -236.98143 669.65261
|
|
4200.0000 -244.92753 -236.02438 8.90315 2.46396 -236.72581 666.56966
|
|
4205.0000 -245.27239 -236.81803 8.45436 2.45104 -237.00036 660.10036
|
|
4210.0000 -245.70295 -238.47030 7.23265 2.38956 -238.30732 650.01067
|
|
4215.0000 -247.05225 -239.48529 7.56696 2.36742 -238.77780 607.76126
|
|
4220.0000 -246.60274 -237.77329 8.82946 2.37405 -238.63691 609.93370
|
|
4225.0000 -245.37252 -237.34519 8.02733 2.40628 -237.95179 638.98696
|
|
4230.0000 -248.15227 -240.51451 7.63776 2.36230 -238.88659 619.04323
|
|
4235.0000 -246.83035 -239.77391 7.05644 2.32385 -239.70389 585.79031
|
|
4240.0000 -247.27009 -241.01857 6.25152 2.31834 -239.82102 572.19876
|
|
4245.0000 -246.17435 -238.67732 7.49703 2.32131 -239.75787 567.02410
|
|
4250.0000 -245.97430 -238.21127 7.76303 2.41074 -237.85693 625.91414
|
|
FREEZING PROCESS: loop number 18 T-loop= 578.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 578.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.88830 1.00806 -0.77721
|
|
force_rgl> df(natom) 1.91998 -0.58038 -2.32655
|
|
4255.0000 -246.87148 -239.73526 7.13622 2.35527 -239.03609 604.15734
|
|
4260.0000 -246.24248 -239.31604 6.92644 2.30679 -240.06650 578.72432
|
|
4265.0000 -247.45000 -240.62660 6.82341 2.32430 -239.69443 577.80366
|
|
4270.0000 -247.26609 -239.97871 7.28739 2.29876 -240.23735 553.40980
|
|
4275.0000 -247.40772 -239.71162 7.69611 2.33376 -239.49330 586.50634
|
|
4280.0000 -248.17960 -240.75390 7.42570 2.33613 -239.44287 582.73768
|
|
4285.0000 -248.28424 -241.98198 6.30225 2.22808 -241.73976 526.43540
|
|
4290.0000 -247.32170 -239.58849 7.73320 2.29146 -240.39242 564.28510
|
|
4295.0000 -247.14143 -239.46490 7.67653 2.34253 -239.30684 590.36636
|
|
4300.0000 -248.99418 -241.22115 7.77303 2.27198 -240.80655 565.97074
|
|
4305.0000 -248.07979 -241.14166 6.93813 2.23448 -241.60357 541.62108
|
|
4310.0000 -249.25342 -240.70997 8.54345 2.24865 -241.30244 572.31079
|
|
4315.0000 -248.64020 -240.96794 7.67226 2.28232 -240.58676 603.63878
|
|
4320.0000 -248.43580 -241.90244 6.53336 2.23654 -241.55982 558.35438
|
|
4325.0000 -247.68739 -239.75460 7.93278 2.25796 -241.10449 551.94304
|
|
4330.0000 -248.58522 -240.48868 8.09654 2.30163 -240.17628 613.79660
|
|
4335.0000 -248.64015 -240.99476 7.64540 2.26923 -240.86494 587.26881
|
|
4340.0000 -248.37230 -241.20532 7.16698 2.26687 -240.91516 590.31550
|
|
4345.0000 -247.89384 -239.75974 8.13410 2.29930 -240.22576 615.76126
|
|
4350.0000 -249.77244 -241.23443 8.53801 2.27113 -240.82452 609.88259
|
|
4355.0000 -247.71510 -240.15001 7.56509 2.28489 -240.53215 601.49184
|
|
4360.0000 -248.51382 -240.75086 7.76296 2.28394 -240.55236 608.89048
|
|
4365.0000 -247.93948 -241.08157 6.85791 2.28278 -240.57689 576.66330
|
|
4370.0000 -247.76351 -240.56538 7.19814 2.27028 -240.84274 556.52617
|
|
4375.0000 -245.65743 -238.86967 6.78777 2.32230 -239.73693 593.10980
|
|
4380.0000 -247.10379 -239.15174 7.95204 2.38258 -238.45560 629.58584
|
|
4385.0000 -248.05898 -240.33949 7.71950 2.32140 -239.75603 590.58189
|
|
4390.0000 -247.48593 -239.63580 7.85014 2.34142 -239.33058 601.07887
|
|
4395.0000 -248.43034 -241.00670 7.42363 2.31608 -239.86910 591.15361
|
|
4400.0000 -246.21473 -239.25877 6.95596 2.29515 -240.31395 574.16037
|
|
4405.0000 -247.19586 -239.46836 7.72749 2.35550 -239.03124 606.16187
|
|
4410.0000 -247.00321 -239.56750 7.43571 2.32413 -239.69810 599.90909
|
|
4415.0000 -248.11076 -240.01565 8.09511 2.30445 -240.11631 579.63959
|
|
4420.0000 -248.14163 -240.87991 7.26171 2.31624 -239.86571 585.81530
|
|
4425.0000 -248.18103 -241.06713 7.11390 2.26093 -241.04144 558.78907
|
|
4430.0000 -247.53107 -240.79968 6.73139 2.27557 -240.73030 566.85807
|
|
4435.0000 -248.94353 -241.33632 7.60721 2.25191 -241.23310 568.18184
|
|
4440.0000 -247.71963 -241.49920 6.22043 2.20881 -242.14924 533.25328
|
|
4445.0000 -247.00327 -239.82621 7.17706 2.28325 -240.56702 556.19634
|
|
4450.0000 -248.37637 -241.89444 6.48194 2.28760 -240.47446 566.16709
|
|
4455.0000 -247.82057 -240.88610 6.93447 2.25975 -241.06641 573.12338
|
|
4460.0000 -248.60248 -241.56793 7.03455 2.26952 -240.85874 562.04737
|
|
4465.0000 -248.05102 -241.41052 6.64050 2.22779 -241.74576 524.07793
|
|
4470.0000 -248.07886 -240.58022 7.49864 2.29622 -240.29129 569.52313
|
|
4475.0000 -247.90462 -240.47369 7.43093 2.31574 -239.87639 585.71520
|
|
4480.0000 -246.67501 -239.29701 7.37800 2.30758 -240.04990 570.78869
|
|
4485.0000 -246.35541 -238.23514 8.12026 2.39175 -238.26061 614.93295
|
|
4490.0000 -247.87430 -239.54277 8.33153 2.34520 -239.25022 596.12359
|
|
4495.0000 -247.28105 -239.95131 7.32974 2.33941 -239.37314 596.35201
|
|
4500.0000 -248.02383 -240.18703 7.83679 2.32668 -239.64390 594.30098
|
|
FREEZING PROCESS: loop number 19 T-loop= 553.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 553.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.22703 0.41144 -0.37666
|
|
force_rgl> df(natom) 2.20178 -3.07175 1.79627
|
|
4505.0000 -248.53018 -241.51935 7.01084 2.30743 -240.05304 585.19013
|
|
4510.0000 -249.06489 -241.67962 7.38527 2.23070 -241.68393 543.60832
|
|
4515.0000 -248.71273 -242.63673 6.07600 2.22617 -241.78018 555.34725
|
|
4520.0000 -248.40798 -241.73642 6.67156 2.18801 -242.59146 533.80925
|
|
4525.0000 -249.25274 -242.18762 7.06512 2.20546 -242.22052 533.75161
|
|
4530.0000 -249.36271 -243.05526 6.30745 2.17420 -242.88493 530.94458
|
|
4535.0000 -249.90597 -243.93041 5.97556 2.17849 -242.79372 542.23969
|
|
4540.0000 -249.20001 -242.76299 6.43702 2.16454 -243.09028 536.68846
|
|
4545.0000 -250.59941 -243.22213 7.37728 2.15510 -243.29083 517.01327
|
|
4550.0000 -251.05422 -243.30355 7.75067 2.13153 -243.79191 525.64137
|
|
4555.0000 -250.05551 -243.38370 6.67181 2.15036 -243.39164 537.37920
|
|
4560.0000 -249.62192 -242.48012 7.14180 2.16543 -243.07144 535.46450
|
|
4565.0000 -249.67592 -242.11760 7.55832 2.21719 -241.97108 570.00497
|
|
4570.0000 -249.19464 -242.53427 6.66036 2.19376 -242.46916 533.47964
|
|
4575.0000 -248.94631 -242.47547 6.47084 2.21160 -242.09002 527.36514
|
|
4580.0000 -249.17423 -242.65721 6.51702 2.19061 -242.53612 509.95102
|
|
4585.0000 -249.60692 -241.71050 7.89642 2.22942 -241.71114 543.20275
|
|
4590.0000 -248.21656 -241.01100 7.20556 2.25807 -241.10224 567.23789
|
|
4595.0000 -249.40401 -242.73562 6.66839 2.20666 -242.19494 509.98589
|
|
4600.0000 -248.22477 -241.01022 7.21456 2.23710 -241.54799 532.78067
|
|
4605.0000 -248.51228 -241.97393 6.53835 2.23392 -241.61555 549.46105
|
|
4610.0000 -248.37729 -240.85085 7.52644 2.25375 -241.19394 570.35673
|
|
4615.0000 -248.26550 -241.43562 6.82988 2.24652 -241.34777 555.77353
|
|
4620.0000 -248.24932 -241.19352 7.05580 2.22464 -241.81279 551.50110
|
|
4625.0000 -247.66057 -241.45780 6.20277 2.24134 -241.45787 565.76983
|
|
4630.0000 -249.93850 -242.36937 7.56913 2.22291 -241.84965 558.70589
|
|
4635.0000 -249.55907 -242.57060 6.98848 2.18944 -242.56100 566.86544
|
|
4640.0000 -248.92797 -241.74413 7.18384 2.22362 -241.83451 582.56737
|
|
4645.0000 -250.08970 -242.92422 7.16548 2.17894 -242.78420 560.80445
|
|
4650.0000 -251.42921 -244.99592 6.43329 2.09642 -244.53831 509.62892
|
|
4655.0000 -250.47840 -242.96902 7.50937 2.12438 -243.94400 519.26538
|
|
4660.0000 -251.52360 -244.66990 6.85371 2.14001 -243.61162 526.89973
|
|
4665.0000 -250.17410 -242.60579 7.56831 2.14656 -243.47236 534.01147
|
|
4670.0000 -248.97291 -241.30998 7.66293 2.19094 -242.52921 570.46958
|
|
4675.0000 -249.57851 -241.74007 7.83843 2.22731 -241.75597 573.19614
|
|
4680.0000 -249.25236 -241.71533 7.53703 2.20445 -242.24201 545.38447
|
|
4685.0000 -249.24891 -242.77827 6.47064 2.21614 -241.99356 554.30109
|
|
4690.0000 -249.67043 -242.34921 7.32122 2.18076 -242.74539 551.50136
|
|
4695.0000 -249.64185 -242.91592 6.72593 2.19739 -242.39202 574.89635
|
|
4700.0000 -250.76530 -244.48373 6.28157 2.14192 -243.57119 530.03961
|
|
4705.0000 -250.32172 -243.95906 6.36266 2.09754 -244.51439 499.26388
|
|
4710.0000 -250.20756 -242.77823 7.42933 2.16397 -243.10235 553.72623
|
|
4715.0000 -249.43939 -242.41360 7.02579 2.18505 -242.65438 564.98433
|
|
4720.0000 -250.06249 -242.78602 7.27647 2.20739 -242.17946 571.05670
|
|
4725.0000 -249.26288 -242.92516 6.33772 2.18333 -242.69086 551.83729
|
|
4730.0000 -250.33004 -242.28997 8.04006 2.19338 -242.47728 569.55996
|
|
4735.0000 -250.88724 -244.13204 6.75520 2.14296 -243.54897 537.67183
|
|
4740.0000 -250.42122 -242.87040 7.55081 2.12774 -243.87245 529.71058
|
|
4745.0000 -248.95622 -241.44883 7.50739 2.21357 -242.04818 583.46242
|
|
4750.0000 -248.76842 -242.90055 5.86787 2.20286 -242.27580 571.90644
|
|
FREEZING PROCESS: loop number 20 T-loop= 528.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 528.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.70297 -0.87036 0.68457
|
|
force_rgl> df(natom) -0.99139 -0.49922 -1.88527
|
|
4755.0000 -250.87831 -244.05626 6.82205 2.12180 -243.99874 516.72081
|
|
4760.0000 -250.62023 -243.42921 7.19102 2.15287 -243.33832 546.86209
|
|
4765.0000 -249.89252 -243.50048 6.39204 2.12038 -244.02900 526.69470
|
|
4770.0000 -250.02332 -243.74645 6.27687 2.15902 -243.20764 530.48932
|
|
4775.0000 -249.00688 -242.95356 6.05332 2.15502 -243.29262 529.04817
|
|
4780.0000 -249.10017 -242.19126 6.90891 2.20069 -242.32184 540.54010
|
|
4785.0000 -249.09264 -242.42302 6.66961 2.21372 -242.04485 552.34484
|
|
4790.0000 -248.34205 -242.22441 6.11764 2.21232 -242.07464 556.26810
|
|
4795.0000 -250.35464 -243.93496 6.41968 2.15807 -243.22789 522.98886
|
|
4800.0000 -250.34618 -244.61365 5.73253 2.12824 -243.86190 502.51150
|
|
4805.0000 -250.08288 -243.24815 6.83473 2.12176 -243.99959 494.43880
|
|
4810.0000 -250.21283 -243.64008 6.57275 2.16748 -243.02773 540.58555
|
|
4815.0000 -251.50964 -243.90671 7.60293 2.15649 -243.26136 540.14526
|
|
4820.0000 -250.37187 -244.05415 6.31772 2.13263 -243.76850 524.35757
|
|
4825.0000 -249.69614 -242.69380 7.00234 2.17178 -242.93647 536.28184
|
|
4830.0000 -248.67782 -242.69215 5.98567 2.22184 -241.87223 553.46485
|
|
4835.0000 -249.02566 -243.06171 5.96395 2.21507 -242.01618 540.98962
|
|
4840.0000 -250.03280 -243.66545 6.36735 2.15830 -243.22292 508.15564
|
|
4845.0000 -250.26129 -244.44871 5.81258 2.11627 -244.11626 493.70375
|
|
4850.0000 -251.74693 -245.38711 6.35982 2.06373 -245.23316 461.19778
|
|
4855.0000 -250.14162 -243.94781 6.19381 2.06595 -245.18600 467.82280
|
|
4860.0000 -249.91580 -243.44499 6.47081 2.14330 -243.54182 527.07724
|
|
4865.0000 -250.68776 -243.80526 6.88250 2.16842 -243.00789 551.28501
|
|
4870.0000 -249.99280 -243.22284 6.76995 2.13975 -243.61714 526.74004
|
|
4875.0000 -248.84453 -241.86473 6.97979 2.17026 -242.96859 526.46100
|
|
4880.0000 -250.73354 -243.61484 7.11870 2.15486 -243.29597 525.40486
|
|
4885.0000 -251.75210 -245.11206 6.64004 2.11549 -244.13288 508.28018
|
|
4890.0000 -251.22299 -245.15229 6.07071 2.05937 -245.32572 490.72758
|
|
4895.0000 -250.23068 -243.33024 6.90045 2.11082 -244.23225 529.15618
|
|
4900.0000 -251.34205 -245.18913 6.15292 2.08251 -244.83389 510.91882
|
|
4905.0000 -250.97168 -244.84059 6.13109 2.05714 -245.37311 489.18210
|
|
4910.0000 -250.30576 -243.78424 6.52152 2.13622 -243.69215 537.21618
|
|
4915.0000 -248.89462 -243.26061 5.63401 2.14541 -243.49698 510.59283
|
|
4920.0000 -249.80308 -243.59045 6.21263 2.13123 -243.79838 503.38488
|
|
4925.0000 -249.31654 -243.08419 6.23235 2.16432 -243.09494 513.60581
|
|
4930.0000 -249.45185 -243.14564 6.30621 2.15647 -243.26185 510.31955
|
|
4935.0000 -248.38296 -242.27070 6.11226 2.18206 -242.71788 518.94994
|
|
4940.0000 -249.31693 -242.26046 7.05647 2.18481 -242.65950 500.77732
|
|
4945.0000 -248.71671 -241.95333 6.76338 2.22479 -241.80969 522.61515
|
|
4950.0000 -248.82990 -242.01934 6.81057 2.19822 -242.37437 513.48692
|
|
4955.0000 -249.64035 -243.53716 6.10319 2.16438 -243.09359 491.25873
|
|
4960.0000 -250.40656 -243.05730 7.34926 2.19336 -242.47764 547.45423
|
|
4965.0000 -249.91558 -242.50935 7.40623 2.21064 -242.11032 563.44336
|
|
4970.0000 -250.46002 -244.36094 6.09908 2.11935 -244.05094 504.03782
|
|
4975.0000 -250.74991 -244.11795 6.63195 2.10173 -244.42546 498.90183
|
|
4980.0000 -250.72618 -244.37227 6.35391 2.12129 -244.00968 503.55687
|
|
4985.0000 -248.88416 -242.28058 6.60358 2.15232 -243.35008 523.68584
|
|
4990.0000 -249.21241 -242.62349 6.58892 2.14541 -243.49680 509.31173
|
|
4995.0000 -248.81494 -242.53967 6.27526 2.19121 -242.52328 529.88399
|
|
5000.0000 -247.71213 -240.92560 6.78654 2.23492 -241.59420 562.60661
|
|
FREEZING PROCESS: loop number 21 T-loop= 503.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 503.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.07317 -3.59992 -1.01796
|
|
force_rgl> df(natom) 2.71533 0.34375 0.24483
|
|
5005.0000 -248.86062 -241.73341 7.12721 2.23888 -241.51011 546.16414
|
|
5010.0000 -248.92578 -242.07508 6.85070 2.22540 -241.79653 524.79723
|
|
5015.0000 -248.20783 -241.78972 6.41811 2.21292 -242.06185 513.33816
|
|
5020.0000 -249.72917 -243.27727 6.45190 2.21505 -242.01664 545.76646
|
|
5025.0000 -250.88423 -243.86144 7.02279 2.15366 -243.32160 503.85267
|
|
5030.0000 -249.92592 -243.25928 6.66664 2.14013 -243.60917 491.94565
|
|
5035.0000 -250.21380 -243.21298 7.00082 2.16325 -243.11771 496.54910
|
|
5040.0000 -250.34714 -243.76768 6.57945 2.11400 -244.16450 476.98212
|
|
5045.0000 -249.92187 -243.26483 6.65704 2.13276 -243.76571 483.95979
|
|
5050.0000 -249.42643 -242.88651 6.53992 2.16272 -243.12893 510.41904
|
|
5055.0000 -249.75023 -243.18513 6.56511 2.15825 -243.22389 509.53921
|
|
5060.0000 -249.09576 -243.28884 5.80692 2.16172 -243.15024 493.15395
|
|
5065.0000 -248.44320 -241.92403 6.51918 2.17938 -242.77489 497.36194
|
|
5070.0000 -249.46198 -242.74990 6.71208 2.21957 -241.92058 524.40063
|
|
5075.0000 -249.25411 -243.07036 6.18375 2.16745 -243.02851 484.83707
|
|
5080.0000 -249.27734 -243.13863 6.13871 2.16041 -243.17814 500.89997
|
|
5085.0000 -247.83843 -242.21025 5.62818 2.17983 -242.76530 493.75308
|
|
5090.0000 -249.20665 -241.73043 7.47622 2.19633 -242.41444 493.55147
|
|
5095.0000 -248.34732 -242.34639 6.00093 2.22494 -241.80630 540.25311
|
|
5100.0000 -249.47910 -242.80204 6.67706 2.17600 -242.84678 504.33317
|
|
5105.0000 -249.03578 -242.39042 6.64535 2.19891 -242.35973 523.00106
|
|
5110.0000 -249.93991 -243.38424 6.55567 2.19368 -242.47081 526.87400
|
|
5115.0000 -248.72206 -242.78354 5.93852 2.15520 -243.28875 523.75127
|
|
5120.0000 -249.66495 -243.50519 6.15976 2.16190 -243.14649 510.21560
|
|
5125.0000 -249.45086 -243.06996 6.38090 2.15651 -243.26089 498.13577
|
|
5130.0000 -249.53549 -243.29344 6.24205 2.15059 -243.38671 496.56966
|
|
5135.0000 -250.51070 -244.59736 5.91335 2.10759 -244.30072 489.66943
|
|
5140.0000 -250.42017 -244.07563 6.34454 2.10318 -244.39455 481.58681
|
|
5145.0000 -250.89027 -244.71544 6.17483 2.09844 -244.49522 489.54623
|
|
5150.0000 -251.61833 -245.30584 6.31249 2.08151 -244.85519 485.17882
|
|
5155.0000 -250.52887 -243.35933 7.16954 2.08899 -244.69608 493.23878
|
|
5160.0000 -250.87889 -244.97246 5.90644 2.09911 -244.48106 509.47431
|
|
5165.0000 -250.77430 -245.19333 5.58097 2.06738 -245.15551 494.52073
|
|
5170.0000 -249.92321 -244.19608 5.72713 2.09214 -244.62920 506.66285
|
|
5175.0000 -249.69449 -242.64051 7.05398 2.17307 -242.90901 525.70537
|
|
5180.0000 -250.47966 -243.86513 6.61453 2.14675 -243.46843 516.15657
|
|
5185.0000 -250.04674 -243.69039 6.35636 2.14584 -243.48782 492.64807
|
|
5190.0000 -249.69973 -242.58768 7.11205 2.15570 -243.27809 494.61468
|
|
5195.0000 -249.13387 -242.42829 6.70557 2.19377 -242.46893 537.22048
|
|
5200.0000 -250.62084 -243.85387 6.76697 2.16284 -243.12645 513.14479
|
|
5205.0000 -250.33644 -243.91149 6.42495 2.16053 -243.17559 535.11310
|
|
5210.0000 -250.00508 -244.19710 5.80798 2.11200 -244.20706 499.93068
|
|
5215.0000 -250.91123 -244.53986 6.37137 2.09931 -244.47682 499.72293
|
|
5220.0000 -250.22910 -244.49953 5.72957 2.11042 -244.24064 503.09175
|
|
5225.0000 -250.89982 -244.83361 6.06621 2.10453 -244.36585 506.94252
|
|
5230.0000 -249.99018 -242.93530 7.05489 2.13072 -243.80916 531.60441
|
|
5235.0000 -250.50270 -244.33554 6.16716 2.14011 -243.60951 535.91330
|
|
5240.0000 -251.67133 -245.16765 6.50368 2.07547 -244.98366 489.79837
|
|
5245.0000 -249.46731 -242.94030 6.52701 2.11398 -244.16503 512.65095
|
|
5250.0000 -250.21648 -242.69727 7.51921 2.16714 -243.03492 547.54730
|
|
FREEZING PROCESS: loop number 22 T-loop= 478.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 478.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 5.14573 2.92081 0.28384
|
|
force_rgl> df(natom) -0.56308 -1.31291 -1.95865
|
|
5255.0000 -249.79233 -244.20006 5.59227 2.13946 -243.62341 524.33285
|
|
5260.0000 -251.69320 -245.56393 6.12927 2.07515 -244.99034 476.07195
|
|
5265.0000 -250.94363 -244.71611 6.22752 2.06708 -245.16192 471.00050
|
|
5270.0000 -250.26166 -243.98531 6.27634 2.10020 -244.45800 482.58975
|
|
5275.0000 -250.33491 -243.33096 7.00396 2.14185 -243.57255 523.42679
|
|
5280.0000 -252.00659 -245.77522 6.23137 2.08326 -244.81801 485.67381
|
|
5285.0000 -251.82324 -245.69788 6.12536 2.03249 -245.89725 452.89833
|
|
5290.0000 -250.81446 -243.94031 6.87416 2.06040 -245.30378 472.94791
|
|
5295.0000 -251.82381 -245.68788 6.13593 2.09887 -244.48614 510.88189
|
|
5300.0000 -251.29915 -244.80830 6.49085 2.06487 -245.20878 478.68096
|
|
5305.0000 -252.60866 -246.47424 6.13443 2.02420 -246.07346 450.32442
|
|
5310.0000 -251.20107 -245.91836 5.28271 2.04951 -245.53540 463.67800
|
|
5315.0000 -251.76279 -245.98723 5.77556 2.04012 -245.73498 462.45857
|
|
5320.0000 -252.72551 -247.00515 5.72036 1.98216 -246.96702 420.41234
|
|
5325.0000 -251.71602 -245.79226 5.92376 2.03897 -245.75934 466.96416
|
|
5330.0000 -252.03992 -246.13856 5.90137 2.02975 -245.95543 450.45374
|
|
5335.0000 -250.99463 -244.90650 6.08813 2.06134 -245.28393 470.84819
|
|
5340.0000 -250.29205 -244.27748 6.01457 2.07380 -245.01904 483.70311
|
|
5345.0000 -251.16475 -245.30687 5.85787 2.09805 -244.50349 491.00769
|
|
5350.0000 -251.70781 -245.48096 6.22685 2.06709 -245.16164 482.23926
|
|
5355.0000 -252.19553 -246.37995 5.81558 2.05081 -245.50767 480.80470
|
|
5360.0000 -251.74286 -247.07566 4.66720 2.00663 -246.44678 442.28203
|
|
5365.0000 -251.90750 -245.83339 6.07410 2.01662 -246.23445 448.85174
|
|
5370.0000 -251.91442 -246.42884 5.48558 2.01525 -246.26365 449.73384
|
|
5375.0000 -251.99778 -245.53618 6.46161 2.03455 -245.85342 466.01731
|
|
5380.0000 -252.08542 -245.94975 6.13568 2.06166 -245.27709 480.79008
|
|
5385.0000 -251.58660 -246.24676 5.33984 2.02255 -246.10841 454.04063
|
|
5390.0000 -251.42683 -245.20097 6.22586 2.03211 -245.90526 454.08591
|
|
5395.0000 -250.03735 -244.18487 5.85248 2.05920 -245.32938 474.16364
|
|
5400.0000 -251.79514 -245.45053 6.34461 2.08254 -244.83320 493.31376
|
|
5405.0000 -250.99386 -244.50852 6.48534 2.06974 -245.10527 482.80482
|
|
5410.0000 -250.76095 -243.27399 7.48696 2.12545 -243.92113 531.40508
|
|
5415.0000 -250.13608 -244.30013 5.83595 2.11256 -244.19518 508.15392
|
|
5420.0000 -251.49753 -245.08998 6.40755 2.09039 -244.66634 490.00067
|
|
5425.0000 -252.62798 -246.92031 5.70767 2.03614 -245.81957 473.40970
|
|
5430.0000 -251.90673 -245.69319 6.21354 2.03968 -245.74423 480.65582
|
|
5435.0000 -252.15387 -246.38797 5.76590 2.03913 -245.75599 475.44895
|
|
5440.0000 -252.38587 -245.81473 6.57114 2.03393 -245.86654 464.09672
|
|
5445.0000 -251.69796 -245.74533 5.95263 2.05867 -245.34059 493.22856
|
|
5450.0000 -252.22889 -245.17525 7.05364 2.05033 -245.51800 486.04147
|
|
5455.0000 -251.87431 -245.59387 6.28044 2.04382 -245.65637 482.09029
|
|
5460.0000 -252.11523 -245.83052 6.28471 2.02553 -246.04505 470.80198
|
|
5465.0000 -250.94441 -244.66708 6.27732 2.05058 -245.51262 483.59049
|
|
5470.0000 -250.49482 -244.36372 6.13109 2.08705 -244.73743 514.88271
|
|
5475.0000 -252.44092 -246.06501 6.37591 2.07418 -245.01108 497.16338
|
|
5480.0000 -251.75826 -245.72654 6.03172 2.02336 -246.09125 471.14531
|
|
5485.0000 -250.75138 -244.98246 5.76891 2.06655 -245.17318 497.29394
|
|
5490.0000 -252.13695 -245.66449 6.47246 2.06270 -245.25493 491.84945
|
|
5495.0000 -251.42885 -246.18799 5.24087 2.05088 -245.50629 467.42671
|
|
5500.0000 -251.67010 -245.22865 6.44145 2.03175 -245.91294 454.50104
|
|
FREEZING PROCESS: loop number 23 T-loop= 453.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 453.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.26906 2.77356 -0.25028
|
|
force_rgl> df(natom) 2.18561 2.53034 -0.78957
|
|
5505.0000 -251.41690 -245.15976 6.25714 2.07666 -244.95819 488.54810
|
|
5510.0000 -251.39932 -245.25555 6.14377 2.06782 -245.14626 487.63505
|
|
5515.0000 -251.39828 -246.11544 5.28284 2.03605 -245.82140 459.62358
|
|
5520.0000 -251.32605 -245.58440 5.74165 2.01276 -246.31662 439.90622
|
|
5525.0000 -250.49036 -244.49250 5.99786 2.06198 -245.27039 459.33015
|
|
5530.0000 -251.16459 -244.90551 6.25908 2.09723 -244.52107 472.06317
|
|
5535.0000 -250.11975 -245.16599 4.95377 2.07589 -244.97457 459.17255
|
|
5540.0000 -251.85479 -245.57588 6.27891 2.04838 -245.55938 447.55851
|
|
5545.0000 -251.09048 -244.92604 6.16444 2.07595 -244.97328 459.12348
|
|
5550.0000 -250.07684 -244.48006 5.59678 2.09308 -244.60920 483.60765
|
|
5555.0000 -251.52193 -245.36892 6.15301 2.08470 -244.78733 476.39489
|
|
5560.0000 -250.41669 -243.68653 6.73016 2.13825 -243.64918 499.50404
|
|
5565.0000 -250.45991 -244.08036 6.37954 2.11806 -244.07828 503.19844
|
|
5570.0000 -250.18088 -243.87899 6.30189 2.09416 -244.58619 493.38638
|
|
5575.0000 -251.64891 -244.50768 7.14123 2.09342 -244.60203 487.23504
|
|
5580.0000 -250.81383 -245.38609 5.42774 2.05180 -245.48662 467.14791
|
|
5585.0000 -251.64969 -246.08146 5.56823 2.03661 -245.80954 447.06375
|
|
5590.0000 -252.17882 -246.60748 5.57134 2.02492 -246.05804 447.14019
|
|
5595.0000 -251.85513 -246.51060 5.34453 2.00430 -246.49631 443.61306
|
|
5600.0000 -252.25155 -247.17195 5.07960 1.98752 -246.85298 427.40435
|
|
5605.0000 -251.99850 -246.02656 5.97194 2.01810 -246.20294 445.17471
|
|
5610.0000 -252.00236 -246.40741 5.59495 2.00729 -246.43287 442.45955
|
|
5615.0000 -252.05280 -246.08023 5.97258 2.01371 -246.29643 454.05673
|
|
5620.0000 -252.93202 -247.48971 5.44231 1.97310 -247.15960 427.38884
|
|
5625.0000 -252.05605 -247.06821 4.98785 1.97690 -247.07869 429.78568
|
|
5630.0000 -252.49162 -246.79258 5.69904 1.98291 -246.95111 434.24593
|
|
5635.0000 -252.24745 -246.45259 5.79487 1.99106 -246.77785 444.89036
|
|
5640.0000 -251.76698 -246.12018 5.64679 1.99119 -246.77502 438.49477
|
|
5645.0000 -252.09705 -247.00032 5.09673 2.01119 -246.34997 458.09222
|
|
5650.0000 -251.37822 -245.62148 5.75674 1.99076 -246.78410 437.09120
|
|
5655.0000 -251.69236 -245.11369 6.57867 2.03796 -245.78077 479.44793
|
|
5660.0000 -252.08380 -246.66084 5.42296 2.03450 -245.85447 467.51079
|
|
5665.0000 -251.86956 -246.17774 5.69183 2.01529 -246.26277 445.44082
|
|
5670.0000 -251.20919 -245.20153 6.00766 2.03550 -245.83320 452.32239
|
|
5675.0000 -251.17308 -245.75679 5.41629 2.04773 -245.57315 456.97784
|
|
5680.0000 -252.12119 -246.22765 5.89354 2.01253 -246.32151 439.23074
|
|
5685.0000 -251.33713 -245.41825 5.91889 2.02704 -246.01295 446.47230
|
|
5690.0000 -251.37519 -245.83314 5.54206 2.03901 -245.75851 452.49217
|
|
5695.0000 -251.80252 -245.62931 6.17321 2.02755 -246.00212 428.69651
|
|
5700.0000 -250.70013 -244.63080 6.06933 2.05571 -245.40352 454.41163
|
|
5705.0000 -250.81281 -244.70952 6.10329 2.09068 -244.66016 480.19761
|
|
5710.0000 -251.33800 -245.86337 5.47464 2.06981 -245.10389 468.98897
|
|
5715.0000 -251.36328 -245.48376 5.87952 2.05170 -245.48877 469.71205
|
|
5720.0000 -251.14225 -245.48068 5.66157 2.05118 -245.49980 460.65074
|
|
5725.0000 -251.80483 -245.61938 6.18545 2.06683 -245.16715 475.72277
|
|
5730.0000 -251.82632 -246.30290 5.52342 2.02329 -246.09264 445.79450
|
|
5735.0000 -251.91574 -246.22615 5.68959 2.04659 -245.59741 463.31674
|
|
5740.0000 -251.53539 -245.27597 6.25942 2.00998 -246.37565 427.75522
|
|
5745.0000 -251.44619 -245.67399 5.77220 2.06897 -245.12178 475.28046
|
|
5750.0000 -250.94180 -245.65456 5.28724 2.02663 -246.02176 448.23135
|
|
FREEZING PROCESS: loop number 24 T-loop= 428.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 428.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.11353 -0.77225 0.85001
|
|
force_rgl> df(natom) -1.92148 -5.03367 0.64724
|
|
5755.0000 -251.95832 -245.83700 6.12132 2.02507 -246.05479 446.98899
|
|
5760.0000 -252.13659 -246.33495 5.80164 2.01688 -246.22901 439.31788
|
|
5765.0000 -250.90314 -245.59685 5.30629 2.00697 -246.43959 428.42854
|
|
5770.0000 -251.38284 -245.82146 5.56138 2.02221 -246.11563 441.37509
|
|
5775.0000 -252.32541 -246.30978 6.01563 2.03025 -245.94474 449.10659
|
|
5780.0000 -251.12455 -245.88931 5.23524 2.01476 -246.27400 437.58894
|
|
5785.0000 -252.51554 -247.20714 5.30839 2.00450 -246.49212 438.03399
|
|
5790.0000 -252.78838 -247.17651 5.61187 1.99868 -246.61587 434.86556
|
|
5795.0000 -251.54118 -246.05268 5.48850 1.99617 -246.66912 421.40588
|
|
5800.0000 -251.89756 -246.61940 5.27815 2.01541 -246.26023 436.87895
|
|
5805.0000 -252.58592 -247.62506 4.96085 1.98813 -246.84009 423.15379
|
|
5810.0000 -251.65475 -245.91654 5.73821 2.00215 -246.54204 438.91771
|
|
5815.0000 -252.01198 -246.95496 5.05702 2.01030 -246.36875 439.42134
|
|
5820.0000 -251.95591 -245.82387 6.13205 2.01041 -246.36645 435.09858
|
|
5825.0000 -251.34923 -246.12529 5.22393 2.03853 -245.76872 457.70541
|
|
5830.0000 -251.80829 -246.36464 5.44365 2.01905 -246.18273 448.44317
|
|
5835.0000 -252.44648 -248.04537 4.40111 1.95565 -247.53057 405.00563
|
|
5840.0000 -252.86719 -247.41874 5.44846 1.94569 -247.74221 395.00555
|
|
5845.0000 -252.48311 -247.64867 4.83444 1.96266 -247.38153 409.11710
|
|
5850.0000 -252.82472 -246.80108 6.02365 1.96896 -247.24762 417.86687
|
|
5855.0000 -252.83647 -247.78862 5.04786 1.96833 -247.26100 420.44899
|
|
5860.0000 -252.98594 -247.70451 5.28144 1.93733 -247.91977 396.23705
|
|
5865.0000 -253.58305 -248.46056 5.12249 1.90502 -248.60675 370.26657
|
|
5870.0000 -253.61188 -248.61072 5.00116 1.90738 -248.55658 376.94346
|
|
5875.0000 -253.49501 -247.76863 5.72638 1.92440 -248.19474 390.56969
|
|
5880.0000 -253.03381 -247.79449 5.23932 1.96807 -247.26655 424.08746
|
|
5885.0000 -252.20182 -247.16344 5.03838 1.96104 -247.41584 414.00652
|
|
5890.0000 -252.10031 -246.59367 5.50664 1.99503 -246.69333 437.22123
|
|
5895.0000 -252.58106 -246.94684 5.63422 1.99692 -246.65318 437.39162
|
|
5900.0000 -251.48946 -245.35906 6.13040 2.02665 -246.02127 461.79748
|
|
5905.0000 -252.21136 -246.60524 5.60612 2.03288 -245.88896 462.04749
|
|
5910.0000 -252.30076 -247.01267 5.28809 1.95390 -247.56760 411.94684
|
|
5915.0000 -252.28489 -247.30737 4.97752 1.95678 -247.50644 420.17058
|
|
5920.0000 -251.93631 -246.90205 5.03426 1.98353 -246.93793 430.82481
|
|
5925.0000 -252.06671 -245.53798 6.52873 2.01331 -246.30491 457.54195
|
|
5930.0000 -252.63418 -247.75684 4.87734 1.97115 -247.20106 421.62613
|
|
5935.0000 -252.90804 -247.32995 5.57809 1.92072 -248.27303 385.09726
|
|
5940.0000 -252.43491 -246.68835 5.74657 1.96769 -247.27460 421.65882
|
|
5945.0000 -251.88046 -246.34459 5.53586 2.00405 -246.50175 445.30089
|
|
5950.0000 -252.56285 -246.93832 5.62453 2.00041 -246.57904 444.36682
|
|
5955.0000 -253.24791 -248.48225 4.76566 1.93763 -247.91349 399.80781
|
|
5960.0000 -252.16529 -246.77028 5.39501 1.95810 -247.47849 409.85909
|
|
5965.0000 -251.89162 -247.47770 4.41392 1.98008 -247.01113 430.26074
|
|
5970.0000 -252.21349 -246.96688 5.24661 1.95579 -247.52740 411.23880
|
|
5975.0000 -253.26007 -247.80918 5.45090 1.95513 -247.54144 413.65688
|
|
5980.0000 -251.88988 -246.66442 5.22546 1.98120 -246.98730 424.19347
|
|
5985.0000 -252.22149 -246.85628 5.36521 2.01401 -246.29001 456.82906
|
|
5990.0000 -252.81080 -247.19166 5.61914 1.96005 -247.43699 417.63275
|
|
5995.0000 -252.54647 -246.37105 6.17542 1.98769 -246.84941 436.36244
|
|
6000.0000 -252.76752 -247.47539 5.29213 1.98438 -246.91977 431.99302
|
|
FREEZING PROCESS: loop number 25 T-loop= 403.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 403.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.50080 1.06127 -2.37156
|
|
force_rgl> df(natom) -0.99131 0.15689 -0.09104
|
|
6005.0000 -252.67738 -247.14389 5.53349 1.95454 -247.55405 409.84525
|
|
6010.0000 -252.73029 -247.68296 5.04732 1.94224 -247.81555 399.63996
|
|
6015.0000 -252.44732 -247.08654 5.36078 1.96054 -247.42644 415.78276
|
|
6020.0000 -252.21147 -246.25148 5.95998 2.00279 -246.52848 447.68006
|
|
6025.0000 -252.67524 -247.99939 4.67585 1.97177 -247.18772 422.70790
|
|
6030.0000 -252.52691 -247.15980 5.36711 1.96469 -247.33833 416.87486
|
|
6035.0000 -253.03605 -247.65630 5.37975 1.96564 -247.31813 423.97627
|
|
6040.0000 -252.30278 -247.75238 4.55040 1.93062 -248.06250 390.25351
|
|
6045.0000 -252.06194 -247.98891 4.07302 1.93018 -248.07188 388.11088
|
|
6050.0000 -252.81372 -248.20875 4.60497 1.91654 -248.36174 376.66572
|
|
6055.0000 -253.17345 -248.48702 4.68643 1.91885 -248.31278 378.06079
|
|
6060.0000 -252.84079 -247.55021 5.29059 1.93104 -248.05347 395.81463
|
|
6065.0000 -252.96464 -248.30163 4.66301 1.94131 -247.83532 399.54076
|
|
6070.0000 -253.06709 -247.93645 5.13064 1.93654 -247.93659 401.49788
|
|
6075.0000 -253.37132 -248.29842 5.07291 1.91706 -248.35084 383.52987
|
|
6080.0000 -253.12888 -247.68002 5.44886 1.91788 -248.33328 379.72954
|
|
6085.0000 -253.32654 -248.35019 4.97635 1.94209 -247.81870 397.87165
|
|
6090.0000 -252.85084 -248.09819 4.75265 1.93910 -247.88225 395.98114
|
|
6095.0000 -253.31144 -247.61810 5.69334 1.93679 -247.93143 390.68845
|
|
6100.0000 -252.99059 -248.22496 4.76563 1.92136 -248.25930 382.11004
|
|
6105.0000 -253.18509 -247.90083 5.28427 1.94910 -247.66969 406.10000
|
|
6110.0000 -252.40054 -247.48628 4.91426 1.95921 -247.45475 412.83814
|
|
6115.0000 -253.04141 -246.98229 6.05912 1.95357 -247.57474 411.86293
|
|
6120.0000 -252.89864 -247.88977 5.00887 1.97231 -247.17624 423.82607
|
|
6125.0000 -253.20343 -247.59895 5.60448 1.94903 -247.67109 408.44905
|
|
6130.0000 -252.81741 -246.52738 6.29003 1.98049 -247.00240 434.55395
|
|
6135.0000 -252.02290 -246.92813 5.09476 1.98890 -246.82370 444.52242
|
|
6140.0000 -253.49541 -248.35494 5.14046 1.94465 -247.76436 401.54572
|
|
6145.0000 -252.21319 -247.75495 4.45824 1.92091 -248.26884 386.39143
|
|
6150.0000 -253.11563 -248.24646 4.86917 1.93561 -247.95648 394.71601
|
|
6155.0000 -253.00720 -248.56341 4.44379 1.90878 -248.52676 375.86405
|
|
6160.0000 -253.15555 -248.04700 5.10856 1.92897 -248.09755 389.97769
|
|
6165.0000 -252.92017 -247.62401 5.29616 1.94433 -247.77110 402.45949
|
|
6170.0000 -252.60046 -247.76444 4.83602 1.95036 -247.64300 403.01474
|
|
6175.0000 -253.24076 -248.22962 5.01114 1.92744 -248.13006 386.08788
|
|
6180.0000 -252.60784 -247.57914 5.02870 1.96717 -247.28564 418.38414
|
|
6185.0000 -252.50700 -247.73970 4.76730 1.94388 -247.78070 402.21470
|
|
6190.0000 -252.90581 -247.95437 4.95145 1.92586 -248.16372 390.69426
|
|
6195.0000 -253.18748 -248.76039 4.42709 1.93597 -247.94872 398.45078
|
|
6200.0000 -253.40717 -248.81913 4.58804 1.89951 -248.72385 369.43524
|
|
6205.0000 -253.01756 -248.38979 4.62776 1.90474 -248.61266 371.71160
|
|
6210.0000 -251.69557 -246.60654 5.08903 1.95391 -247.56740 407.81644
|
|
6215.0000 -252.19944 -247.34765 4.85179 1.97919 -247.03008 427.86306
|
|
6220.0000 -252.63353 -247.34698 5.28655 1.96597 -247.31101 419.89048
|
|
6225.0000 -252.69264 -247.63552 5.05712 1.95409 -247.56357 409.34099
|
|
6230.0000 -253.01420 -247.94337 5.07083 1.93457 -247.97857 393.86325
|
|
6235.0000 -252.74373 -247.40825 5.33548 1.94749 -247.70386 402.21941
|
|
6240.0000 -253.06896 -248.05035 5.01861 1.95310 -247.58469 406.29762
|
|
6245.0000 -253.06436 -248.54664 4.51772 1.91686 -248.35501 386.44196
|
|
6250.0000 -253.00331 -248.45477 4.54855 1.90677 -248.56942 375.02786
|
|
FREEZING PROCESS: loop number 26 T-loop= 378.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 378.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.18142 -0.70765 -1.90068
|
|
force_rgl> df(natom) -1.24232 0.87968 -0.62787
|
|
6255.0000 -253.22412 -248.46459 4.75952 1.93187 -248.03592 393.81891
|
|
6260.0000 -253.22131 -248.13503 5.08629 1.93118 -248.05069 394.76632
|
|
6265.0000 -253.54492 -248.30066 5.24426 1.91922 -248.30472 387.24017
|
|
6270.0000 -252.42299 -247.55677 4.86622 1.94271 -247.80554 405.17700
|
|
6275.0000 -252.94929 -248.78714 4.16215 1.90933 -248.51498 373.03030
|
|
6280.0000 -252.79034 -247.92550 4.86485 1.91963 -248.29616 381.20512
|
|
6285.0000 -252.65065 -247.99472 4.65593 1.93944 -247.87493 400.43419
|
|
6290.0000 -252.81047 -247.52119 5.28928 1.94276 -247.80449 404.21761
|
|
6295.0000 -253.09184 -247.78232 5.30953 1.95351 -247.57590 411.42080
|
|
6300.0000 -253.19690 -248.57138 4.62553 1.91492 -248.39627 378.08729
|
|
6305.0000 -253.06493 -248.54719 4.51774 1.90718 -248.56077 373.28013
|
|
6310.0000 -253.33987 -249.19317 4.14670 1.88463 -249.04005 356.02437
|
|
6315.0000 -253.10084 -248.34605 4.75478 1.90174 -248.67630 371.92038
|
|
6320.0000 -252.74989 -247.44291 5.30698 1.94038 -247.85500 399.14447
|
|
6325.0000 -252.17361 -247.24279 4.93083 1.96295 -247.37524 417.96654
|
|
6330.0000 -253.00554 -248.63247 4.37307 1.94301 -247.79914 391.63804
|
|
6335.0000 -253.36356 -248.08408 5.27948 1.89702 -248.77662 367.31011
|
|
6340.0000 -253.10645 -247.88887 5.21758 1.95331 -247.58024 407.60866
|
|
6345.0000 -253.45129 -247.65767 5.79362 1.95230 -247.60159 405.99894
|
|
6350.0000 -253.45036 -248.66849 4.78186 1.95066 -247.63643 407.33010
|
|
6355.0000 -252.60548 -247.73005 4.87544 1.94313 -247.79668 398.30693
|
|
6360.0000 -252.76440 -247.83275 4.93165 1.94110 -247.83984 399.26597
|
|
6365.0000 -253.76294 -248.82868 4.93427 1.89166 -248.89068 363.19520
|
|
6370.0000 -252.59583 -247.84470 4.75113 1.93607 -247.94664 395.36173
|
|
6375.0000 -253.04695 -247.35991 5.68704 1.95408 -247.56382 413.01967
|
|
6380.0000 -252.93766 -247.77846 5.15920 1.94603 -247.73493 405.82527
|
|
6385.0000 -252.99280 -248.63675 4.35605 1.91268 -248.44378 380.22198
|
|
6390.0000 -252.89293 -248.69319 4.19974 1.89165 -248.89087 364.44133
|
|
6395.0000 -253.11345 -248.21284 4.90061 1.90083 -248.69565 372.69075
|
|
6400.0000 -253.32935 -248.00787 5.32148 1.92335 -248.21707 386.97340
|
|
6405.0000 -254.00672 -249.69528 4.31144 1.88790 -248.97061 363.51664
|
|
6410.0000 -253.70392 -249.20071 4.50321 1.86041 -249.55484 338.53067
|
|
6415.0000 -253.11030 -248.78220 4.32810 1.88039 -249.13026 356.62501
|
|
6420.0000 -253.46234 -249.05257 4.40977 1.91035 -248.49328 379.76993
|
|
6425.0000 -252.72820 -247.72063 5.00757 1.90300 -248.64950 371.12121
|
|
6430.0000 -252.95577 -247.41504 5.54074 1.97016 -247.22208 420.60491
|
|
6435.0000 -253.36843 -248.04425 5.32419 1.95516 -247.54089 412.31229
|
|
6440.0000 -253.16432 -248.30689 4.85742 1.92055 -248.27661 384.15702
|
|
6445.0000 -252.57886 -246.51409 6.06477 1.96677 -247.29413 414.90440
|
|
6450.0000 -253.39597 -248.51590 4.88007 1.95036 -247.64293 403.31380
|
|
6455.0000 -253.09743 -248.09960 4.99783 1.92082 -248.27086 386.57043
|
|
6460.0000 -253.70900 -248.49162 5.21738 1.91548 -248.38429 381.00527
|
|
6465.0000 -254.16548 -249.70267 4.46280 1.88666 -248.99683 359.24208
|
|
6470.0000 -253.11323 -248.38877 4.72446 1.88003 -249.13781 356.50591
|
|
6475.0000 -252.80137 -247.87396 4.92741 1.91734 -248.34477 383.76726
|
|
6480.0000 -253.79556 -248.64897 5.14659 1.90712 -248.56199 375.35028
|
|
6485.0000 -253.19395 -248.58439 4.60956 1.92723 -248.13453 389.07918
|
|
6490.0000 -253.41102 -248.99272 4.41830 1.89089 -248.90709 360.47146
|
|
6495.0000 -254.11577 -249.33556 4.78021 1.87172 -249.31442 348.68631
|
|
6500.0000 -252.91259 -248.95045 3.96215 1.88210 -249.09381 358.32386
|
|
FREEZING PROCESS: loop number 27 T-loop= 353.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 353.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.93520 -0.37713 -2.26650
|
|
force_rgl> df(natom) 0.31929 0.04319 -2.13713
|
|
6505.0000 -253.76823 -248.85503 4.91320 1.90279 -248.65397 373.30396
|
|
6510.0000 -253.80565 -249.01407 4.79158 1.86539 -249.44914 343.57143
|
|
6515.0000 -253.75914 -249.57149 4.18765 1.86342 -249.49101 342.92337
|
|
6520.0000 -254.31750 -249.85307 4.46443 1.85691 -249.62932 337.94451
|
|
6525.0000 -253.59256 -249.17846 4.41410 1.85532 -249.66319 336.13228
|
|
6530.0000 -252.67792 -248.79452 3.88340 1.88864 -248.95477 361.74208
|
|
6535.0000 -253.52488 -249.30452 4.22036 1.86745 -249.40524 345.46569
|
|
6540.0000 -253.16124 -249.18172 3.97952 1.88403 -249.05274 358.38197
|
|
6545.0000 -253.27002 -248.88440 4.38562 1.87088 -249.33224 348.33051
|
|
6550.0000 -253.48563 -249.22000 4.26564 1.90776 -248.54842 374.23659
|
|
6555.0000 -253.33649 -249.22372 4.11277 1.88723 -248.98479 368.25823
|
|
6560.0000 -253.19014 -248.07722 5.11292 1.90055 -248.70162 373.28524
|
|
6565.0000 -253.82364 -248.88289 4.94075 1.90203 -248.67028 375.37027
|
|
6570.0000 -254.09319 -249.73104 4.36215 1.86395 -249.47960 342.59196
|
|
6575.0000 -253.98129 -249.73139 4.24989 1.84957 -249.78528 331.78548
|
|
6580.0000 -253.75525 -249.07821 4.67703 1.87440 -249.25745 348.49130
|
|
6585.0000 -253.41910 -248.87190 4.54719 1.88736 -248.98208 361.43410
|
|
6590.0000 -253.82334 -248.86924 4.95410 1.87953 -249.14852 356.52078
|
|
6595.0000 -253.39218 -249.58644 3.80574 1.88221 -249.09160 354.17490
|
|
6600.0000 -253.45854 -248.84208 4.61646 1.86840 -249.38517 344.46147
|
|
6605.0000 -253.78637 -249.76776 4.01861 1.88270 -249.08106 356.67740
|
|
6610.0000 -253.42451 -248.43259 4.99193 1.87853 -249.16968 352.82044
|
|
6615.0000 -254.01984 -249.66734 4.35250 1.87789 -249.18335 349.44525
|
|
6620.0000 -253.28715 -249.47629 3.81086 1.84880 -249.80168 331.27832
|
|
6625.0000 -254.03733 -249.47493 4.56241 1.88557 -249.02013 352.13495
|
|
6630.0000 -253.62062 -249.21036 4.41026 1.86038 -249.55546 340.50371
|
|
6635.0000 -253.25146 -248.66416 4.58730 1.89253 -248.87205 363.30452
|
|
6640.0000 -254.42305 -249.88022 4.54283 1.89599 -248.79870 365.14617
|
|
6645.0000 -254.36367 -250.06090 4.30277 1.83184 -250.16223 316.77151
|
|
6650.0000 -253.85798 -249.72242 4.13555 1.86262 -249.50792 340.46005
|
|
6655.0000 -253.15639 -249.43363 3.72276 1.85634 -249.64140 336.83452
|
|
6660.0000 -253.89867 -248.94799 4.95067 1.88785 -248.97168 362.26012
|
|
6665.0000 -253.82704 -249.51059 4.31645 1.85985 -249.56681 335.38759
|
|
6670.0000 -254.24246 -249.32036 4.92210 1.86566 -249.44325 341.26710
|
|
6675.0000 -253.96541 -249.38222 4.58319 1.89087 -248.90743 365.80156
|
|
6680.0000 -254.21381 -250.17581 4.03800 1.85849 -249.59572 339.49491
|
|
6685.0000 -254.10332 -249.30994 4.79339 1.85370 -249.69751 335.58923
|
|
6690.0000 -254.46296 -250.23901 4.22395 1.85014 -249.77310 332.94640
|
|
6695.0000 -254.41002 -250.08665 4.32338 1.83919 -250.00593 324.06882
|
|
6700.0000 -253.62562 -248.69843 4.92720 1.86133 -249.53541 337.29244
|
|
6705.0000 -253.38523 -248.68274 4.70249 1.90288 -248.65212 374.64110
|
|
6710.0000 -253.96560 -248.92778 5.03782 1.88784 -248.97177 358.95709
|
|
6715.0000 -254.00938 -249.09109 4.91830 1.87863 -249.16771 353.94069
|
|
6720.0000 -254.07049 -249.75547 4.31502 1.85325 -249.70719 335.19461
|
|
6725.0000 -253.11943 -248.22226 4.89717 1.89247 -248.87336 360.41855
|
|
6730.0000 -253.27010 -248.36527 4.90483 1.92451 -248.19238 386.10617
|
|
6735.0000 -253.14142 -248.67972 4.46169 1.90440 -248.61994 364.19611
|
|
6740.0000 -252.98503 -248.73164 4.25339 1.89823 -248.75106 364.70846
|
|
6745.0000 -253.39310 -248.44906 4.94404 1.90375 -248.63366 371.34047
|
|
6750.0000 -253.98812 -250.06934 3.91878 1.86958 -249.36006 348.92914
|
|
FREEZING PROCESS: loop number 28 T-loop= 328.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 328.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.48247 -2.83207 -0.84129
|
|
force_rgl> df(natom) -1.12185 2.32693 -0.24459
|
|
6755.0000 -254.36135 -250.10240 4.25894 1.82708 -250.26346 313.92355
|
|
6760.0000 -253.47872 -249.50503 3.97369 1.83558 -250.08266 319.61769
|
|
6765.0000 -254.08485 -250.09202 3.99283 1.84120 -249.96318 322.81912
|
|
6770.0000 -254.09472 -249.84494 4.24978 1.82206 -250.37003 309.36094
|
|
6775.0000 -253.52584 -249.27001 4.25582 1.85247 -249.72360 331.48866
|
|
6780.0000 -253.43393 -249.56460 3.86933 1.87194 -249.30985 350.61636
|
|
6785.0000 -253.98199 -249.50866 4.47333 1.85377 -249.69609 336.47500
|
|
6790.0000 -253.96178 -250.16187 3.79991 1.86548 -249.44718 346.88927
|
|
6795.0000 -253.55862 -249.25342 4.30520 1.86352 -249.48888 341.53678
|
|
6800.0000 -253.97086 -249.56248 4.40838 1.87184 -249.31191 347.70651
|
|
6805.0000 -253.94734 -249.75970 4.18764 1.86134 -249.53514 337.53688
|
|
6810.0000 -254.16666 -250.22369 3.94297 1.84359 -249.91249 323.91652
|
|
6815.0000 -254.04522 -249.72012 4.32509 1.83700 -250.05245 321.92207
|
|
6820.0000 -253.37974 -248.89007 4.48967 1.85987 -249.56643 337.32054
|
|
6825.0000 -253.70358 -249.80844 3.89514 1.85810 -249.60399 338.74918
|
|
6830.0000 -253.37075 -248.84598 4.52477 1.86875 -249.37767 345.09145
|
|
6835.0000 -253.71492 -249.29225 4.42267 1.86681 -249.41888 346.27950
|
|
6840.0000 -253.92702 -249.85259 4.07443 1.86222 -249.51636 341.71674
|
|
6845.0000 -253.73963 -249.87082 3.86881 1.86100 -249.54235 337.88350
|
|
6850.0000 -254.23648 -249.98518 4.25130 1.84351 -249.91415 324.82687
|
|
6855.0000 -254.21330 -249.62197 4.59133 1.85335 -249.70489 331.97576
|
|
6860.0000 -254.20307 -250.35785 3.84521 1.84629 -249.85496 328.89442
|
|
6865.0000 -254.38144 -250.51920 3.86224 1.82632 -250.27961 311.99066
|
|
6870.0000 -253.71201 -249.24316 4.46885 1.83872 -250.01587 322.70672
|
|
6875.0000 -253.69211 -249.05312 4.63899 1.87070 -249.33618 347.16034
|
|
6880.0000 -254.27575 -250.10817 4.16759 1.84383 -249.90740 324.38874
|
|
6885.0000 -253.08798 -249.40145 3.68653 1.85731 -249.62072 335.80543
|
|
6890.0000 -254.12100 -249.75432 4.36668 1.86074 -249.54794 338.40149
|
|
6895.0000 -253.97583 -249.66797 4.30786 1.85132 -249.74804 333.86689
|
|
6900.0000 -254.40918 -250.51863 3.89055 1.84127 -249.96182 322.13748
|
|
6905.0000 -254.50900 -250.33014 4.17886 1.83193 -250.16027 316.37024
|
|
6910.0000 -254.19680 -250.06689 4.12992 1.83494 -250.09638 319.88811
|
|
6915.0000 -253.83556 -249.98981 3.84575 1.84182 -249.95010 324.63198
|
|
6920.0000 -254.70814 -250.21871 4.48942 1.85016 -249.77271 332.61448
|
|
6925.0000 -253.90627 -249.67187 4.23440 1.83515 -250.09175 321.98470
|
|
6930.0000 -254.25543 -250.21498 4.04045 1.83771 -250.03749 320.11798
|
|
6935.0000 -254.30527 -250.24881 4.05646 1.81840 -250.44781 307.61705
|
|
6940.0000 -253.70260 -249.46457 4.23803 1.84177 -249.95106 325.78881
|
|
6945.0000 -253.42060 -249.65493 3.76567 1.86640 -249.42751 344.03501
|
|
6950.0000 -254.03972 -250.03203 4.00770 1.84793 -249.82016 330.42288
|
|
6955.0000 -254.20787 -249.67083 4.53705 1.84835 -249.81122 327.43212
|
|
6960.0000 -253.47423 -249.49145 3.98277 1.86312 -249.49724 342.84056
|
|
6965.0000 -253.86660 -249.23802 4.62858 1.87158 -249.31752 341.99613
|
|
6970.0000 -253.67239 -249.44924 4.22315 1.88801 -248.96815 358.72445
|
|
6975.0000 -253.35822 -249.17271 4.18551 1.86858 -249.38127 340.09293
|
|
6980.0000 -253.67352 -249.06989 4.60363 1.88731 -248.98312 360.55103
|
|
6985.0000 -253.43557 -249.22552 4.21005 1.89440 -248.83244 365.35914
|
|
6990.0000 -253.49915 -249.04852 4.45063 1.88330 -249.06839 358.03940
|
|
6995.0000 -254.32808 -249.81736 4.51072 1.87736 -249.19457 352.71751
|
|
7000.0000 -254.36775 -250.69102 3.67673 1.84577 -249.86603 326.40009
|
|
FREEZING PROCESS: loop number 29 T-loop= 303.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 303.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.50709 0.62519 -1.74526
|
|
force_rgl> df(natom) -0.75549 0.33487 1.34387
|
|
7005.0000 -254.75150 -251.15711 3.59439 1.80057 -250.82686 294.26776
|
|
7010.0000 -254.54001 -250.97460 3.56540 1.79538 -250.93721 290.86325
|
|
7015.0000 -253.97974 -250.29940 3.68034 1.80969 -250.63310 299.44141
|
|
7020.0000 -254.23382 -251.03695 3.19687 1.81337 -250.55476 303.91087
|
|
7025.0000 -254.05366 -250.12345 3.93020 1.80865 -250.65514 301.42426
|
|
7030.0000 -254.04066 -250.18134 3.85932 1.82702 -250.26466 310.03996
|
|
7035.0000 -254.33177 -250.01418 4.31758 1.81777 -250.46123 301.05022
|
|
7040.0000 -253.90555 -250.16046 3.74509 1.82861 -250.23086 312.51565
|
|
7045.0000 -254.10312 -250.40198 3.70114 1.82380 -250.33313 311.04297
|
|
7050.0000 -254.12809 -250.22270 3.90538 1.82526 -250.30213 313.12376
|
|
7055.0000 -254.21025 -250.19509 4.01516 1.81884 -250.43852 307.62911
|
|
7060.0000 -254.37771 -250.16967 4.20803 1.82309 -250.34816 313.44330
|
|
7065.0000 -254.22595 -250.82558 3.40037 1.81227 -250.57822 302.08636
|
|
7070.0000 -254.43753 -250.52730 3.91023 1.80651 -250.70061 298.18479
|
|
7075.0000 -254.64124 -250.49695 4.14429 1.81125 -250.59982 298.64047
|
|
7080.0000 -254.56047 -250.93049 3.62998 1.80981 -250.63043 299.95659
|
|
7085.0000 -253.99117 -250.06968 3.92150 1.81280 -250.56686 303.34745
|
|
7090.0000 -253.97871 -249.81378 4.16493 1.83750 -250.04198 323.68356
|
|
7095.0000 -254.01398 -250.20470 3.80928 1.84159 -249.95490 323.65205
|
|
7100.0000 -254.23258 -250.70076 3.53182 1.82044 -250.40442 305.95711
|
|
7105.0000 -254.12495 -250.36155 3.76340 1.80222 -250.79171 294.67642
|
|
7110.0000 -254.27625 -250.87933 3.39691 1.81818 -250.45264 306.58415
|
|
7115.0000 -254.55101 -250.67783 3.87318 1.80507 -250.73120 295.37506
|
|
7120.0000 -255.00258 -250.30961 4.69297 1.81002 -250.62596 297.67552
|
|
7125.0000 -254.45345 -250.62464 3.82882 1.82029 -250.40772 306.03178
|
|
7130.0000 -254.78254 -250.68972 4.09282 1.82770 -250.25015 317.69222
|
|
7135.0000 -254.45310 -250.31747 4.13562 1.80279 -250.77975 296.54550
|
|
7140.0000 -254.60369 -250.71293 3.89077 1.81290 -250.56467 304.57494
|
|
7145.0000 -254.09315 -250.09633 3.99682 1.83630 -250.06734 318.49154
|
|
7150.0000 -253.93626 -249.87478 4.06148 1.83426 -250.11077 319.18992
|
|
7155.0000 -254.78213 -250.48554 4.29659 1.82529 -250.30132 309.29575
|
|
7160.0000 -254.53172 -250.61087 3.92086 1.81067 -250.61217 300.61563
|
|
7165.0000 -254.23989 -250.40299 3.83690 1.79868 -250.86693 290.39562
|
|
7170.0000 -254.33882 -250.00958 4.32924 1.82653 -250.27508 313.32266
|
|
7175.0000 -254.15265 -249.82329 4.32936 1.83500 -250.09495 320.90937
|
|
7180.0000 -254.38895 -250.89447 3.49448 1.83773 -250.03692 320.13699
|
|
7185.0000 -254.31845 -250.03076 4.28768 1.81347 -250.55262 300.80072
|
|
7190.0000 -254.11657 -250.75804 3.35853 1.82620 -250.28210 312.46250
|
|
7195.0000 -254.56916 -250.82422 3.74494 1.80482 -250.73662 293.35826
|
|
7200.0000 -254.47105 -250.52307 3.94798 1.82614 -250.28341 309.90554
|
|
7205.0000 -254.74587 -251.08243 3.66344 1.80141 -250.80910 292.61754
|
|
7210.0000 -254.49232 -251.09939 3.39293 1.79465 -250.95262 288.71979
|
|
7215.0000 -254.50150 -250.79074 3.71076 1.81383 -250.54493 305.68425
|
|
7220.0000 -254.71162 -250.64897 4.06265 1.81603 -250.49820 303.93834
|
|
7225.0000 -254.10973 -249.75545 4.35428 1.82573 -250.29210 315.04093
|
|
7230.0000 -254.61303 -250.08717 4.52587 1.83822 -250.02660 322.87355
|
|
7235.0000 -254.73584 -250.60162 4.13422 1.81946 -250.42541 305.37677
|
|
7240.0000 -254.68423 -251.34155 3.34268 1.79530 -250.93889 287.80112
|
|
7245.0000 -254.43439 -250.60592 3.82847 1.79070 -251.03668 283.14978
|
|
7250.0000 -253.89802 -249.74027 4.15776 1.83051 -250.19056 313.26381
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 15 [min], 31.8174886 [s].
|
|
main_MD> Deallocating global variables
|