1924 lines
190 KiB
Plaintext
1924 lines
190 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: freezing
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Read_input> Process caloric with a T-change of 25.000000000000000 [K] and a rate of 9.9999999999999992E+022 [K/ns]
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoFreeze_45.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 = 45 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 1700
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main_MD> Size of nv and nvoiz: 45 4500
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main_MD> Size of nv and nvoiz: 45 4500
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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 = 45
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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> 9.0019694251804727E-003 -0.13681648268562505 -8.1657386483292294E-002 initial drift of cluster / NP1 for coalescence
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init> 0.37548614395752494 0.34953590491505443 0.33714103386404565 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6693068756654479E-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) -0.69877 -0.68732 -1.35045
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force_rgl> df(natom) -0.49660 -0.54611 -1.96985
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preparo> THERMALIZATION PROCESS AT 1169.7948124503375
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -97.036516438733941 7.6048315432819917 -104.64134798201593 6.1091116936205477E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for freezing
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main_MD> Now the computation of EXECUTION TIME starts
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main_MD> Running from loop 1 to 34
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FREEZING PROCESS: loop number 1 T-loop= 1143.0000000000000
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main_MD> interactions number 1 at Temperature= 1143.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.34023 -3.02138 -1.90486
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force_rgl> df(natom) 0.14351 1.74058 0.51556
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5.0000 -103.23941 -96.74464 6.49477 2.76849 -97.72449 1132.22022
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10.0000 -104.88815 -99.63047 5.25768 2.69211 -98.69085 1049.85472
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15.0000 -106.51802 -100.64382 5.87420 2.58917 -99.99314 994.21499
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20.0000 -103.24798 -96.78764 6.46034 2.66747 -99.00252 1054.24646
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25.0000 -105.66708 -100.10490 5.56219 2.74004 -98.08443 1102.10174
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30.0000 -103.47972 -96.77849 6.70123 2.77859 -97.59666 1173.33274
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35.0000 -104.73613 -97.93602 6.80011 2.80081 -97.31556 1177.91716
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40.0000 -103.58693 -97.36694 6.21999 2.80774 -97.22791 1162.29236
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45.0000 -104.74502 -99.25398 5.49104 2.70391 -98.54151 1087.33511
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50.0000 -102.85822 -97.28444 5.57377 2.74884 -97.97308 1111.74318
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55.0000 -104.61137 -98.20301 6.40836 2.72051 -98.33154 1076.67275
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60.0000 -104.50517 -97.30199 7.20317 2.74554 -98.01481 1113.93999
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65.0000 -102.81670 -96.67923 6.13746 2.82521 -97.00691 1181.24746
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70.0000 -103.56409 -97.23556 6.32852 2.73092 -98.19983 1046.75570
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75.0000 -104.00026 -96.54606 7.45420 2.79069 -97.44355 1173.26088
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80.0000 -104.66149 -99.07869 5.58280 2.79132 -97.43567 1154.77502
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85.0000 -104.18260 -98.91952 5.26308 2.67986 -98.84580 1073.97101
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90.0000 -103.85311 -98.05621 5.79690 2.63833 -99.37124 1011.67041
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95.0000 -103.48627 -97.38973 6.09654 2.74789 -97.98507 1114.10739
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100.0000 -104.24987 -96.60407 7.64580 2.85084 -96.68264 1213.84288
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105.0000 -103.78159 -97.10411 6.67748 2.82615 -96.99494 1189.17570
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110.0000 -104.36207 -98.88691 5.47516 2.73865 -98.10197 1108.48033
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115.0000 -105.09412 -98.58493 6.50919 2.69287 -98.68121 1050.41962
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120.0000 -105.06372 -97.18015 7.88358 2.71921 -98.34793 1058.27801
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125.0000 -105.40073 -98.24660 7.15413 2.70564 -98.51964 1079.13477
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130.0000 -106.12134 -100.75058 5.37076 2.64880 -99.23877 1016.49361
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135.0000 -104.88776 -97.12131 7.76645 2.62096 -99.59098 1016.82531
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140.0000 -105.79112 -99.65062 6.14050 2.73125 -98.19561 1116.53112
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145.0000 -103.73452 -97.88367 5.85085 2.69396 -98.66742 1116.48248
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150.0000 -104.01931 -98.47816 5.54115 2.76018 -97.82961 1113.49467
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155.0000 -103.99368 -97.03585 6.95783 2.76643 -97.75059 1129.08689
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160.0000 -103.82916 -96.95933 6.86983 2.80125 -97.31005 1183.83356
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165.0000 -103.44661 -94.91158 8.53503 2.87418 -96.38729 1225.93995
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170.0000 -102.59655 -95.24624 7.35031 2.91590 -95.85950 1221.13189
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175.0000 -104.06860 -98.52175 5.54685 2.82733 -96.98012 1136.91288
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180.0000 -104.22841 -97.68937 6.53904 2.77058 -97.69803 1121.70667
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185.0000 -101.55244 -95.56070 5.99175 2.81960 -97.07785 1149.37383
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190.0000 -104.63793 -96.69906 7.93886 2.97393 -95.12532 1221.30708
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195.0000 -102.71999 -95.70560 7.01439 2.88804 -96.21196 1252.25268
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200.0000 -102.86370 -94.85938 8.00432 2.93300 -95.64316 1276.21361
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205.0000 -102.45477 -96.03735 6.41742 2.95883 -95.31645 1273.46932
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210.0000 -101.00131 -94.56754 6.43377 2.95151 -95.40897 1311.22726
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215.0000 -103.95636 -96.52645 7.42991 2.90800 -95.95950 1224.18760
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220.0000 -103.74073 -97.80041 5.94032 2.77966 -97.58312 1095.08487
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225.0000 -103.55132 -98.05200 5.49931 2.76642 -97.75071 1119.56888
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230.0000 -103.93881 -95.44365 8.49515 2.71877 -98.35355 1091.64412
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235.0000 -104.29239 -97.88039 6.41200 2.84099 -96.80720 1202.40803
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240.0000 -105.34712 -97.92545 7.42166 2.74894 -97.97185 1125.36372
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245.0000 -102.80903 -95.45926 7.34977 2.80189 -97.30186 1138.56541
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250.0000 -101.81922 -95.04339 6.77583 2.94829 -95.44978 1272.23708
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FREEZING PROCESS: loop number 2 T-loop= 1118.0000000000000
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main_MD> interactions number 2 at Temperature= 1118.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -3.53565 -0.90437 -0.42223
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force_rgl> df(natom) 3.26776 2.88981 1.27160
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255.0000 -105.64159 -99.51161 6.12997 2.78332 -97.53686 1147.08104
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260.0000 -104.02761 -98.01455 6.01306 2.79227 -97.42361 1114.36136
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265.0000 -103.90401 -96.64039 7.26363 2.81495 -97.13672 1182.92657
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270.0000 -101.21930 -93.56107 7.65822 2.98670 -94.96382 1306.21183
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275.0000 -102.01929 -95.42898 6.59031 3.09128 -93.64066 1372.15909
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280.0000 -103.04976 -95.65876 7.39100 2.94247 -95.52340 1220.99517
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285.0000 -104.33493 -97.39331 6.94162 2.89366 -96.14086 1225.70298
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290.0000 -104.59973 -97.64179 6.95793 2.80523 -97.25965 1146.87113
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295.0000 -104.22421 -97.40964 6.81457 2.70524 -98.52470 1090.61574
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300.0000 -104.68110 -96.16840 8.51270 2.78917 -97.46281 1140.85042
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305.0000 -105.03540 -98.22776 6.80764 2.83989 -96.82118 1209.90446
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310.0000 -104.11434 -98.47882 5.63552 2.72415 -98.28547 1079.59623
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315.0000 -104.38118 -98.17667 6.20451 2.77159 -97.68521 1134.45507
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320.0000 -103.28109 -97.35435 5.92674 2.80680 -97.23976 1133.53213
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325.0000 -104.64216 -98.34195 6.30020 2.81437 -97.14404 1130.77351
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330.0000 -104.16255 -98.67803 5.48452 2.75581 -97.88488 1153.99711
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335.0000 -104.32764 -96.93602 7.39162 2.78624 -97.49996 1153.95086
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340.0000 -104.38119 -98.08355 6.29764 2.80756 -97.23015 1136.00058
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345.0000 -103.77673 -96.46520 7.31154 2.84289 -96.78320 1164.99541
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350.0000 -103.93306 -97.62217 6.31090 2.82255 -97.04053 1137.03757
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355.0000 -104.12349 -97.81803 6.30546 2.77834 -97.59989 1165.80018
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360.0000 -104.44506 -97.58854 6.85652 2.73272 -98.17699 1110.37616
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365.0000 -104.42754 -97.68992 6.73762 2.82600 -96.99690 1179.73546
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370.0000 -104.05091 -98.39611 5.65480 2.70166 -98.57003 1080.45851
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375.0000 -105.24801 -99.52242 5.72558 2.70844 -98.48421 1115.14685
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380.0000 -105.51430 -100.15687 5.35743 2.60362 -99.81035 1033.44322
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385.0000 -102.82598 -97.09100 5.73498 2.68020 -98.84152 1049.02213
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390.0000 -104.02198 -98.06047 5.96151 2.76600 -97.75598 1143.08402
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395.0000 -105.70735 -100.53975 5.16760 2.59724 -99.89110 998.70391
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400.0000 -104.93153 -98.67141 6.26012 2.65917 -99.10757 1045.21766
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405.0000 -105.84540 -99.56214 6.28325 2.66920 -98.98062 1068.06874
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410.0000 -104.82767 -97.17309 7.65458 2.69372 -98.67048 1086.08475
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415.0000 -103.99812 -96.64498 7.35314 2.81658 -97.11604 1150.47097
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420.0000 -102.33369 -96.30669 6.02700 2.83860 -96.83749 1151.54040
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425.0000 -103.48467 -95.51994 7.96473 2.91411 -95.88211 1222.25348
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430.0000 -103.92442 -97.22357 6.70086 2.82862 -96.96376 1192.50034
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435.0000 -103.28883 -96.76559 6.52325 2.87685 -96.35358 1190.17237
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440.0000 -103.26953 -97.08725 6.18228 2.76042 -97.82655 1115.75361
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445.0000 -103.64353 -97.46401 6.17952 2.78202 -97.55333 1130.80517
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450.0000 -104.79921 -99.10485 5.69435 2.74230 -98.05578 1059.76078
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455.0000 -105.45720 -98.45714 7.00005 2.66452 -99.03983 1080.89331
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460.0000 -104.01337 -96.24712 7.76625 2.80631 -97.24597 1149.36910
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465.0000 -105.76386 -98.01832 7.74553 2.77935 -97.58704 1148.96016
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470.0000 -104.47272 -95.50928 8.96344 2.76659 -97.74852 1164.74405
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475.0000 -103.50370 -96.72279 6.78091 2.91983 -95.80980 1225.88433
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480.0000 -104.81155 -98.44530 6.36625 2.68319 -98.80359 1020.73355
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485.0000 -104.53114 -98.07601 6.45513 2.71320 -98.42397 1096.81431
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490.0000 -102.42403 -95.46848 6.95555 2.86134 -96.54976 1195.27541
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495.0000 -103.91299 -98.44101 5.47198 2.82877 -96.96186 1205.21051
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500.0000 -104.57130 -98.38809 6.18321 2.70232 -98.56158 1099.33223
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FREEZING PROCESS: loop number 3 T-loop= 1093.0000000000000
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main_MD> interactions number 3 at Temperature= 1093.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.30306 1.98939 -1.87529
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force_rgl> df(natom) 4.13660 1.37034 -1.02212
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505.0000 -105.10475 -97.65952 7.44523 2.68431 -98.78952 1083.99287
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510.0000 -105.60224 -98.12918 7.47306 2.69094 -98.70559 1054.31992
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515.0000 -105.13872 -98.58031 6.55841 2.65014 -99.22182 1065.40559
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520.0000 -103.05008 -96.79771 6.25238 2.73415 -98.15892 1034.03799
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525.0000 -103.84970 -95.88506 7.96463 2.91559 -95.86342 1219.18269
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530.0000 -103.66173 -96.59662 7.06511 2.87843 -96.33351 1209.77396
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535.0000 -104.42621 -97.81527 6.61094 2.73481 -98.15055 1092.61571
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540.0000 -103.54228 -96.15452 7.38776 2.90031 -96.05675 1254.19295
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545.0000 -104.92247 -97.13197 7.79050 2.78885 -97.46692 1152.39582
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550.0000 -103.38903 -95.94910 7.43993 2.88965 -96.19158 1254.67854
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555.0000 -103.26479 -96.51475 6.75004 2.89887 -96.07499 1222.02579
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560.0000 -105.69601 -97.87534 7.82067 2.84058 -96.81248 1177.94305
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565.0000 -103.01352 -96.47310 6.54042 2.77795 -97.60480 1155.93446
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570.0000 -104.61501 -98.96128 5.65373 2.74520 -98.01915 1093.20527
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575.0000 -104.05162 -96.06016 7.99145 2.81116 -97.18467 1128.10402
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580.0000 -102.81215 -97.82471 4.98744 2.83742 -96.85235 1174.60912
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585.0000 -104.02908 -96.55319 7.47589 2.83984 -96.82177 1196.18171
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|
590.0000 -103.66364 -97.39916 6.26448 2.82383 -97.02431 1164.90257
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|
595.0000 -104.69554 -97.05702 7.63852 2.75634 -97.87822 1114.05735
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600.0000 -104.24433 -96.42836 7.81598 2.81482 -97.13837 1126.49152
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|
605.0000 -105.09112 -97.37242 7.71870 2.88047 -96.30770 1219.05134
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|
610.0000 -104.38926 -98.65488 5.73438 2.73958 -98.09017 1073.21027
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|
615.0000 -104.56610 -98.19588 6.37022 2.69268 -98.68352 1072.64022
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|
620.0000 -105.88328 -99.73962 6.14367 2.70893 -98.47801 1051.28964
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|
625.0000 -106.52481 -100.33929 6.18551 2.69012 -98.71595 1089.95393
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|
630.0000 -106.21517 -99.52501 6.69015 2.57277 -100.20057 1040.11475
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|
635.0000 -106.25679 -99.83096 6.42583 2.57786 -100.13617 978.18386
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|
640.0000 -106.53733 -100.41518 6.12215 2.55931 -100.37092 963.09174
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645.0000 -104.96853 -98.01959 6.94895 2.68418 -98.79115 1030.18850
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650.0000 -104.41776 -98.65607 5.76169 2.75216 -97.93111 1099.74908
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|
655.0000 -103.64720 -97.37195 6.27526 2.69887 -98.60523 1053.83756
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|
660.0000 -103.99691 -95.74629 8.25062 2.88839 -96.20757 1258.29809
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|
665.0000 -100.85470 -94.85652 5.99818 2.97993 -95.04948 1312.19695
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|
670.0000 -102.32706 -96.85784 5.46922 2.88532 -96.24643 1243.04302
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|
675.0000 -105.67203 -100.60044 5.07159 2.70312 -98.55151 1052.52506
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|
680.0000 -104.88393 -100.08748 4.79645 2.53172 -100.71992 922.48527
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|
685.0000 -104.32599 -97.09481 7.23117 2.71660 -98.38093 1062.13669
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|
690.0000 -105.89596 -100.48266 5.41330 2.68016 -98.84203 1071.46132
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|
695.0000 -105.29744 -99.61171 5.68573 2.55176 -100.46642 973.73989
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|
700.0000 -104.17925 -98.07226 6.10699 2.72363 -98.29197 1077.17624
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|
705.0000 -106.06100 -99.21155 6.84944 2.70839 -98.48481 1084.83110
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|
710.0000 -104.08834 -98.16225 5.92609 2.73925 -98.09445 1060.38363
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|
715.0000 -104.96099 -98.49176 6.46923 2.76818 -97.72844 1098.23584
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|
720.0000 -103.95190 -97.71849 6.23341 2.71089 -98.45315 1045.09654
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|
725.0000 -102.27398 -95.21306 7.06093 2.88122 -96.29828 1230.50742
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|
730.0000 -104.18911 -95.51831 8.67080 2.91561 -95.86316 1248.11359
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735.0000 -104.19547 -96.55147 7.64400 2.85177 -96.67086 1158.20041
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740.0000 -102.80117 -97.29539 5.50578 2.82732 -96.98021 1142.07027
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745.0000 -106.17845 -99.87702 6.30143 2.67495 -98.90785 1041.08793
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750.0000 -105.79632 -99.44727 6.34905 2.57473 -100.17585 1004.09280
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FREEZING PROCESS: loop number 4 T-loop= 1068.0000000000000
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main_MD> interactions number 4 at Temperature= 1068.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.94082 -0.09475 -3.98228
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force_rgl> df(natom) -1.26363 -11.83833 -3.07864
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755.0000 -106.54240 -99.72189 6.82051 2.63278 -99.44140 1011.81374
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760.0000 -103.81091 -96.37380 7.43711 2.77354 -97.66060 1128.39392
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765.0000 -104.31043 -97.47568 6.83475 2.83596 -96.87094 1207.16161
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770.0000 -103.73508 -98.37018 5.36490 2.75546 -97.88929 1128.80519
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|
775.0000 -105.73736 -98.63440 7.10296 2.68256 -98.81161 1047.94293
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|
780.0000 -104.48199 -98.42473 6.05727 2.65151 -99.20444 1014.96327
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|
785.0000 -104.70139 -97.99770 6.70370 2.66234 -99.06740 1072.47142
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790.0000 -104.38339 -99.19940 5.18399 2.66160 -99.07678 1055.67501
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|
795.0000 -104.54954 -98.91269 5.63686 2.63980 -99.35260 1024.50138
|
|
800.0000 -105.42798 -98.90362 6.52436 2.67397 -98.92035 1053.53521
|
|
805.0000 -104.73843 -98.70153 6.03690 2.67393 -98.92082 1041.93091
|
|
810.0000 -103.95029 -96.47995 7.47035 2.86339 -96.52388 1179.82089
|
|
815.0000 -103.91035 -96.89957 7.01078 2.88541 -96.24529 1212.31299
|
|
820.0000 -104.25416 -98.94211 5.31205 2.72481 -98.27714 1079.80397
|
|
825.0000 -105.33826 -98.15144 7.18682 2.69718 -98.62662 1019.76048
|
|
830.0000 -105.41733 -97.31163 8.10569 2.83442 -96.89037 1197.32696
|
|
835.0000 -106.01537 -100.37477 5.64060 2.68091 -98.83250 1050.28567
|
|
840.0000 -106.57771 -100.26230 6.31541 2.65923 -99.10683 1018.61794
|
|
845.0000 -105.11119 -99.27973 5.83147 2.65158 -99.20355 995.67525
|
|
850.0000 -104.81724 -99.02066 5.79658 2.65333 -99.18138 1034.95138
|
|
855.0000 -104.55300 -98.22131 6.33169 2.68127 -98.82790 1061.50198
|
|
860.0000 -105.31774 -98.81899 6.49875 2.72551 -98.26823 1088.62863
|
|
865.0000 -104.61917 -98.66681 5.95236 2.67017 -98.96833 1032.40952
|
|
870.0000 -105.18344 -99.46950 5.71394 2.66592 -99.02212 1038.64193
|
|
875.0000 -107.05326 -100.03406 7.01920 2.65114 -99.20909 1053.50071
|
|
880.0000 -104.90876 -98.70376 6.20500 2.67057 -98.96328 1085.63157
|
|
885.0000 -104.09729 -98.39709 5.70020 2.72932 -98.22008 1055.05740
|
|
890.0000 -106.05778 -100.96883 5.08895 2.60239 -99.82595 980.73634
|
|
895.0000 -104.60317 -98.49056 6.11261 2.61133 -99.71274 1010.12684
|
|
900.0000 -104.48530 -99.13342 5.35187 2.71195 -98.43981 1083.69468
|
|
905.0000 -105.65538 -99.13561 6.51977 2.69111 -98.70344 1096.43715
|
|
910.0000 -105.84207 -99.59143 6.25064 2.63892 -99.36374 1036.56123
|
|
915.0000 -104.72596 -98.23274 6.49322 2.64157 -99.33022 977.59602
|
|
920.0000 -105.91565 -99.25838 6.65728 2.65165 -99.20267 1023.87872
|
|
925.0000 -103.87710 -98.17652 5.70058 2.66399 -99.04655 1043.21008
|
|
930.0000 -103.63453 -96.96942 6.66511 2.78328 -97.53736 1124.90484
|
|
935.0000 -104.34596 -97.47163 6.87433 2.81361 -97.15361 1143.26486
|
|
940.0000 -105.57239 -99.22337 6.34902 2.68710 -98.75413 963.99422
|
|
945.0000 -105.20787 -99.09246 6.11541 2.63984 -99.35205 1021.31262
|
|
950.0000 -105.71899 -99.83477 5.88422 2.59975 -99.85930 1012.42093
|
|
955.0000 -105.14656 -99.09204 6.05452 2.65506 -99.15950 1083.55603
|
|
960.0000 -104.88147 -99.60923 5.27224 2.59276 -99.94779 1025.99061
|
|
965.0000 -106.64367 -100.74452 5.89915 2.57247 -100.20443 977.87931
|
|
970.0000 -105.37238 -100.38947 4.98291 2.58358 -100.06385 1006.73151
|
|
975.0000 -105.83817 -100.51250 5.32567 2.55798 -100.38775 974.70084
|
|
980.0000 -103.77926 -98.63840 5.14087 2.57450 -100.17869 972.06530
|
|
985.0000 -105.24033 -100.67256 4.56777 2.60772 -99.75843 1037.40504
|
|
990.0000 -105.67034 -98.80534 6.86500 2.67817 -98.86715 1084.96018
|
|
995.0000 -106.22525 -100.00514 6.22012 2.59949 -99.86262 1007.92496
|
|
1000.0000 -104.83925 -98.47883 6.36042 2.62618 -99.52490 1011.31918
|
|
FREEZING PROCESS: loop number 5 T-loop= 1043.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1043.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.03125 6.45603 -4.86878
|
|
force_rgl> df(natom) -2.86699 -0.05771 -0.70982
|
|
1005.0000 -103.15699 -97.02977 6.12722 2.81773 -97.10149 1178.93820
|
|
1010.0000 -103.88603 -97.70533 6.18070 2.80194 -97.30131 1165.49038
|
|
1015.0000 -103.83269 -96.72020 7.11249 2.83879 -96.83511 1160.19422
|
|
1020.0000 -102.42632 -96.57046 5.85586 2.86375 -96.51935 1201.58443
|
|
1025.0000 -104.24836 -97.65531 6.59305 2.78723 -97.48738 1125.59400
|
|
1030.0000 -106.57619 -99.08825 7.48794 2.77436 -97.65023 1146.43657
|
|
1035.0000 -105.60565 -99.27550 6.33015 2.62697 -99.51490 1016.14846
|
|
1040.0000 -104.58053 -98.35191 6.22862 2.69419 -98.66450 1073.27889
|
|
1045.0000 -104.09907 -96.57375 7.52532 2.77278 -97.67017 1145.08702
|
|
1050.0000 -104.40554 -97.79730 6.60824 2.75520 -97.89264 1106.32101
|
|
1055.0000 -105.82251 -101.42535 4.39716 2.60679 -99.77022 952.05376
|
|
1060.0000 -105.95970 -100.35589 5.60380 2.57226 -100.20714 974.89711
|
|
1065.0000 -104.89902 -99.10013 5.79890 2.61162 -99.70917 989.99494
|
|
1070.0000 -105.32090 -100.21353 5.10737 2.62311 -99.56378 959.20673
|
|
1075.0000 -106.52294 -101.25023 5.27271 2.51246 -100.96369 911.59810
|
|
1080.0000 -106.24692 -99.90240 6.34452 2.51620 -100.91629 914.86919
|
|
1085.0000 -104.58496 -99.70343 4.88153 2.60722 -99.76480 1013.50705
|
|
1090.0000 -105.89439 -99.61405 6.28033 2.57647 -100.15384 993.33971
|
|
1095.0000 -106.40096 -100.06195 6.33902 2.65189 -99.19965 1085.30138
|
|
1100.0000 -104.28968 -98.74008 5.54960 2.64809 -99.24772 1011.04447
|
|
1105.0000 -104.13625 -97.85617 6.28008 2.71313 -98.42485 1084.47896
|
|
1110.0000 -104.29424 -97.60363 6.69061 2.68342 -98.80077 1050.77335
|
|
1115.0000 -103.89243 -98.10078 5.79166 2.77786 -97.60594 1110.73701
|
|
1120.0000 -104.96547 -98.12822 6.83725 2.69265 -98.68393 1101.31682
|
|
1125.0000 -103.21416 -98.00503 5.20913 2.78954 -97.45812 1132.78211
|
|
1130.0000 -100.97792 -94.86981 6.10811 2.84749 -96.72497 1134.59375
|
|
1135.0000 -104.17286 -98.13198 6.04088 2.77331 -97.66346 1131.68795
|
|
1140.0000 -105.87035 -99.85545 6.01490 2.74788 -97.98519 1092.15415
|
|
1145.0000 -105.43217 -99.68526 5.74691 2.61567 -99.65789 992.95627
|
|
1150.0000 -104.87125 -99.82950 5.04175 2.58983 -99.98482 974.45443
|
|
1155.0000 -105.25496 -99.16283 6.09213 2.61586 -99.65543 1012.06796
|
|
1160.0000 -105.05338 -99.59075 5.46263 2.56721 -100.27100 972.06890
|
|
1165.0000 -104.70399 -98.76530 5.93868 2.67931 -98.85268 1083.51925
|
|
1170.0000 -105.31796 -98.93180 6.38617 2.71147 -98.44583 1071.01830
|
|
1175.0000 -106.17329 -99.82459 6.34870 2.60930 -99.73848 959.14734
|
|
1180.0000 -105.02995 -98.98247 6.04748 2.54889 -100.50276 971.50401
|
|
1185.0000 -106.97393 -100.46400 6.50993 2.58976 -99.98562 1010.34023
|
|
1190.0000 -105.30203 -99.86810 5.43393 2.55040 -100.48363 951.38035
|
|
1195.0000 -106.38421 -100.36989 6.01432 2.53729 -100.64948 937.83800
|
|
1200.0000 -104.64703 -98.60842 6.03862 2.67890 -98.85793 1069.50724
|
|
1205.0000 -105.25565 -100.01358 5.24207 2.66307 -99.05821 1029.42490
|
|
1210.0000 -104.36785 -98.82251 5.54534 2.66247 -99.06585 1044.48188
|
|
1215.0000 -105.41900 -99.67968 5.73932 2.63863 -99.36735 1008.84423
|
|
1220.0000 -105.64684 -99.88376 5.76308 2.58137 -100.09177 992.09649
|
|
1225.0000 -103.60729 -96.91174 6.69555 2.67421 -98.91724 1072.62881
|
|
1230.0000 -103.95799 -98.32060 5.63739 2.79833 -97.34694 1141.96570
|
|
1235.0000 -104.84835 -99.64991 5.19844 2.65978 -99.09981 1052.39048
|
|
1240.0000 -105.99836 -100.85460 5.14376 2.58988 -99.98417 950.37570
|
|
1245.0000 -104.68990 -99.05808 5.63181 2.54810 -100.51269 955.36668
|
|
1250.0000 -105.31569 -98.86471 6.45098 2.71604 -98.38803 1106.66062
|
|
FREEZING PROCESS: loop number 6 T-loop= 1018.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1018.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 8.70470 -3.32044 -4.81975
|
|
force_rgl> df(natom) -2.71979 1.54231 0.64929
|
|
1255.0000 -106.75212 -98.59925 8.15287 2.65433 -99.16877 1049.57757
|
|
1260.0000 -105.35323 -100.60217 4.75106 2.64011 -99.34864 1063.73142
|
|
1265.0000 -106.37057 -99.80417 6.56640 2.58891 -99.99645 979.01163
|
|
1270.0000 -105.16809 -98.81182 6.35627 2.55851 -100.38101 961.15874
|
|
1275.0000 -104.95062 -99.45487 5.49575 2.62988 -99.47805 1042.36824
|
|
1280.0000 -105.44807 -100.08193 5.36614 2.61165 -99.70876 991.00563
|
|
1285.0000 -104.68139 -99.28345 5.39794 2.65492 -99.16134 1029.66639
|
|
1290.0000 -104.43482 -98.37172 6.06310 2.68375 -98.79660 1037.30934
|
|
1295.0000 -103.55422 -97.55695 5.99727 2.74635 -98.00454 1073.07914
|
|
1300.0000 -105.11428 -98.97851 6.13577 2.64636 -99.26961 996.17122
|
|
1305.0000 -105.36968 -100.28665 5.08304 2.62473 -99.54326 973.56099
|
|
1310.0000 -105.77024 -100.54819 5.22205 2.60958 -99.73495 1004.03073
|
|
1315.0000 -106.75509 -99.56058 7.19451 2.57836 -100.12996 951.80656
|
|
1320.0000 -107.28991 -101.50453 5.78538 2.56393 -100.31249 988.58536
|
|
1325.0000 -106.31170 -100.72845 5.58326 2.49223 -101.21955 951.70694
|
|
1330.0000 -106.88148 -102.18342 4.69806 2.48248 -101.34288 918.77476
|
|
1335.0000 -106.85647 -101.13849 5.71797 2.46253 -101.59539 894.60968
|
|
1340.0000 -105.68193 -100.25216 5.42977 2.61147 -99.71105 1016.71769
|
|
1345.0000 -103.67006 -98.95141 4.71865 2.67847 -98.86336 1016.85120
|
|
1350.0000 -103.51276 -98.09724 5.41552 2.68564 -98.77261 1068.39939
|
|
1355.0000 -103.71823 -98.26767 5.45056 2.70356 -98.54594 1026.68066
|
|
1360.0000 -104.31419 -98.45946 5.85473 2.73409 -98.15974 1108.50438
|
|
1365.0000 -104.94719 -98.37059 6.57661 2.71916 -98.34853 1096.95915
|
|
1370.0000 -105.91860 -98.80867 7.10993 2.70647 -98.50917 1092.79690
|
|
1375.0000 -105.90451 -99.15304 6.75147 2.69283 -98.68170 1075.21672
|
|
1380.0000 -104.54930 -98.89196 5.65735 2.69394 -98.66767 1077.04985
|
|
1385.0000 -105.56511 -98.91509 6.65003 2.66489 -99.03513 1038.60381
|
|
1390.0000 -105.56344 -98.04741 7.51603 2.76137 -97.81461 1125.14062
|
|
1395.0000 -106.63139 -101.04263 5.58875 2.57533 -100.16822 917.34178
|
|
1400.0000 -105.80442 -100.18917 5.61525 2.53119 -100.72667 927.06001
|
|
1405.0000 -108.12149 -102.10158 6.01991 2.49540 -101.17953 942.43591
|
|
1410.0000 -107.22403 -100.64901 6.57502 2.47856 -101.39256 882.02062
|
|
1415.0000 -106.18143 -101.04689 5.13454 2.50796 -101.02053 926.49002
|
|
1420.0000 -106.92151 -102.26112 4.66039 2.47177 -101.47840 920.86834
|
|
1425.0000 -105.78601 -100.29430 5.49171 2.49539 -101.17956 939.73030
|
|
1430.0000 -106.09703 -101.56126 4.53577 2.56503 -100.29860 988.21780
|
|
1435.0000 -107.56431 -102.13486 5.42945 2.45633 -101.67371 897.07138
|
|
1440.0000 -105.36757 -101.50975 3.85782 2.41940 -102.14095 870.61427
|
|
1445.0000 -106.16041 -100.90637 5.25404 2.48961 -101.25270 901.95657
|
|
1450.0000 -106.23985 -99.29086 6.94899 2.55152 -100.46949 946.89679
|
|
1455.0000 -105.35391 -99.36073 5.99318 2.58772 -100.01153 991.87118
|
|
1460.0000 -104.92819 -98.27057 6.65763 2.65369 -99.17692 1010.17933
|
|
1465.0000 -105.33167 -99.65277 5.67890 2.67759 -98.87454 1068.98510
|
|
1470.0000 -104.38258 -98.31604 6.06654 2.67720 -98.87941 1042.33977
|
|
1475.0000 -105.32929 -99.43681 5.89247 2.67554 -98.90043 1037.09133
|
|
1480.0000 -104.90034 -98.37376 6.52658 2.67510 -98.90606 1074.21652
|
|
1485.0000 -106.14224 -100.22733 5.91491 2.62883 -99.49137 1026.85865
|
|
1490.0000 -107.03450 -101.84037 5.19412 2.54407 -100.56370 925.73553
|
|
1495.0000 -107.23384 -100.67183 6.56201 2.49371 -101.20088 918.45131
|
|
1500.0000 -106.87332 -101.64800 5.22532 2.45007 -101.75293 911.90998
|
|
FREEZING PROCESS: loop number 7 T-loop= 993.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 993.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.23783 0.64649 1.28404
|
|
force_rgl> df(natom) 0.89696 -3.44374 1.55556
|
|
1505.0000 -105.76167 -98.50635 7.25532 2.61905 -99.61509 1006.54086
|
|
1510.0000 -103.84995 -99.71336 4.13659 2.69502 -98.65400 1064.16889
|
|
1515.0000 -105.54637 -99.10702 6.43935 2.66019 -99.09458 1039.51987
|
|
1520.0000 -105.09058 -99.37889 5.71170 2.61393 -99.67995 1002.13269
|
|
1525.0000 -105.36883 -100.34968 5.01916 2.61479 -99.66903 1015.41447
|
|
1530.0000 -105.00888 -99.92709 5.08179 2.54647 -100.53333 943.32031
|
|
1535.0000 -103.91799 -98.58852 5.32947 2.65897 -99.11003 1042.84364
|
|
1540.0000 -104.82488 -99.99244 4.83244 2.68199 -98.81880 1043.17803
|
|
1545.0000 -105.39795 -100.06543 5.33252 2.52640 -100.78726 905.80009
|
|
1550.0000 -104.93811 -100.01099 4.92712 2.60548 -99.78677 1027.73850
|
|
1555.0000 -107.72197 -101.91497 5.80700 2.50456 -101.06360 923.17595
|
|
1560.0000 -107.03597 -101.71924 5.31673 2.43811 -101.90422 859.38253
|
|
1565.0000 -106.93379 -101.51117 5.42261 2.45510 -101.68933 869.48041
|
|
1570.0000 -105.83172 -101.26919 4.56253 2.53092 -100.73008 955.17083
|
|
1575.0000 -106.08114 -100.25316 5.82799 2.49403 -101.19685 870.45012
|
|
1580.0000 -105.05604 -98.79561 6.26043 2.59856 -99.87439 983.87536
|
|
1585.0000 -106.92225 -100.98010 5.94215 2.60849 -99.74872 1036.57069
|
|
1590.0000 -106.45292 -100.76609 5.68683 2.50416 -101.06865 955.16335
|
|
1595.0000 -105.29411 -99.74813 5.54598 2.50188 -101.09749 933.19423
|
|
1600.0000 -106.70440 -100.59582 6.10858 2.59151 -99.96356 963.43161
|
|
1605.0000 -105.71196 -99.32201 6.38995 2.63665 -99.39247 1048.74396
|
|
1610.0000 -105.38434 -99.99299 5.39135 2.60243 -99.82543 973.02367
|
|
1615.0000 -107.17965 -100.82843 6.35122 2.57612 -100.15821 992.49012
|
|
1620.0000 -104.78844 -98.74653 6.04191 2.62322 -99.56233 1018.45601
|
|
1625.0000 -104.76455 -99.02946 5.73509 2.69291 -98.68063 1067.49859
|
|
1630.0000 -104.59411 -97.82734 6.76677 2.65067 -99.21512 1020.76324
|
|
1635.0000 -104.70174 -99.34452 5.35722 2.67820 -98.86676 1086.69844
|
|
1640.0000 -105.37680 -99.09344 6.28336 2.60955 -99.73534 1024.83361
|
|
1645.0000 -106.35171 -101.22881 5.12290 2.58655 -100.02627 989.78302
|
|
1650.0000 -106.12421 -100.98417 5.14005 2.56412 -100.31007 951.56558
|
|
1655.0000 -104.80794 -99.07186 5.73608 2.58443 -100.05316 1022.89057
|
|
1660.0000 -105.73916 -101.48363 4.25552 2.53059 -100.73433 924.78152
|
|
1665.0000 -105.60393 -100.71998 4.88395 2.50458 -101.06328 918.09083
|
|
1670.0000 -106.82937 -101.88862 4.94075 2.46178 -101.60484 878.90322
|
|
1675.0000 -106.80903 -102.09890 4.71013 2.44800 -101.77915 876.49984
|
|
1680.0000 -106.35594 -101.94794 4.40800 2.38932 -102.52151 839.03082
|
|
1685.0000 -106.04169 -100.79445 5.24725 2.48678 -101.28857 891.74086
|
|
1690.0000 -107.48332 -101.04791 6.43541 2.50457 -101.06348 904.49177
|
|
1695.0000 -106.99853 -100.87892 6.11960 2.47610 -101.42364 910.46431
|
|
1700.0000 -106.13411 -101.15659 4.97751 2.48390 -101.32498 922.28774
|
|
1705.0000 -107.12163 -99.91095 7.21068 2.55265 -100.45522 982.78831
|
|
1710.0000 -107.00923 -101.50043 5.50880 2.53043 -100.73631 937.33070
|
|
1715.0000 -106.85689 -101.99316 4.86373 2.39294 -102.47574 837.75872
|
|
1720.0000 -106.36096 -101.04734 5.31362 2.45496 -101.69111 881.30379
|
|
1725.0000 -105.84668 -101.55016 4.29652 2.50320 -101.08084 934.97278
|
|
1730.0000 -107.81187 -101.85559 5.95628 2.46342 -101.58402 889.13640
|
|
1735.0000 -105.33379 -100.69437 4.63943 2.53102 -100.72877 934.22395
|
|
1740.0000 -104.84570 -100.16428 4.68142 2.53681 -100.65559 938.55043
|
|
1745.0000 -103.97146 -99.26850 4.70296 2.71097 -98.45222 1054.58037
|
|
1750.0000 -106.75581 -100.13090 6.62491 2.63819 -99.37294 1044.56021
|
|
FREEZING PROCESS: loop number 8 T-loop= 968.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 968.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.92641 0.55349 -2.93194
|
|
force_rgl> df(natom) -2.21267 2.02933 -1.14766
|
|
1755.0000 -106.63741 -99.89693 6.74049 2.52306 -100.82958 964.76529
|
|
1760.0000 -105.76629 -99.67843 6.08787 2.62353 -99.55843 1011.74266
|
|
1765.0000 -105.52010 -99.52894 5.99116 2.67464 -98.91180 1023.13158
|
|
1770.0000 -105.89488 -99.60418 6.29071 2.60307 -99.81724 987.93499
|
|
1775.0000 -106.09635 -100.49376 5.60259 2.59355 -99.93774 1032.16518
|
|
1780.0000 -105.04705 -100.67993 4.36712 2.49938 -101.12917 889.91665
|
|
1785.0000 -105.60905 -100.26267 5.34638 2.57428 -100.18148 913.38309
|
|
1790.0000 -106.24762 -99.56802 6.67960 2.55390 -100.43941 962.31570
|
|
1795.0000 -105.88161 -99.37289 6.50873 2.60070 -99.84723 993.56029
|
|
1800.0000 -106.39937 -100.56746 5.83191 2.57935 -100.11735 992.02729
|
|
1805.0000 -106.96529 -102.21392 4.75137 2.43757 -101.91110 894.46769
|
|
1810.0000 -106.74827 -101.77150 4.97678 2.37851 -102.65830 815.00467
|
|
1815.0000 -106.75544 -102.26838 4.48706 2.39796 -102.41229 859.81150
|
|
1820.0000 -106.03597 -100.40842 5.62756 2.46964 -101.50543 922.63834
|
|
1825.0000 -106.24388 -98.46464 7.77924 2.65909 -99.10861 1050.78807
|
|
1830.0000 -104.75125 -97.87895 6.87230 2.72476 -98.27770 1099.25523
|
|
1835.0000 -105.18781 -100.08732 5.10049 2.65284 -99.18758 1088.77716
|
|
1840.0000 -106.20130 -99.96624 6.23505 2.56478 -100.30177 965.50084
|
|
1845.0000 -105.37846 -100.54555 4.83291 2.54686 -100.52846 914.56398
|
|
1850.0000 -106.30131 -100.95340 5.34791 2.53045 -100.73598 963.88912
|
|
1855.0000 -104.83098 -98.18917 6.64181 2.59726 -99.89082 981.96496
|
|
1860.0000 -102.54762 -96.49023 6.05739 2.76017 -97.82968 1143.88907
|
|
1865.0000 -104.29828 -97.78649 6.51178 2.82290 -97.03610 1157.93089
|
|
1870.0000 -106.29555 -100.49885 5.79670 2.62881 -99.49168 1006.94534
|
|
1875.0000 -105.75615 -100.70014 5.05601 2.54895 -100.50200 943.60250
|
|
1880.0000 -105.82673 -100.98167 4.84505 2.52881 -100.75684 954.35613
|
|
1885.0000 -106.76099 -101.30603 5.45496 2.50609 -101.04424 906.83291
|
|
1890.0000 -106.03944 -99.51048 6.52896 2.52298 -100.83053 928.02686
|
|
1895.0000 -104.89939 -99.42067 5.47871 2.68122 -98.82863 1096.74222
|
|
1900.0000 -106.20503 -101.77179 4.43324 2.53180 -100.71892 935.70332
|
|
1905.0000 -107.14453 -101.59166 5.55287 2.43270 -101.97266 840.16549
|
|
1910.0000 -107.24479 -102.20487 5.03992 2.47402 -101.45000 904.17081
|
|
1915.0000 -106.77534 -101.11816 5.65718 2.44298 -101.84266 868.17402
|
|
1920.0000 -106.08875 -100.29624 5.79251 2.55370 -100.44183 953.34431
|
|
1925.0000 -105.46181 -100.52449 4.93732 2.56818 -100.25873 988.66979
|
|
1930.0000 -105.32614 -99.82029 5.50584 2.55559 -100.41792 938.68402
|
|
1935.0000 -105.74723 -99.72742 6.01982 2.60939 -99.73738 1017.58835
|
|
1940.0000 -105.26402 -99.75003 5.51398 2.65270 -99.18933 1048.06201
|
|
1945.0000 -105.67659 -100.20686 5.46973 2.53877 -100.63072 944.14134
|
|
1950.0000 -105.58065 -100.47658 5.10407 2.53591 -100.66699 980.08910
|
|
1955.0000 -105.11212 -100.18228 4.92983 2.60136 -99.83893 978.33183
|
|
1960.0000 -105.13116 -100.37440 4.75676 2.54629 -100.53563 944.01833
|
|
1965.0000 -105.15821 -98.62273 6.53547 2.66011 -99.09563 1037.59749
|
|
1970.0000 -105.12084 -100.59083 4.53000 2.60278 -99.82094 987.56473
|
|
1975.0000 -106.97291 -101.17017 5.80274 2.49374 -101.20047 918.09896
|
|
1980.0000 -105.05677 -99.39161 5.66516 2.59647 -99.90073 1015.51920
|
|
1985.0000 -106.81558 -100.19033 6.62524 2.62204 -99.57734 978.58684
|
|
1990.0000 -106.73913 -99.51285 7.22628 2.60510 -99.79161 974.77681
|
|
1995.0000 -106.03281 -100.44056 5.59225 2.63262 -99.44345 975.31971
|
|
2000.0000 -104.50256 -99.47083 5.03173 2.60038 -99.85128 985.38638
|
|
FREEZING PROCESS: loop number 9 T-loop= 943.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 943.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.96089 -2.17783 2.41265
|
|
force_rgl> df(natom) 5.44855 -6.66933 -8.01124
|
|
2005.0000 -104.30644 -97.98914 6.31730 2.65178 -99.20108 1050.77912
|
|
2010.0000 -104.03795 -96.83307 7.20488 2.77037 -97.70071 1123.98923
|
|
2015.0000 -105.24145 -99.52693 5.71453 2.74503 -98.02131 1122.20153
|
|
2020.0000 -105.35767 -100.52750 4.83016 2.55827 -100.38405 976.61329
|
|
2025.0000 -105.14637 -98.93999 6.20637 2.62999 -99.47673 1035.61959
|
|
2030.0000 -102.77738 -97.52361 5.25378 2.72296 -98.30053 1046.92221
|
|
2035.0000 -103.55888 -97.78933 5.76955 2.81207 -97.17314 1114.00504
|
|
2040.0000 -105.62967 -99.36915 6.26052 2.68987 -98.71910 1052.28610
|
|
2045.0000 -105.71920 -100.13748 5.58172 2.59944 -99.86318 998.76647
|
|
2050.0000 -107.41567 -102.00864 5.40703 2.50370 -101.07444 917.51469
|
|
2055.0000 -104.99044 -99.76108 5.22937 2.51609 -100.91777 920.68894
|
|
2060.0000 -106.86901 -102.03846 4.83055 2.52949 -100.74817 938.38276
|
|
2065.0000 -105.79867 -100.85265 4.94602 2.53051 -100.73531 957.05745
|
|
2070.0000 -106.52088 -100.53326 5.98762 2.54590 -100.54053 965.31152
|
|
2075.0000 -105.28237 -99.15681 6.12556 2.59481 -99.92181 993.43746
|
|
2080.0000 -106.04037 -100.69588 5.34448 2.56513 -100.29733 935.60956
|
|
2085.0000 -106.12237 -101.14898 4.97338 2.50519 -101.05555 890.87690
|
|
2090.0000 -106.62033 -101.77876 4.84157 2.52594 -100.79308 950.99606
|
|
2095.0000 -106.47687 -100.70537 5.77150 2.51535 -100.92714 946.31845
|
|
2100.0000 -105.49422 -100.35503 5.13920 2.52195 -100.84363 904.33805
|
|
2105.0000 -106.14095 -99.69754 6.44342 2.57875 -100.12496 931.95637
|
|
2110.0000 -105.59260 -99.36506 6.22754 2.63998 -99.35032 998.69924
|
|
2115.0000 -105.23466 -99.62339 5.61126 2.62201 -99.57771 1003.84714
|
|
2120.0000 -105.34196 -98.34304 6.99892 2.59874 -99.87202 951.06451
|
|
2125.0000 -106.05966 -101.22677 4.83290 2.54452 -100.55804 937.14121
|
|
2130.0000 -107.60689 -102.83012 4.77677 2.47621 -101.42228 881.55176
|
|
2135.0000 -106.04861 -101.41263 4.63597 2.44011 -101.87897 870.60643
|
|
2140.0000 -106.04187 -101.45229 4.58958 2.51077 -100.98498 891.07368
|
|
2145.0000 -106.39798 -101.97709 4.42090 2.41160 -102.23962 846.93338
|
|
2150.0000 -106.99765 -102.38344 4.61421 2.35466 -102.96005 822.43936
|
|
2155.0000 -106.20791 -101.19891 5.00900 2.46124 -101.61166 903.96283
|
|
2160.0000 -105.78871 -100.31202 5.47669 2.49900 -101.13393 946.22872
|
|
2165.0000 -105.79157 -100.13517 5.65640 2.54262 -100.58211 918.97593
|
|
2170.0000 -106.72540 -100.77687 5.94853 2.62051 -99.59660 982.55168
|
|
2175.0000 -106.79789 -101.85951 4.93838 2.50792 -101.02107 934.49628
|
|
2180.0000 -106.72463 -101.74537 4.97926 2.49693 -101.16010 883.87662
|
|
2185.0000 -107.22415 -101.96804 5.25611 2.53412 -100.68956 961.32920
|
|
2190.0000 -107.22950 -101.88220 5.34729 2.43610 -101.92975 880.93923
|
|
2195.0000 -107.75073 -103.22779 4.52294 2.36916 -102.77660 803.09720
|
|
2200.0000 -106.92419 -102.48747 4.43672 2.39123 -102.49741 830.65496
|
|
2205.0000 -104.05140 -99.06758 4.98382 2.54259 -100.58245 956.71950
|
|
2210.0000 -106.07832 -100.40665 5.67167 2.57328 -100.19422 977.74875
|
|
2215.0000 -105.37119 -99.92897 5.44222 2.59391 -99.93313 984.39854
|
|
2220.0000 -104.84606 -99.08100 5.76506 2.60058 -99.84882 973.31642
|
|
2225.0000 -106.40793 -100.76153 5.64639 2.59964 -99.86070 1004.43613
|
|
2230.0000 -106.39757 -100.79104 5.60652 2.52163 -100.84761 924.22288
|
|
2235.0000 -106.63565 -100.59696 6.03869 2.56009 -100.36111 937.66615
|
|
2240.0000 -107.13724 -100.33719 6.80005 2.48922 -101.25769 908.36079
|
|
2245.0000 -105.09360 -100.44007 4.65353 2.56476 -100.30194 939.85644
|
|
2250.0000 -105.89304 -100.85440 5.03864 2.56452 -100.30505 942.41100
|
|
FREEZING PROCESS: loop number 10 T-loop= 918.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 918.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.74691 0.18445 -0.57936
|
|
force_rgl> df(natom) -0.25342 1.27682 2.42045
|
|
2255.0000 -105.01753 -100.48486 4.53268 2.55491 -100.42660 949.82057
|
|
2260.0000 -106.45162 -100.94131 5.51030 2.59238 -99.95255 1020.56172
|
|
2265.0000 -105.81759 -100.87635 4.94125 2.50355 -101.07640 901.42813
|
|
2270.0000 -106.78225 -100.94694 5.83531 2.46350 -101.58309 891.32790
|
|
2275.0000 -107.43687 -102.87192 4.56495 2.41694 -102.17205 865.14424
|
|
2280.0000 -106.87014 -101.16417 5.70597 2.43575 -101.93415 891.64073
|
|
2285.0000 -107.07671 -101.85354 5.22317 2.48812 -101.27159 936.92374
|
|
2290.0000 -106.58518 -101.30929 5.27589 2.45385 -101.70520 902.79653
|
|
2295.0000 -107.63908 -101.99467 5.64442 2.44366 -101.83412 880.17124
|
|
2300.0000 -106.78663 -102.07131 4.71531 2.41198 -102.23491 828.15507
|
|
2305.0000 -106.13729 -100.53005 5.60724 2.50113 -101.10693 927.80885
|
|
2310.0000 -106.48295 -101.55317 4.92978 2.47748 -101.40623 928.61637
|
|
2315.0000 -105.78676 -101.62096 4.16580 2.47034 -101.49652 941.79150
|
|
2320.0000 -107.19629 -102.29086 4.90543 2.44736 -101.78723 887.79081
|
|
2325.0000 -105.43101 -100.54352 4.88749 2.50478 -101.06083 964.80747
|
|
2330.0000 -106.15292 -101.25036 4.90256 2.50420 -101.06814 957.35490
|
|
2335.0000 -105.29250 -101.32464 3.96786 2.46720 -101.53623 858.86512
|
|
2340.0000 -103.62629 -99.33630 4.28998 2.56996 -100.23621 957.82810
|
|
2345.0000 -106.73058 -100.61643 6.11415 2.57754 -100.14027 997.18353
|
|
2350.0000 -105.85077 -101.03636 4.81441 2.50150 -101.10227 930.49455
|
|
2355.0000 -106.60316 -101.24904 5.35413 2.47703 -101.41183 942.74338
|
|
2360.0000 -105.75002 -101.76859 3.98144 2.49396 -101.19771 935.99071
|
|
2365.0000 -107.14775 -102.47694 4.67082 2.41625 -102.18078 818.07339
|
|
2370.0000 -108.10721 -102.68844 5.41877 2.40473 -102.32655 831.97418
|
|
2375.0000 -108.27059 -103.11742 5.15317 2.37185 -102.74253 833.87218
|
|
2380.0000 -106.90487 -101.75371 5.15116 2.37618 -102.68784 801.50347
|
|
2385.0000 -106.04080 -100.57543 5.46536 2.44490 -101.81838 913.46222
|
|
2390.0000 -105.98086 -100.33582 5.64504 2.55367 -100.44229 996.38137
|
|
2395.0000 -106.59129 -101.43113 5.16016 2.53748 -100.64710 946.33244
|
|
2400.0000 -106.57035 -101.47935 5.09100 2.42316 -102.09340 908.25605
|
|
2405.0000 -107.00065 -101.45978 5.54087 2.45457 -101.69599 924.09382
|
|
2410.0000 -105.96175 -100.77561 5.18613 2.50016 -101.11924 909.94681
|
|
2415.0000 -106.01933 -101.15332 4.86601 2.50763 -101.02468 894.79497
|
|
2420.0000 -106.62963 -101.16963 5.46000 2.50997 -100.99509 915.86790
|
|
2425.0000 -105.16238 -99.74010 5.42229 2.57713 -100.14547 995.33991
|
|
2430.0000 -104.22376 -99.27685 4.94691 2.60027 -99.85274 990.11893
|
|
2435.0000 -105.65140 -100.75723 4.89417 2.56669 -100.27756 938.08937
|
|
2440.0000 -105.16461 -99.85286 5.31175 2.51790 -100.89483 902.74242
|
|
2445.0000 -105.84841 -100.25509 5.59332 2.55409 -100.43697 946.78340
|
|
2450.0000 -106.17089 -100.42452 5.74636 2.54607 -100.53837 946.93479
|
|
2455.0000 -108.06760 -101.77298 6.29463 2.43186 -101.98341 886.28028
|
|
2460.0000 -105.73814 -100.65948 5.07867 2.46843 -101.52074 914.79023
|
|
2465.0000 -107.02758 -102.43930 4.58828 2.54646 -100.53344 996.25838
|
|
2470.0000 -106.23700 -101.28959 4.94740 2.49000 -101.24780 929.50794
|
|
2475.0000 -105.26539 -99.50903 5.75636 2.50026 -101.11804 875.07315
|
|
2480.0000 -104.82273 -99.01819 5.80454 2.64359 -99.30466 998.29082
|
|
2485.0000 -106.06565 -101.32331 4.74234 2.50734 -101.02837 913.06090
|
|
2490.0000 -105.64336 -99.12775 6.51561 2.51412 -100.94264 907.43495
|
|
2495.0000 -107.44365 -101.14543 6.29822 2.59879 -99.87145 1029.59089
|
|
2500.0000 -105.83339 -101.12741 4.70598 2.48266 -101.34062 932.77989
|
|
FREEZING PROCESS: loop number 11 T-loop= 893.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 893.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.59923 0.66029 0.01139
|
|
force_rgl> df(natom) 2.86670 -0.62512 1.56682
|
|
2505.0000 -107.14407 -101.93049 5.21357 2.44387 -101.83137 870.48621
|
|
2510.0000 -107.19477 -101.24003 5.95474 2.44623 -101.80160 904.93576
|
|
2515.0000 -106.64387 -100.89489 5.74898 2.54212 -100.58841 988.13816
|
|
2520.0000 -105.95419 -100.30958 5.64462 2.60960 -99.73463 1050.22630
|
|
2525.0000 -108.15595 -101.84801 6.30794 2.53249 -100.71019 941.08567
|
|
2530.0000 -107.39784 -102.18813 5.20971 2.47916 -101.38494 877.75740
|
|
2535.0000 -107.10718 -101.49394 5.61324 2.45276 -101.71897 872.03499
|
|
2540.0000 -107.41961 -103.10049 4.31912 2.42080 -102.12329 822.34089
|
|
2545.0000 -105.03471 -100.06810 4.96661 2.45399 -101.70336 866.58137
|
|
2550.0000 -104.85520 -98.64055 6.21465 2.62295 -99.56574 1037.48149
|
|
2555.0000 -105.28773 -99.31236 5.97537 2.63770 -99.37912 1026.23916
|
|
2560.0000 -106.04919 -99.76091 6.28829 2.63457 -99.41879 1085.83880
|
|
2565.0000 -106.49940 -100.48869 6.01072 2.57668 -100.15113 995.76482
|
|
2570.0000 -106.15120 -100.94415 5.20706 2.46221 -101.59943 837.92831
|
|
2575.0000 -105.83139 -101.16938 4.66201 2.49853 -101.13982 895.95021
|
|
2580.0000 -106.24762 -100.48837 5.75924 2.57024 -100.23269 974.69135
|
|
2585.0000 -106.36815 -100.92725 5.44089 2.54094 -100.60333 937.15127
|
|
2590.0000 -106.53479 -101.48229 5.05250 2.48932 -101.25643 936.05763
|
|
2595.0000 -106.97842 -101.69204 5.28637 2.47026 -101.49758 896.12485
|
|
2600.0000 -105.65440 -100.67420 4.98020 2.52394 -100.81834 956.19922
|
|
2605.0000 -106.76488 -101.01512 5.74976 2.48729 -101.28213 898.48201
|
|
2610.0000 -106.97026 -101.68375 5.28652 2.46996 -101.50135 902.27925
|
|
2615.0000 -106.79306 -102.37177 4.42129 2.40687 -102.29952 822.04234
|
|
2620.0000 -106.61136 -101.08464 5.52672 2.46503 -101.56364 849.00482
|
|
2625.0000 -106.59523 -101.71209 4.88314 2.45919 -101.63759 880.80184
|
|
2630.0000 -106.37291 -101.40549 4.96742 2.48950 -101.25414 904.97353
|
|
2635.0000 -106.94504 -101.44131 5.50373 2.49146 -101.22935 909.39739
|
|
2640.0000 -106.32308 -100.88425 5.43883 2.48215 -101.34716 887.76593
|
|
2645.0000 -108.18311 -101.69605 6.48706 2.47662 -101.41711 926.24376
|
|
2650.0000 -107.46036 -102.67045 4.78990 2.40421 -102.33313 872.18963
|
|
2655.0000 -107.29495 -102.69821 4.59674 2.40985 -102.26182 822.45324
|
|
2660.0000 -107.88809 -103.86453 4.02356 2.33330 -103.23028 802.14197
|
|
2665.0000 -107.16906 -102.13990 5.02916 2.37549 -102.69645 854.63297
|
|
2670.0000 -107.51396 -102.58688 4.92708 2.41545 -102.19093 863.09640
|
|
2675.0000 -107.90223 -101.17521 6.72702 2.45935 -101.63552 868.26546
|
|
2680.0000 -107.89276 -101.04482 6.84793 2.46843 -101.52072 875.58087
|
|
2685.0000 -105.96367 -100.29138 5.67229 2.50275 -101.08647 935.14289
|
|
2690.0000 -106.26441 -100.77954 5.48487 2.58544 -100.04031 947.36261
|
|
2695.0000 -106.91587 -102.51188 4.40399 2.43730 -101.91454 871.54608
|
|
2700.0000 -106.70596 -101.48138 5.22458 2.44505 -101.81648 863.50143
|
|
2705.0000 -106.28830 -100.99834 5.28996 2.48705 -101.28506 918.04173
|
|
2710.0000 -108.25544 -103.93118 4.32426 2.40528 -102.31964 825.75745
|
|
2715.0000 -107.08297 -102.34028 4.74269 2.35329 -102.97733 795.65909
|
|
2720.0000 -107.30695 -101.16366 6.14329 2.41147 -102.24135 861.46460
|
|
2725.0000 -106.64144 -101.71550 4.92594 2.53476 -100.68156 957.07272
|
|
2730.0000 -107.22750 -102.77468 4.45282 2.44736 -101.78729 859.55451
|
|
2735.0000 -106.93814 -100.86643 6.07171 2.47800 -101.39966 878.86582
|
|
2740.0000 -105.96795 -102.10261 3.86534 2.46274 -101.59270 894.90434
|
|
2745.0000 -107.70826 -102.23946 5.46880 2.37195 -102.74136 836.04780
|
|
2750.0000 -105.59929 -101.26044 4.33885 2.48223 -101.34613 921.83282
|
|
FREEZING PROCESS: loop number 12 T-loop= 868.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 868.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.00907 1.87406 2.94860
|
|
force_rgl> df(natom) -0.56968 2.23948 1.16369
|
|
2755.0000 -106.73031 -101.42705 5.30326 2.48105 -101.36100 902.93333
|
|
2760.0000 -105.26744 -100.86236 4.40508 2.51729 -100.90249 938.66967
|
|
2765.0000 -105.70596 -100.00140 5.70456 2.52483 -100.80718 924.41684
|
|
2770.0000 -106.65113 -101.00441 5.64672 2.53747 -100.64720 959.79831
|
|
2775.0000 -106.80404 -101.55992 5.24412 2.50201 -101.09580 947.26938
|
|
2780.0000 -106.89475 -100.83641 6.05835 2.43623 -101.92810 866.33279
|
|
2785.0000 -105.88031 -100.66547 5.21484 2.54519 -100.54956 952.37874
|
|
2790.0000 -106.52509 -101.79463 4.73046 2.52571 -100.79603 907.03801
|
|
2795.0000 -106.13801 -100.59696 5.54105 2.51868 -100.88498 926.50766
|
|
2800.0000 -107.16536 -101.31334 5.85202 2.49204 -101.22204 937.69842
|
|
2805.0000 -106.66139 -101.87205 4.78934 2.46420 -101.57414 911.90174
|
|
2810.0000 -107.45391 -102.48666 4.96725 2.40844 -102.27960 822.52584
|
|
2815.0000 -108.12888 -103.05362 5.07526 2.40445 -102.33017 826.00626
|
|
2820.0000 -107.36216 -102.01595 5.34621 2.41893 -102.14695 853.61790
|
|
2825.0000 -106.16760 -101.53924 4.62835 2.51325 -100.95363 956.74557
|
|
2830.0000 -107.64501 -102.80826 4.83675 2.41712 -102.16980 886.48325
|
|
2835.0000 -108.52881 -103.49630 5.03251 2.34256 -103.11311 810.45975
|
|
2840.0000 -106.97144 -103.00601 3.96543 2.35847 -102.91182 809.71465
|
|
2845.0000 -105.01099 -99.42262 5.58837 2.46763 -101.53082 879.01328
|
|
2850.0000 -106.02156 -101.95206 4.06950 2.47919 -101.38457 927.35717
|
|
2855.0000 -108.32182 -102.50987 5.81195 2.36263 -102.85916 828.33502
|
|
2860.0000 -106.90261 -101.90631 4.99630 2.39122 -102.49751 856.57898
|
|
2865.0000 -107.19180 -101.95978 5.23202 2.40081 -102.37619 850.78639
|
|
2870.0000 -106.51347 -101.34780 5.16566 2.45331 -101.71201 858.25730
|
|
2875.0000 -105.72488 -100.16726 5.55762 2.55912 -100.37329 989.03863
|
|
2880.0000 -107.02295 -101.74097 5.28197 2.48859 -101.26566 895.04177
|
|
2885.0000 -108.22960 -103.10150 5.12809 2.37250 -102.73429 836.12391
|
|
2890.0000 -108.65416 -102.96203 5.69213 2.35670 -102.93427 852.07507
|
|
2895.0000 -106.31656 -102.24230 4.07426 2.39810 -102.41052 857.85376
|
|
2900.0000 -105.89024 -101.40684 4.48340 2.46216 -101.60002 872.99995
|
|
2905.0000 -107.89211 -102.48364 5.40846 2.44685 -101.79374 863.23294
|
|
2910.0000 -106.76274 -102.78279 3.97995 2.31129 -103.50878 773.72625
|
|
2915.0000 -108.29172 -103.36697 4.92476 2.37804 -102.66427 858.99654
|
|
2920.0000 -106.74101 -102.47288 4.26813 2.36050 -102.88617 806.05461
|
|
2925.0000 -107.59899 -102.19193 5.40706 2.46614 -101.54970 902.18121
|
|
2930.0000 -108.59876 -103.73363 4.86514 2.34062 -103.13767 818.77623
|
|
2935.0000 -107.66520 -102.90058 4.76462 2.36322 -102.85168 790.40458
|
|
2940.0000 -107.33840 -102.66731 4.67109 2.39574 -102.44035 849.91222
|
|
2945.0000 -108.35902 -103.97245 4.38658 2.33294 -103.23484 774.98215
|
|
2950.0000 -108.03681 -102.83987 5.19695 2.31453 -103.46771 792.99063
|
|
2955.0000 -107.35834 -102.79920 4.55913 2.41771 -102.16235 869.54616
|
|
2960.0000 -105.71938 -100.57163 5.14775 2.50822 -101.01722 919.15343
|
|
2965.0000 -106.24358 -100.00121 6.24237 2.47096 -101.48871 874.07370
|
|
2970.0000 -107.02344 -100.73007 6.29337 2.55952 -100.36826 924.86829
|
|
2975.0000 -106.07020 -100.63074 5.43945 2.53056 -100.73462 928.77143
|
|
2980.0000 -105.62897 -100.80796 4.82101 2.52911 -100.75305 951.45177
|
|
2985.0000 -106.94910 -100.83482 6.11429 2.52817 -100.76494 947.28804
|
|
2990.0000 -107.09903 -102.29040 4.80863 2.49791 -101.14774 921.43115
|
|
2995.0000 -105.59344 -101.50879 4.08465 2.41658 -102.17665 843.75070
|
|
3000.0000 -105.19430 -100.11808 5.07622 2.53576 -100.66881 931.39248
|
|
FREEZING PROCESS: loop number 13 T-loop= 843.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 843.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.36896 -5.26249 3.74041
|
|
force_rgl> df(natom) -0.00429 2.94140 -3.09459
|
|
3005.0000 -106.91985 -101.27062 5.64923 2.56639 -100.28135 975.72292
|
|
3010.0000 -107.21123 -102.08725 5.12397 2.44842 -101.77386 866.90173
|
|
3015.0000 -105.57307 -101.37695 4.19612 2.41191 -102.23570 836.97190
|
|
3020.0000 -107.38781 -103.27693 4.11088 2.37251 -102.73417 839.25828
|
|
3025.0000 -108.05899 -103.02169 5.03730 2.38921 -102.52297 875.60676
|
|
3030.0000 -107.62653 -102.84951 4.77702 2.34255 -103.11331 826.81289
|
|
3035.0000 -107.79850 -103.32690 4.47159 2.40925 -102.26938 822.38553
|
|
3040.0000 -107.94965 -103.43606 4.51359 2.33649 -103.18994 777.67508
|
|
3045.0000 -107.71594 -103.26330 4.45264 2.31097 -103.51285 749.46193
|
|
3050.0000 -107.24822 -102.53456 4.71367 2.39629 -102.43331 847.47910
|
|
3055.0000 -108.19220 -104.07442 4.11778 2.34361 -103.09981 811.33967
|
|
3060.0000 -107.94483 -103.21924 4.72559 2.29659 -103.69468 769.81782
|
|
3065.0000 -106.86822 -102.48053 4.38770 2.37326 -102.72477 830.15065
|
|
3070.0000 -107.08791 -102.00610 5.08181 2.40870 -102.27639 867.59007
|
|
3075.0000 -106.91657 -101.78210 5.13447 2.41646 -102.17815 857.91046
|
|
3080.0000 -106.84378 -102.64748 4.19630 2.42385 -102.08469 872.76607
|
|
3085.0000 -107.09635 -102.72437 4.37198 2.37492 -102.70378 817.50182
|
|
3090.0000 -107.01592 -101.65477 5.36115 2.44003 -101.87998 878.72735
|
|
3095.0000 -106.18827 -101.22354 4.96474 2.45518 -101.68829 905.46350
|
|
3100.0000 -106.38639 -99.99146 6.39493 2.50559 -101.05059 946.54269
|
|
3105.0000 -106.89021 -101.89766 4.99256 2.45142 -101.73589 876.50017
|
|
3110.0000 -107.22129 -102.62788 4.59341 2.43452 -101.94964 887.28629
|
|
3115.0000 -107.30780 -102.80606 4.50174 2.38612 -102.56201 827.61844
|
|
3120.0000 -106.86647 -102.28696 4.57950 2.41508 -102.19559 825.33391
|
|
3125.0000 -108.26781 -103.00616 5.26164 2.37368 -102.71944 855.50332
|
|
3130.0000 -108.23842 -103.42411 4.81431 2.29709 -103.68834 774.29082
|
|
3135.0000 -107.12841 -102.49988 4.62853 2.34127 -103.12942 795.04812
|
|
3140.0000 -106.13456 -102.34915 3.78541 2.35960 -102.89755 836.13372
|
|
3145.0000 -107.11040 -101.61024 5.50016 2.46225 -101.59892 895.25831
|
|
3150.0000 -105.85115 -101.62903 4.22212 2.47208 -101.47447 896.18727
|
|
3155.0000 -106.54570 -101.55420 4.99150 2.46184 -101.60402 880.95109
|
|
3160.0000 -107.75192 -102.99982 4.75210 2.36928 -102.77508 802.61203
|
|
3165.0000 -107.79567 -102.79512 5.00055 2.31442 -103.46916 805.19267
|
|
3170.0000 -108.18796 -103.51066 4.67729 2.35905 -102.90452 820.89837
|
|
3175.0000 -108.21731 -103.76307 4.45424 2.25392 -104.23454 716.93258
|
|
3180.0000 -107.40499 -104.09603 3.30896 2.29585 -103.70405 758.73768
|
|
3185.0000 -108.71218 -103.35898 5.35320 2.30591 -103.57682 722.62791
|
|
3190.0000 -106.93528 -101.56247 5.37281 2.34697 -103.05734 803.31008
|
|
3195.0000 -106.68053 -101.75894 4.92159 2.46941 -101.50833 885.54436
|
|
3200.0000 -108.21657 -102.91599 5.30058 2.39904 -102.39853 843.90705
|
|
3205.0000 -107.95414 -102.04846 5.90568 2.37010 -102.76466 824.88814
|
|
3210.0000 -106.23295 -101.11795 5.11500 2.45109 -101.74002 852.97475
|
|
3215.0000 -106.41285 -101.05015 5.36270 2.48581 -101.30084 903.39816
|
|
3220.0000 -105.54498 -100.42463 5.12035 2.54237 -100.58529 959.99922
|
|
3225.0000 -107.20808 -102.59306 4.61502 2.49011 -101.24636 918.28433
|
|
3230.0000 -108.18406 -103.65662 4.52745 2.39101 -102.50019 871.80871
|
|
3235.0000 -106.87098 -101.24761 5.62337 2.40060 -102.37886 838.34307
|
|
3240.0000 -108.02799 -101.93043 6.09757 2.38599 -102.56361 843.83527
|
|
3245.0000 -108.05402 -102.38521 5.66881 2.43231 -101.97762 869.84809
|
|
3250.0000 -108.31148 -103.10817 5.20331 2.41055 -102.25289 878.43529
|
|
FREEZING PROCESS: loop number 14 T-loop= 818.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 818.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.32681 -1.55363 1.52666
|
|
force_rgl> df(natom) -0.62021 -0.37809 -1.85195
|
|
3255.0000 -106.64288 -101.42930 5.21358 2.41177 -102.23748 842.32276
|
|
3260.0000 -106.31154 -100.83593 5.47561 2.44399 -101.82994 864.15755
|
|
3265.0000 -107.07792 -101.61735 5.46056 2.44028 -101.87683 837.48875
|
|
3270.0000 -107.93618 -103.11984 4.81633 2.39149 -102.49410 846.53368
|
|
3275.0000 -107.61148 -103.02210 4.58938 2.35213 -102.99201 809.45926
|
|
3280.0000 -107.73383 -102.39771 5.33611 2.37465 -102.70710 827.00688
|
|
3285.0000 -106.28168 -101.65463 4.62705 2.43662 -101.92313 868.48319
|
|
3290.0000 -107.04327 -102.21240 4.83088 2.40214 -102.35938 839.66503
|
|
3295.0000 -107.15629 -102.26070 4.89559 2.39161 -102.49263 816.69390
|
|
3300.0000 -108.43212 -103.92557 4.50655 2.33256 -103.23970 802.26261
|
|
3305.0000 -109.31811 -104.69495 4.62316 2.24872 -104.30032 742.55329
|
|
3310.0000 -107.40502 -102.82614 4.57888 2.33502 -103.20851 794.26571
|
|
3315.0000 -106.69127 -101.83177 4.85951 2.44396 -101.83022 870.04851
|
|
3320.0000 -107.03412 -101.32572 5.70840 2.47578 -101.42770 875.38535
|
|
3325.0000 -107.73050 -102.78990 4.94059 2.44597 -101.80483 903.11470
|
|
3330.0000 -106.58839 -100.30349 6.28489 2.44962 -101.75860 884.29997
|
|
3335.0000 -108.03966 -102.15001 5.88964 2.44057 -101.87310 881.84098
|
|
3340.0000 -107.90892 -102.24172 5.66720 2.41378 -102.21207 841.28968
|
|
3345.0000 -107.88168 -103.14744 4.73424 2.40093 -102.37471 806.35496
|
|
3350.0000 -106.94108 -103.12950 3.81158 2.31083 -103.51452 781.10783
|
|
3355.0000 -107.55299 -102.46337 5.08962 2.36541 -102.82400 819.90197
|
|
3360.0000 -107.43888 -103.15239 4.28649 2.32849 -103.29112 797.64057
|
|
3365.0000 -107.94101 -102.83076 5.11026 2.35987 -102.89411 807.80628
|
|
3370.0000 -107.56273 -102.31410 5.24862 2.37211 -102.73931 825.49382
|
|
3375.0000 -108.14348 -104.15553 3.98795 2.34427 -103.09154 793.33347
|
|
3380.0000 -107.95758 -102.54737 5.41021 2.36184 -102.86921 802.25172
|
|
3385.0000 -107.73778 -103.22223 4.51555 2.37280 -102.73053 841.49914
|
|
3390.0000 -107.26412 -102.64578 4.61834 2.34799 -103.04448 790.29407
|
|
3395.0000 -107.93992 -103.28163 4.65829 2.37188 -102.74224 806.55439
|
|
3400.0000 -106.76599 -102.98593 3.78006 2.32485 -103.33713 787.44816
|
|
3405.0000 -108.03866 -103.05777 4.98089 2.37793 -102.66566 803.02685
|
|
3410.0000 -107.86331 -102.95294 4.91038 2.36667 -102.80807 793.59984
|
|
3415.0000 -107.70741 -102.57543 5.13198 2.36398 -102.84216 846.80140
|
|
3420.0000 -106.77855 -102.34149 4.43706 2.38004 -102.63896 835.95973
|
|
3425.0000 -108.05874 -102.81030 5.24843 2.38299 -102.60162 833.46901
|
|
3430.0000 -108.52784 -104.40986 4.11797 2.33314 -103.23231 798.06111
|
|
3435.0000 -107.36726 -102.63201 4.73526 2.33148 -103.25334 796.37852
|
|
3440.0000 -105.96441 -101.33513 4.62928 2.44382 -101.83206 895.94344
|
|
3445.0000 -107.25539 -101.78715 5.46825 2.36478 -102.83200 805.85660
|
|
3450.0000 -108.55938 -103.52087 5.03851 2.37118 -102.75108 795.18658
|
|
3455.0000 -108.06493 -102.22738 5.83755 2.40459 -102.32838 866.62418
|
|
3460.0000 -106.38332 -101.00357 5.37975 2.43206 -101.98081 842.21013
|
|
3465.0000 -107.68055 -102.78601 4.89454 2.43606 -101.93020 898.27580
|
|
3470.0000 -108.63634 -103.45168 5.18466 2.36347 -102.84861 793.79474
|
|
3475.0000 -108.88360 -104.66606 4.21755 2.25096 -104.27197 734.57352
|
|
3480.0000 -109.01914 -103.71572 5.30342 2.27328 -103.98960 764.09704
|
|
3485.0000 -107.86110 -103.18711 4.67400 2.31942 -103.40586 815.11635
|
|
3490.0000 -105.84791 -100.27104 5.57686 2.46565 -101.55585 912.61457
|
|
3495.0000 -106.11541 -100.97515 5.14026 2.59144 -99.96441 984.68724
|
|
3500.0000 -105.03318 -100.17815 4.85504 2.48265 -101.34080 907.39053
|
|
FREEZING PROCESS: loop number 15 T-loop= 793.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 793.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.36081 -1.21014 -0.84117
|
|
force_rgl> df(natom) -3.20258 0.17952 -3.39216
|
|
3505.0000 -107.22044 -102.09051 5.12993 2.48794 -101.27390 868.27539
|
|
3510.0000 -108.39984 -104.09564 4.30421 2.33429 -103.21779 792.04292
|
|
3515.0000 -105.45095 -101.52973 3.92121 2.35395 -102.96901 809.36663
|
|
3520.0000 -106.83636 -101.35881 5.47755 2.44530 -101.81332 872.92510
|
|
3525.0000 -106.89730 -102.84914 4.04816 2.34702 -103.05672 792.45775
|
|
3530.0000 -106.39277 -102.59379 3.79898 2.36888 -102.78013 800.93905
|
|
3535.0000 -106.76551 -102.29763 4.46787 2.39576 -102.44005 843.75054
|
|
3540.0000 -107.56682 -102.33121 5.23561 2.38049 -102.63329 799.36368
|
|
3545.0000 -106.45374 -103.24800 3.20574 2.29669 -103.69340 743.54760
|
|
3550.0000 -108.47735 -103.25594 5.22141 2.33013 -103.27035 764.09320
|
|
3555.0000 -108.51137 -103.97833 4.53304 2.27477 -103.97082 755.56791
|
|
3560.0000 -108.20000 -103.72856 4.47144 2.29408 -103.72642 749.52389
|
|
3565.0000 -108.08931 -104.23160 3.85770 2.27314 -103.99133 749.48675
|
|
3570.0000 -107.79251 -103.65132 4.14119 2.28721 -103.81335 741.96548
|
|
3575.0000 -109.32187 -104.79970 4.52217 2.25266 -104.25048 764.33089
|
|
3580.0000 -108.45233 -103.39640 5.05593 2.31316 -103.48504 826.43784
|
|
3585.0000 -107.85676 -103.82248 4.03428 2.33079 -103.26197 790.23400
|
|
3590.0000 -108.41637 -104.71918 3.69719 2.20984 -104.79226 687.02181
|
|
3595.0000 -109.17487 -104.18448 4.99039 2.26604 -104.08117 719.41138
|
|
3600.0000 -107.22761 -102.60132 4.62629 2.30653 -103.56893 786.24604
|
|
3605.0000 -107.04514 -102.80571 4.23943 2.37330 -102.72425 827.78512
|
|
3610.0000 -107.98474 -103.76558 4.21916 2.34221 -103.11751 807.38542
|
|
3615.0000 -109.00590 -103.58840 5.41750 2.30502 -103.58808 760.99825
|
|
3620.0000 -107.97502 -102.92010 5.05492 2.34011 -103.14416 813.90338
|
|
3625.0000 -106.90311 -102.38149 4.52162 2.33716 -103.18149 796.85455
|
|
3630.0000 -107.18387 -102.04466 5.13921 2.36763 -102.79600 837.04164
|
|
3635.0000 -108.23904 -103.91223 4.32681 2.35870 -102.90894 798.44010
|
|
3640.0000 -106.83953 -101.36345 5.47609 2.35537 -102.95104 807.28166
|
|
3645.0000 -107.22568 -103.25279 3.97288 2.41367 -102.21348 829.69613
|
|
3650.0000 -107.98021 -103.12990 4.85030 2.37740 -102.67238 791.76582
|
|
3655.0000 -108.06937 -103.76262 4.30675 2.33508 -103.20778 779.22642
|
|
3660.0000 -108.36321 -103.02728 5.33593 2.32984 -103.27404 790.23065
|
|
3665.0000 -108.31777 -104.24942 4.06836 2.30904 -103.53717 761.17398
|
|
3670.0000 -109.51422 -105.73416 3.78006 2.20179 -104.89408 707.41660
|
|
3675.0000 -109.12177 -105.14654 3.97522 2.18370 -105.12298 681.45153
|
|
3680.0000 -108.66909 -104.31049 4.35860 2.19808 -104.94107 692.06157
|
|
3685.0000 -108.73928 -103.52850 5.21078 2.34597 -103.07003 781.40928
|
|
3690.0000 -109.03952 -105.18571 3.85381 2.23976 -104.41367 706.09920
|
|
3695.0000 -108.94910 -104.96699 3.98211 2.20016 -104.91466 714.80673
|
|
3700.0000 -108.17476 -104.54222 3.63254 2.25108 -104.27043 737.49832
|
|
3705.0000 -108.97497 -103.69551 5.27945 2.23819 -104.43362 718.15066
|
|
3710.0000 -107.05809 -102.87061 4.18748 2.34412 -103.09341 805.10880
|
|
3715.0000 -107.30388 -102.60157 4.70231 2.37317 -102.72589 819.06219
|
|
3720.0000 -106.76638 -101.88872 4.87766 2.38739 -102.54601 835.79461
|
|
3725.0000 -108.57599 -103.17480 5.40119 2.41352 -102.21541 849.66274
|
|
3730.0000 -107.59722 -101.29788 6.29934 2.41570 -102.18779 882.70519
|
|
3735.0000 -106.97124 -102.49584 4.47540 2.41922 -102.14320 846.51502
|
|
3740.0000 -107.55650 -103.21659 4.33991 2.38877 -102.52846 843.08994
|
|
3745.0000 -107.01009 -102.79318 4.21691 2.40472 -102.32666 866.88717
|
|
3750.0000 -108.61457 -102.66190 5.95267 2.36276 -102.85753 829.78581
|
|
FREEZING PROCESS: loop number 16 T-loop= 768.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 768.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.02670 0.92812 0.17088
|
|
force_rgl> df(natom) 0.00526 -1.84711 -1.69465
|
|
3755.0000 -108.04781 -103.24170 4.80612 2.37722 -102.67467 834.83384
|
|
3760.0000 -108.83840 -104.19046 4.64794 2.30813 -103.54866 771.37547
|
|
3765.0000 -106.85602 -103.00357 3.85245 2.29934 -103.65988 785.72610
|
|
3770.0000 -108.70509 -103.45211 5.25298 2.34595 -103.07021 820.22616
|
|
3775.0000 -108.21916 -103.70454 4.51462 2.27600 -103.95516 764.34319
|
|
3780.0000 -107.98326 -102.32209 5.66117 2.34483 -103.08435 816.41950
|
|
3785.0000 -106.09118 -101.72745 4.36373 2.43788 -101.90722 849.41592
|
|
3790.0000 -105.71393 -101.10245 4.61148 2.54015 -100.61328 906.94466
|
|
3795.0000 -106.49669 -101.65714 4.83955 2.49039 -101.24287 894.12025
|
|
3800.0000 -107.72715 -101.87622 5.85093 2.40602 -102.31026 798.94796
|
|
3805.0000 -107.54920 -103.18047 4.36873 2.41061 -102.25215 828.00874
|
|
3810.0000 -108.09283 -103.31923 4.77360 2.36934 -102.77430 811.87753
|
|
3815.0000 -108.56756 -104.71818 3.84938 2.26181 -104.13472 728.16889
|
|
3820.0000 -108.93345 -104.72905 4.20440 2.23165 -104.51631 716.86495
|
|
3825.0000 -107.29716 -101.97714 5.32002 2.31746 -103.43072 783.58170
|
|
3830.0000 -108.16713 -104.03095 4.13618 2.35693 -102.93127 821.27822
|
|
3835.0000 -107.12422 -102.74532 4.37891 2.30070 -103.64277 709.78073
|
|
3840.0000 -108.15520 -104.19750 3.95770 2.34742 -103.05162 830.25321
|
|
3845.0000 -107.81153 -103.90300 3.90853 2.29745 -103.68387 745.45469
|
|
3850.0000 -109.10006 -104.83625 4.26381 2.27432 -103.97641 753.46256
|
|
3855.0000 -108.23458 -103.79470 4.43988 2.22983 -104.53929 732.58265
|
|
3860.0000 -109.12095 -103.10363 6.01733 2.25796 -104.18340 761.70278
|
|
3865.0000 -109.49883 -104.83643 4.66240 2.25933 -104.16611 727.24122
|
|
3870.0000 -108.67384 -105.13649 3.53735 2.25335 -104.24173 720.89569
|
|
3875.0000 -107.98582 -103.62043 4.36539 2.24559 -104.33997 717.41118
|
|
3880.0000 -107.69273 -102.23530 5.45743 2.35636 -102.93853 828.09412
|
|
3885.0000 -107.85859 -103.17289 4.68571 2.34542 -103.07688 793.23403
|
|
3890.0000 -108.18877 -104.16642 4.02235 2.28802 -103.80320 753.88370
|
|
3895.0000 -108.98815 -104.62563 4.36252 2.24290 -104.37397 726.31145
|
|
3900.0000 -108.50193 -103.73943 4.76250 2.28967 -103.78223 758.96701
|
|
3905.0000 -108.46600 -104.87923 3.58677 2.25742 -104.19028 744.51481
|
|
3910.0000 -108.93997 -105.39350 3.54647 2.17623 -105.21745 671.39614
|
|
3915.0000 -107.74606 -103.35256 4.39349 2.25154 -104.26466 732.46123
|
|
3920.0000 -107.38724 -103.44535 3.94190 2.29943 -103.65874 792.65798
|
|
3925.0000 -108.33676 -103.41570 4.92107 2.28370 -103.85781 764.69565
|
|
3930.0000 -108.59561 -104.47649 4.11912 2.30810 -103.54908 769.83157
|
|
3935.0000 -107.45712 -102.80566 4.65145 2.35010 -103.01770 779.91208
|
|
3940.0000 -108.07359 -103.43966 4.63393 2.31277 -103.48995 775.15957
|
|
3945.0000 -109.26776 -104.82405 4.44371 2.23915 -104.42144 760.16332
|
|
3950.0000 -108.86661 -104.13713 4.72947 2.21123 -104.77466 703.20635
|
|
3955.0000 -107.39629 -103.07581 4.32048 2.26066 -104.14925 703.07887
|
|
3960.0000 -107.01880 -103.67598 3.34282 2.32809 -103.29617 787.24148
|
|
3965.0000 -108.51367 -104.44050 4.07317 2.21177 -104.76781 669.67120
|
|
3970.0000 -107.77217 -103.50840 4.26377 2.27982 -103.90694 760.17086
|
|
3975.0000 -107.41663 -102.61743 4.79920 2.34378 -103.09765 789.70428
|
|
3980.0000 -107.42595 -102.55059 4.87535 2.36518 -102.82693 787.91077
|
|
3985.0000 -108.43605 -103.87586 4.56020 2.32166 -103.37759 791.57122
|
|
3990.0000 -108.11459 -104.45460 3.65999 2.22950 -104.54355 701.27382
|
|
3995.0000 -108.05777 -103.76735 4.29043 2.31741 -103.43132 782.62055
|
|
4000.0000 -107.93366 -102.08194 5.85172 2.40635 -102.30611 860.53751
|
|
FREEZING PROCESS: loop number 17 T-loop= 743.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 743.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.64996 -0.51865 -2.76069
|
|
force_rgl> df(natom) 2.47803 1.37704 3.99494
|
|
4005.0000 -107.27372 -103.90654 3.36717 2.33132 -103.25535 803.35524
|
|
4010.0000 -108.87538 -105.39958 3.47580 2.22617 -104.58567 728.02830
|
|
4015.0000 -108.29422 -104.18633 4.10789 2.23914 -104.42152 708.74307
|
|
4020.0000 -108.81725 -104.44988 4.36737 2.24324 -104.36967 716.30465
|
|
4025.0000 -108.52598 -103.88079 4.64519 2.23745 -104.44296 725.94854
|
|
4030.0000 -107.62525 -103.81424 3.81102 2.29243 -103.74740 774.91232
|
|
4035.0000 -108.64403 -104.76366 3.88037 2.22897 -104.55020 691.14644
|
|
4040.0000 -109.04737 -105.18663 3.86074 2.24006 -104.40988 723.99833
|
|
4045.0000 -108.87275 -104.51778 4.35496 2.22787 -104.56417 685.33537
|
|
4050.0000 -109.24219 -105.02783 4.21435 2.22748 -104.56901 713.48611
|
|
4055.0000 -108.85384 -105.37231 3.48154 2.18165 -105.14888 668.65886
|
|
4060.0000 -108.96361 -104.04269 4.92092 2.22084 -104.65302 682.38285
|
|
4065.0000 -107.61733 -103.32317 4.29416 2.32939 -103.27969 812.57916
|
|
4070.0000 -108.72181 -105.08839 3.63343 2.26506 -104.09359 720.76999
|
|
4075.0000 -108.23354 -104.63786 3.59568 2.22978 -104.54000 709.06122
|
|
4080.0000 -108.05375 -103.12152 4.93222 2.30283 -103.61574 771.86659
|
|
4085.0000 -107.92914 -103.57254 4.35661 2.28599 -103.82877 753.07185
|
|
4090.0000 -108.89758 -104.98320 3.91438 2.27671 -103.94617 733.94097
|
|
4095.0000 -109.26117 -104.44329 4.81788 2.23643 -104.45581 749.81828
|
|
4100.0000 -108.64459 -104.19194 4.45265 2.25495 -104.22146 736.90392
|
|
4105.0000 -108.33593 -103.83896 4.49697 2.27360 -103.98556 751.58725
|
|
4110.0000 -107.53799 -103.72588 3.81212 2.31801 -103.42374 781.99883
|
|
4115.0000 -108.88580 -104.34834 4.53746 2.27244 -104.00029 710.56369
|
|
4120.0000 -108.81012 -103.96520 4.84492 2.27851 -103.92349 740.35694
|
|
4125.0000 -108.52425 -104.32204 4.20221 2.25022 -104.28130 755.16870
|
|
4130.0000 -109.39760 -106.15634 3.24126 2.19495 -104.98061 686.40636
|
|
4135.0000 -110.15294 -106.67404 3.47889 2.08558 -106.36436 610.83343
|
|
4140.0000 -109.00041 -104.60179 4.39862 2.16076 -105.41322 667.47497
|
|
4145.0000 -109.69960 -104.96188 4.73772 2.24480 -104.34988 723.35740
|
|
4150.0000 -108.73505 -104.22256 4.51248 2.21787 -104.69067 703.65797
|
|
4155.0000 -109.20161 -105.44182 3.75979 2.16927 -105.30552 654.97635
|
|
4160.0000 -108.81636 -105.15158 3.66478 2.15459 -105.49128 657.92867
|
|
4165.0000 -108.46077 -104.02062 4.44015 2.22941 -104.54462 712.01212
|
|
4170.0000 -107.76884 -103.32089 4.44796 2.31130 -103.50859 774.12315
|
|
4175.0000 -109.62876 -104.29266 5.33610 2.38172 -102.61768 820.17760
|
|
4180.0000 -107.81403 -103.54621 4.26782 2.28603 -103.82828 764.13423
|
|
4185.0000 -106.99525 -103.40216 3.59309 2.33536 -103.20417 802.25422
|
|
4190.0000 -108.43885 -102.93407 5.50478 2.35206 -102.99298 808.34495
|
|
4195.0000 -108.53973 -104.12706 4.41267 2.31099 -103.51253 783.51088
|
|
4200.0000 -108.84626 -104.44238 4.40388 2.25178 -104.26167 707.75207
|
|
4205.0000 -108.23068 -103.99136 4.23932 2.28188 -103.88084 741.63180
|
|
4210.0000 -108.12845 -103.86765 4.26080 2.25229 -104.25523 780.72143
|
|
4215.0000 -109.26079 -104.82078 4.44000 2.25364 -104.23816 745.45103
|
|
4220.0000 -108.92082 -104.42822 4.49261 2.21607 -104.71342 711.33679
|
|
4225.0000 -108.79540 -104.14884 4.64656 2.23816 -104.43393 733.11460
|
|
4230.0000 -107.68605 -103.60171 4.08434 2.25659 -104.20083 701.25843
|
|
4235.0000 -108.98539 -104.23226 4.75313 2.26694 -104.06987 736.23086
|
|
4240.0000 -108.33842 -103.72388 4.61454 2.22568 -104.59188 718.95124
|
|
4245.0000 -107.98527 -103.67700 4.30827 2.30550 -103.58197 779.77586
|
|
4250.0000 -108.27584 -103.59353 4.68231 2.31240 -103.49472 752.08494
|
|
FREEZING PROCESS: loop number 18 T-loop= 718.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 718.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.02869 3.32318 -4.11392
|
|
force_rgl> df(natom) 1.14228 0.68639 -0.54325
|
|
4255.0000 -108.23441 -104.83754 3.39686 2.25903 -104.16986 737.18675
|
|
4260.0000 -108.85045 -105.53787 3.31258 2.17140 -105.27856 681.17814
|
|
4265.0000 -109.24546 -105.74618 3.49929 2.12457 -105.87105 629.03936
|
|
4270.0000 -108.66539 -104.77184 3.89355 2.17936 -105.17791 675.83352
|
|
4275.0000 -107.91829 -104.51486 3.40342 2.20542 -104.84813 703.61715
|
|
4280.0000 -108.94665 -104.63207 4.31457 2.18626 -105.09050 677.23352
|
|
4285.0000 -107.73134 -104.21661 3.51473 2.22587 -104.58949 698.85611
|
|
4290.0000 -108.16466 -103.45208 4.71258 2.27991 -103.90580 731.46801
|
|
4295.0000 -108.98704 -105.32576 3.66127 2.30930 -103.53386 767.98534
|
|
4300.0000 -107.74620 -102.72197 5.02423 2.28516 -103.83935 728.94744
|
|
4305.0000 -107.75757 -104.13958 3.61799 2.33308 -103.23304 756.42122
|
|
4310.0000 -109.69884 -105.70499 3.99385 2.26853 -104.04967 743.25597
|
|
4315.0000 -108.78536 -104.56611 4.21924 2.16806 -105.32085 661.38244
|
|
4320.0000 -109.66716 -104.82014 4.84702 2.23279 -104.50182 721.68644
|
|
4325.0000 -109.92053 -106.46570 3.45483 2.16894 -105.30965 687.25386
|
|
4330.0000 -108.50379 -103.78483 4.71896 2.19038 -105.03845 695.78309
|
|
4335.0000 -108.29225 -103.86588 4.42637 2.26405 -104.10637 760.94498
|
|
4340.0000 -108.43665 -103.37910 5.05755 2.28084 -103.89401 744.35445
|
|
4345.0000 -108.99656 -103.93377 5.06280 2.27841 -103.92466 760.51800
|
|
4350.0000 -108.33099 -103.29387 5.03712 2.27822 -103.92715 739.34044
|
|
4355.0000 -107.67265 -102.24826 5.42439 2.40857 -102.27794 829.06006
|
|
4360.0000 -107.70144 -103.27641 4.42503 2.38164 -102.61865 808.76873
|
|
4365.0000 -109.13336 -105.18014 3.95322 2.24225 -104.38218 715.95598
|
|
4370.0000 -108.24201 -104.48454 3.75746 2.18652 -105.08722 696.10910
|
|
4375.0000 -109.46187 -104.55604 4.90583 2.22427 -104.60964 721.94782
|
|
4380.0000 -108.62494 -104.33431 4.29063 2.22270 -104.62948 731.51002
|
|
4385.0000 -108.80113 -103.82090 4.98023 2.23362 -104.49136 703.94036
|
|
4390.0000 -107.53377 -102.79292 4.74085 2.28711 -103.81464 752.40420
|
|
4395.0000 -107.90140 -103.39298 4.50842 2.37103 -102.75297 798.85249
|
|
4400.0000 -108.44692 -104.56304 3.88388 2.27150 -104.01216 720.46453
|
|
4405.0000 -108.22530 -103.92284 4.30246 2.28276 -103.86964 760.07836
|
|
4410.0000 -109.23337 -105.31372 3.91966 2.22054 -104.65684 699.55125
|
|
4415.0000 -108.26864 -104.58593 3.68270 2.21016 -104.78822 698.58679
|
|
4420.0000 -108.49332 -104.40620 4.08712 2.22085 -104.65298 689.42152
|
|
4425.0000 -108.86556 -104.82160 4.04396 2.21096 -104.77803 680.05991
|
|
4430.0000 -109.03824 -105.22621 3.81203 2.23678 -104.45144 715.22402
|
|
4435.0000 -108.84963 -104.39230 4.45733 2.17049 -105.29009 652.70635
|
|
4440.0000 -107.62851 -103.23958 4.38893 2.22800 -104.56246 709.49306
|
|
4445.0000 -107.56471 -103.57911 3.98560 2.34947 -103.02570 798.97021
|
|
4450.0000 -107.44439 -102.45405 4.99034 2.34390 -103.09617 808.50943
|
|
4455.0000 -108.37064 -103.72526 4.64538 2.32109 -103.38481 788.90209
|
|
4460.0000 -108.12808 -103.70572 4.42236 2.27428 -103.97703 747.96867
|
|
4465.0000 -107.80844 -103.20654 4.60191 2.29497 -103.71515 746.11099
|
|
4470.0000 -107.31343 -102.66327 4.65016 2.33410 -103.22016 814.62522
|
|
4475.0000 -106.77732 -102.16175 4.61557 2.38325 -102.59830 848.09606
|
|
4480.0000 -107.54418 -103.48689 4.05729 2.33203 -103.24635 773.37466
|
|
4485.0000 -108.55576 -104.09093 4.46483 2.30697 -103.56341 749.22803
|
|
4490.0000 -108.41414 -104.19131 4.22282 2.25141 -104.26631 737.96248
|
|
4495.0000 -107.86854 -103.84626 4.02228 2.24492 -104.34843 714.05750
|
|
4500.0000 -108.00916 -104.80556 3.20360 2.24878 -104.29952 722.89268
|
|
FREEZING PROCESS: loop number 19 T-loop= 693.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 693.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.18236 -1.17074 3.40648
|
|
force_rgl> df(natom) -1.75194 0.23635 -1.03714
|
|
4505.0000 -107.91066 -103.30417 4.60649 2.21938 -104.67157 692.89015
|
|
4510.0000 -108.22779 -102.97854 5.24925 2.36078 -102.88263 805.17080
|
|
4515.0000 -106.56801 -102.82791 3.74011 2.28951 -103.78430 729.23480
|
|
4520.0000 -107.38896 -103.93383 3.45513 2.34246 -103.11438 774.63174
|
|
4525.0000 -108.24398 -104.22050 4.02348 2.29429 -103.72383 728.70445
|
|
4530.0000 -108.36224 -103.79076 4.57148 2.25720 -104.19310 746.24130
|
|
4535.0000 -108.72394 -104.30885 4.41508 2.23696 -104.44909 684.02148
|
|
4540.0000 -108.59284 -105.04817 3.54466 2.15685 -105.46264 663.29556
|
|
4545.0000 -109.35558 -105.13145 4.22413 2.18599 -105.09401 690.67397
|
|
4550.0000 -108.65213 -105.65694 2.99518 2.14251 -105.64400 653.88666
|
|
4555.0000 -109.45669 -105.96510 3.49159 2.15488 -105.48753 669.60341
|
|
4560.0000 -108.85616 -104.71596 4.14019 2.17861 -105.18735 675.26821
|
|
4565.0000 -109.38993 -104.49227 4.89765 2.22213 -104.63676 722.13002
|
|
4570.0000 -109.02796 -104.63944 4.38852 2.20693 -104.82906 717.14823
|
|
4575.0000 -109.58820 -106.00815 3.58004 2.12891 -105.81612 623.99941
|
|
4580.0000 -109.46905 -106.07591 3.39313 2.12616 -105.85091 616.82774
|
|
4585.0000 -109.15885 -106.38373 2.77512 2.12283 -105.89308 625.80741
|
|
4590.0000 -109.32424 -105.01547 4.30876 2.14076 -105.66623 631.13657
|
|
4595.0000 -108.84668 -104.82727 4.01941 2.19040 -105.03820 708.51711
|
|
4600.0000 -108.32718 -104.92440 3.40278 2.20653 -104.83408 698.40398
|
|
4605.0000 -109.05782 -104.95787 4.09996 2.18044 -105.16422 629.06598
|
|
4610.0000 -109.48789 -105.72969 3.75821 2.17099 -105.28370 655.42201
|
|
4615.0000 -109.50699 -105.81475 3.69223 2.16012 -105.42130 642.86582
|
|
4620.0000 -109.93638 -106.09932 3.83706 2.14450 -105.61890 644.34301
|
|
4625.0000 -110.32543 -106.43256 3.89288 2.09561 -106.23736 609.83828
|
|
4630.0000 -109.52166 -105.97544 3.54621 2.06410 -106.63603 590.39864
|
|
4635.0000 -109.23059 -105.43821 3.79239 2.15849 -105.44186 668.44720
|
|
4640.0000 -108.72350 -104.97885 3.74465 2.17825 -105.19195 681.13752
|
|
4645.0000 -108.78666 -104.83368 3.95298 2.18722 -105.07838 682.15841
|
|
4650.0000 -109.23629 -104.59843 4.63786 2.22579 -104.59047 723.03724
|
|
4655.0000 -108.86658 -104.86722 3.99936 2.23016 -104.53512 712.81156
|
|
4660.0000 -109.47228 -105.96284 3.50944 2.15427 -105.49523 650.75317
|
|
4665.0000 -109.36998 -105.83827 3.53171 2.11228 -106.02646 641.20858
|
|
4670.0000 -108.98337 -105.04379 3.93958 2.13521 -105.73646 647.85082
|
|
4675.0000 -108.41463 -104.68196 3.73267 2.21644 -104.70871 694.65951
|
|
4680.0000 -108.68140 -104.60922 4.07218 2.21268 -104.75629 706.15567
|
|
4685.0000 -108.82666 -105.16647 3.66019 2.21863 -104.68099 720.85674
|
|
4690.0000 -109.24808 -104.83781 4.41027 2.24325 -104.36960 735.41544
|
|
4695.0000 -109.53507 -105.71542 3.81964 2.16763 -105.32630 686.26298
|
|
4700.0000 -109.09323 -105.03767 4.05556 2.19580 -104.96987 700.06008
|
|
4705.0000 -108.52268 -104.67821 3.84447 2.18572 -105.09742 692.31534
|
|
4710.0000 -107.67158 -102.67112 5.00046 2.28243 -103.87391 761.44805
|
|
4715.0000 -107.85345 -102.38852 5.46493 2.36883 -102.78083 824.87927
|
|
4720.0000 -108.40013 -104.54341 3.85671 2.33530 -103.20502 770.11562
|
|
4725.0000 -108.41125 -104.11107 4.30018 2.25566 -104.21254 741.18488
|
|
4730.0000 -108.94160 -104.70751 4.23409 2.22849 -104.55625 683.95922
|
|
4735.0000 -108.83148 -105.51382 3.31767 2.18952 -105.04929 693.74360
|
|
4740.0000 -109.09209 -104.49367 4.59842 2.20436 -104.86152 683.25166
|
|
4745.0000 -109.30621 -105.28796 4.01824 2.13779 -105.70374 656.74757
|
|
4750.0000 -110.05185 -105.86296 4.18889 2.13346 -105.75854 643.66502
|
|
FREEZING PROCESS: loop number 20 T-loop= 668.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 668.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.25435 1.15525 -2.37732
|
|
force_rgl> df(natom) -0.42390 2.77840 0.28519
|
|
4755.0000 -109.07346 -104.87132 4.20214 2.17708 -105.20672 690.13667
|
|
4760.0000 -109.42028 -104.95475 4.46553 2.18778 -105.07134 690.26308
|
|
4765.0000 -109.11118 -105.17134 3.93984 2.19031 -105.03927 675.47089
|
|
4770.0000 -108.62924 -104.61297 4.01627 2.17481 -105.23546 668.93809
|
|
4775.0000 -108.62171 -104.44629 4.17542 2.16069 -105.41406 669.39738
|
|
4780.0000 -108.27483 -104.56117 3.71367 2.17477 -105.23593 677.44526
|
|
4785.0000 -108.75014 -104.84315 3.90699 2.17940 -105.17730 668.50874
|
|
4790.0000 -107.64159 -104.06777 3.57382 2.23404 -104.48601 671.79341
|
|
4795.0000 -108.36921 -104.13170 4.23751 2.26038 -104.15286 710.66883
|
|
4800.0000 -108.06634 -103.84658 4.21976 2.25013 -104.28256 713.02735
|
|
4805.0000 -108.75000 -104.28815 4.46186 2.25764 -104.18747 717.48491
|
|
4810.0000 -108.65162 -104.20778 4.44384 2.24662 -104.32686 711.09913
|
|
4815.0000 -108.17895 -103.39349 4.78545 2.26616 -104.07973 716.08370
|
|
4820.0000 -107.59266 -104.27540 3.31726 2.25880 -104.17276 722.78698
|
|
4825.0000 -109.45329 -104.60245 4.85085 2.28122 -103.88919 703.87044
|
|
4830.0000 -108.08884 -104.42817 3.66067 2.22243 -104.63291 691.74639
|
|
4835.0000 -108.41404 -104.89220 3.52184 2.19503 -104.97964 678.50375
|
|
4840.0000 -108.10942 -104.50688 3.60254 2.21587 -104.71594 682.09671
|
|
4845.0000 -108.22221 -104.36470 3.85751 2.23349 -104.49308 695.05337
|
|
4850.0000 -108.40861 -104.45492 3.95369 2.23943 -104.41784 703.80298
|
|
4855.0000 -108.56217 -104.88290 3.67926 2.20710 -104.82692 702.31260
|
|
4860.0000 -108.90137 -104.46151 4.43986 2.22074 -104.65430 696.65696
|
|
4865.0000 -108.56090 -104.40336 4.15755 2.17728 -105.20420 657.20032
|
|
4870.0000 -110.19335 -105.79999 4.39337 2.15957 -105.42823 658.60017
|
|
4875.0000 -109.84655 -105.87850 3.96805 2.16667 -105.33839 692.35705
|
|
4880.0000 -108.51186 -105.08128 3.43058 2.14744 -105.58162 642.53183
|
|
4885.0000 -109.95183 -105.86017 4.09166 2.15215 -105.52215 605.83030
|
|
4890.0000 -108.75352 -105.01624 3.73728 2.15750 -105.45439 626.00158
|
|
4895.0000 -109.01121 -105.69151 3.31970 2.14854 -105.56775 622.26642
|
|
4900.0000 -109.67632 -105.61811 4.05821 2.13437 -105.74708 617.26248
|
|
4905.0000 -109.10771 -104.58053 4.52717 2.18028 -105.16624 690.97511
|
|
4910.0000 -109.43800 -105.67716 3.76084 2.16637 -105.34217 678.13962
|
|
4915.0000 -108.74840 -104.07445 4.67395 2.18092 -105.15805 676.93677
|
|
4920.0000 -109.10005 -105.44647 3.65358 2.21303 -104.75191 670.96924
|
|
4925.0000 -109.78599 -106.04574 3.74025 2.10221 -106.15393 568.86248
|
|
4930.0000 -110.35995 -106.34871 4.01124 2.07305 -106.52281 571.71995
|
|
4935.0000 -109.44454 -106.58670 2.85784 2.10071 -106.17283 637.37273
|
|
4940.0000 -109.72599 -105.10226 4.62374 2.13576 -105.72947 635.08992
|
|
4945.0000 -109.20494 -105.23761 3.96733 2.16580 -105.34946 655.65467
|
|
4950.0000 -110.20449 -106.52618 3.67832 2.11043 -106.04988 595.94967
|
|
4955.0000 -108.87266 -105.32589 3.54677 2.11105 -106.04203 593.79736
|
|
4960.0000 -107.41014 -104.23195 3.17820 2.21413 -104.73798 724.59125
|
|
4965.0000 -108.74566 -104.45661 4.28905 2.22221 -104.63568 701.78392
|
|
4970.0000 -108.96491 -105.00633 3.95858 2.14470 -105.61637 640.24943
|
|
4975.0000 -108.77107 -104.89292 3.87815 2.21476 -104.72995 691.49722
|
|
4980.0000 -109.71767 -105.66298 4.05469 2.18271 -105.13547 687.78981
|
|
4985.0000 -109.35718 -105.01712 4.34006 2.12985 -105.80422 619.48547
|
|
4990.0000 -109.57569 -105.67591 3.89978 2.12263 -105.89551 633.55998
|
|
4995.0000 -109.55210 -105.77377 3.77832 2.09392 -106.25879 624.56653
|
|
5000.0000 -110.06968 -106.63470 3.43498 2.10859 -106.07320 613.34747
|
|
FREEZING PROCESS: loop number 21 T-loop= 643.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 643.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.33642 -0.16328 0.02511
|
|
force_rgl> df(natom) 1.47337 -0.01455 -0.53511
|
|
5005.0000 -109.50688 -104.75777 4.74912 2.14052 -105.66918 643.21281
|
|
5010.0000 -109.50332 -105.89444 3.60888 2.19273 -105.00864 701.69475
|
|
5015.0000 -109.30878 -106.66813 2.64065 2.08436 -106.37980 601.64743
|
|
5020.0000 -109.81368 -106.05128 3.76240 2.11824 -105.95116 599.09344
|
|
5025.0000 -109.05304 -104.91217 4.14087 2.14223 -105.64754 634.25261
|
|
5030.0000 -109.31031 -105.52808 3.78223 2.12604 -105.85240 655.93633
|
|
5035.0000 -109.33585 -105.50277 3.83309 2.13877 -105.69143 629.08940
|
|
5040.0000 -109.84667 -105.58438 4.26229 2.15900 -105.43543 636.70364
|
|
5045.0000 -109.72444 -105.97738 3.74706 2.14867 -105.56610 647.84233
|
|
5050.0000 -109.91881 -106.07803 3.84078 2.09499 -106.24530 612.02802
|
|
5055.0000 -109.15968 -106.08375 3.07594 2.11822 -105.95137 646.93158
|
|
5060.0000 -109.76663 -105.84883 3.91780 2.12179 -105.90625 593.61384
|
|
5065.0000 -109.83148 -106.20221 3.62927 2.08130 -106.41848 590.85110
|
|
5070.0000 -109.86093 -106.22146 3.63947 2.09654 -106.22559 602.80072
|
|
5075.0000 -109.39833 -105.52570 3.87263 2.08985 -106.31033 584.37977
|
|
5080.0000 -109.74308 -105.51605 4.22703 2.15179 -105.52663 681.35195
|
|
5085.0000 -109.53165 -105.22473 4.30692 2.14858 -105.56729 670.61522
|
|
5090.0000 -110.21431 -106.55804 3.65627 2.10812 -106.07909 629.79544
|
|
5095.0000 -108.82662 -104.40831 4.41831 2.13134 -105.78532 640.69654
|
|
5100.0000 -108.36051 -103.91502 4.44550 2.31536 -103.45723 770.16367
|
|
5105.0000 -108.78172 -104.80330 3.97842 2.21752 -104.69501 685.38826
|
|
5110.0000 -108.96245 -104.11607 4.84638 2.23019 -104.53480 715.05726
|
|
5115.0000 -108.23821 -104.81696 3.42125 2.21193 -104.76581 672.34166
|
|
5120.0000 -109.53488 -105.95839 3.57649 2.11537 -105.98741 611.97079
|
|
5125.0000 -109.46838 -105.80193 3.66644 2.13658 -105.71912 602.15956
|
|
5130.0000 -109.30606 -105.39201 3.91405 2.13819 -105.69869 625.91984
|
|
5135.0000 -109.53823 -104.99748 4.54075 2.18722 -105.07844 680.32694
|
|
5140.0000 -108.47519 -104.47271 4.00249 2.18322 -105.12904 681.13215
|
|
5145.0000 -109.21986 -104.72016 4.49970 2.21286 -104.75401 695.15297
|
|
5150.0000 -108.71295 -104.96105 3.75190 2.18992 -105.04430 651.34928
|
|
5155.0000 -109.58417 -106.04289 3.54127 2.14725 -105.58411 600.23890
|
|
5160.0000 -109.10525 -106.03702 3.06823 2.14329 -105.63424 594.67547
|
|
5165.0000 -109.48208 -105.45996 4.02211 2.17717 -105.20556 655.25351
|
|
5170.0000 -109.11591 -105.85070 3.26520 2.13807 -105.70017 660.68708
|
|
5175.0000 -108.91141 -104.79470 4.11672 2.14325 -105.63469 619.24678
|
|
5180.0000 -108.91143 -105.03467 3.87676 2.20869 -104.80675 709.10358
|
|
5185.0000 -109.68874 -105.54609 4.14265 2.18715 -105.07934 665.47709
|
|
5190.0000 -109.67623 -106.15380 3.52244 2.13538 -105.73431 645.40598
|
|
5195.0000 -109.69395 -106.08859 3.60536 2.12054 -105.92201 623.78492
|
|
5200.0000 -109.27587 -104.89762 4.37825 2.19723 -104.95171 702.60708
|
|
5205.0000 -109.73583 -105.66533 4.07050 2.17268 -105.26239 688.31407
|
|
5210.0000 -109.73622 -106.31711 3.41911 2.14642 -105.59457 672.07276
|
|
5215.0000 -108.58137 -104.70552 3.87585 2.12460 -105.87064 624.75369
|
|
5220.0000 -109.21897 -105.40611 3.81286 2.19309 -105.00420 659.45601
|
|
5225.0000 -109.12210 -105.27933 3.84278 2.17304 -105.25786 651.70740
|
|
5230.0000 -108.82515 -105.74770 3.07745 2.15528 -105.48246 643.39219
|
|
5235.0000 -109.41963 -105.15864 4.26099 2.16917 -105.30675 625.24733
|
|
5240.0000 -109.16289 -105.44407 3.71882 2.23040 -104.53213 729.76668
|
|
5245.0000 -109.12675 -105.02613 4.10062 2.12188 -105.90509 617.01838
|
|
5250.0000 -108.80145 -105.36563 3.43582 2.19233 -105.01380 690.89879
|
|
FREEZING PROCESS: loop number 22 T-loop= 618.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 618.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.43602 1.45523 1.11106
|
|
force_rgl> df(natom) 0.95419 -1.57976 0.75289
|
|
5255.0000 -109.93777 -105.92673 4.01104 2.14379 -105.62782 657.19506
|
|
5260.0000 -109.81776 -105.40016 4.41759 2.14987 -105.55092 655.54390
|
|
5265.0000 -110.02668 -105.98109 4.04559 2.11022 -106.05261 621.09817
|
|
5270.0000 -109.46007 -105.34766 4.11241 2.14840 -105.56960 669.94702
|
|
5275.0000 -108.76451 -104.25771 4.50680 2.18601 -105.09370 656.00558
|
|
5280.0000 -108.36950 -104.58068 3.78882 2.23990 -104.41192 720.30449
|
|
5285.0000 -109.64888 -105.62064 4.02824 2.16419 -105.36974 651.47532
|
|
5290.0000 -108.99656 -106.22223 2.77433 2.10650 -106.09964 604.14789
|
|
5295.0000 -109.89591 -106.05515 3.84075 2.07277 -106.52638 582.86584
|
|
5300.0000 -109.50324 -106.30109 3.20215 2.12707 -105.83946 610.76372
|
|
5305.0000 -108.62495 -104.54238 4.08257 2.19319 -105.00294 698.85742
|
|
5310.0000 -109.11852 -104.77456 4.34396 2.20761 -104.82048 701.65331
|
|
5315.0000 -109.29296 -105.51815 3.77481 2.20485 -104.85536 707.86762
|
|
5320.0000 -110.23179 -105.99165 4.24015 2.13325 -105.76121 644.19391
|
|
5325.0000 -109.94459 -106.59219 3.35240 2.09442 -106.25244 618.83371
|
|
5330.0000 -109.75713 -107.02842 2.72871 2.03956 -106.94653 567.45575
|
|
5335.0000 -110.10003 -106.32113 3.77890 2.05542 -106.74583 560.74423
|
|
5340.0000 -109.60505 -106.60248 3.00258 2.09034 -106.30404 585.19216
|
|
5345.0000 -110.51928 -107.29682 3.22246 2.05478 -106.75394 559.89476
|
|
5350.0000 -110.53938 -106.84576 3.69361 2.02473 -107.13412 560.59902
|
|
5355.0000 -110.69560 -107.60739 3.08822 2.04482 -106.88002 585.66141
|
|
5360.0000 -109.98167 -106.29278 3.68889 2.03450 -107.01049 578.83756
|
|
5365.0000 -109.13335 -106.15189 2.98145 2.11862 -105.94631 628.62802
|
|
5370.0000 -110.34817 -106.95717 3.39100 2.07069 -106.55269 594.45669
|
|
5375.0000 -110.11144 -107.17791 2.93353 2.06963 -106.56607 583.14884
|
|
5380.0000 -110.06873 -106.46537 3.60336 2.07270 -106.52721 593.10734
|
|
5385.0000 -110.73319 -106.66057 4.07261 2.06099 -106.67543 611.19357
|
|
5390.0000 -109.69830 -105.79655 3.90175 2.09874 -106.19780 640.13691
|
|
5395.0000 -109.54363 -105.29455 4.24909 2.12199 -105.90371 617.08162
|
|
5400.0000 -109.89667 -105.20122 4.69545 2.21639 -104.70938 699.47147
|
|
5405.0000 -109.12368 -105.35374 3.76994 2.16840 -105.31655 692.36565
|
|
5410.0000 -110.31890 -106.87516 3.44374 2.12945 -105.80931 630.73912
|
|
5415.0000 -110.13298 -106.44214 3.69084 2.03331 -107.02560 586.40938
|
|
5420.0000 -111.00601 -107.74693 3.25909 1.99853 -107.46566 533.72851
|
|
5425.0000 -109.74561 -106.40625 3.33936 2.05023 -106.81157 571.97636
|
|
5430.0000 -109.18488 -105.94246 3.24242 2.14095 -105.66375 636.13587
|
|
5435.0000 -109.22063 -105.13560 4.08504 2.15688 -105.46231 662.41259
|
|
5440.0000 -109.30373 -106.22975 3.07398 2.16693 -105.33514 664.78131
|
|
5445.0000 -111.01648 -106.90497 4.11151 2.09794 -106.20793 642.25498
|
|
5450.0000 -111.36341 -106.71230 4.65111 2.03550 -106.99795 589.84045
|
|
5455.0000 -109.41053 -106.40186 3.00867 2.10615 -106.10402 649.67565
|
|
5460.0000 -109.49905 -106.09050 3.40856 2.09817 -106.20505 601.22708
|
|
5465.0000 -108.65533 -105.47592 3.17940 2.08726 -106.34309 603.16962
|
|
5470.0000 -108.65301 -104.59880 4.05421 2.18349 -105.12555 661.01036
|
|
5475.0000 -109.32893 -106.08528 3.24365 2.16892 -105.30997 666.66723
|
|
5480.0000 -109.21676 -105.73182 3.48494 2.08877 -106.32389 569.94271
|
|
5485.0000 -108.67390 -105.21275 3.46114 2.16225 -105.39432 622.42817
|
|
5490.0000 -108.72965 -104.78386 3.94579 2.16397 -105.37261 675.15587
|
|
5495.0000 -109.71100 -105.66971 4.04129 2.15547 -105.48009 659.39336
|
|
5500.0000 -109.28025 -105.87493 3.40531 2.13203 -105.77660 631.99535
|
|
FREEZING PROCESS: loop number 23 T-loop= 593.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 593.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.76742 1.70154 0.02292
|
|
force_rgl> df(natom) 0.56667 -0.99612 -4.19636
|
|
5505.0000 -109.78020 -106.21420 3.56600 2.12488 -105.86709 629.46297
|
|
5510.0000 -110.36996 -106.96014 3.40982 2.05888 -106.70209 567.21781
|
|
5515.0000 -109.96466 -107.05519 2.90947 2.02015 -107.19203 553.30390
|
|
5520.0000 -110.33687 -107.39333 2.94354 1.99431 -107.51905 491.54286
|
|
5525.0000 -109.16185 -106.08870 3.07315 2.05026 -106.81121 538.86531
|
|
5530.0000 -109.36437 -106.02824 3.33614 2.14655 -105.59299 610.82923
|
|
5535.0000 -109.06650 -105.70408 3.36242 2.12740 -105.83518 613.49275
|
|
5540.0000 -108.52810 -103.87803 4.65007 2.21183 -104.76700 690.25606
|
|
5545.0000 -110.48992 -107.48858 3.00134 2.10112 -106.16770 605.00900
|
|
5550.0000 -109.97751 -106.29511 3.68240 2.04647 -106.85914 550.21996
|
|
5555.0000 -108.40594 -104.77910 3.62684 2.16641 -105.34165 601.25860
|
|
5560.0000 -108.54606 -103.95964 4.58642 2.22390 -104.61439 685.67553
|
|
5565.0000 -109.76604 -106.01699 3.74905 2.19944 -104.92385 677.46238
|
|
5570.0000 -108.65216 -104.43588 4.21628 2.17485 -105.23491 681.72823
|
|
5575.0000 -109.85544 -106.34671 3.50873 2.14725 -105.58407 622.24421
|
|
5580.0000 -109.67094 -105.99223 3.67870 2.09948 -106.18841 591.03729
|
|
5585.0000 -109.37152 -105.70151 3.67002 2.14191 -105.65165 640.00502
|
|
5590.0000 -110.02311 -106.53488 3.48823 2.08727 -106.34297 603.45815
|
|
5595.0000 -109.34595 -105.97699 3.36896 2.07904 -106.44704 617.37082
|
|
5600.0000 -110.52168 -107.39871 3.12297 2.05094 -106.80254 586.24027
|
|
5605.0000 -111.01849 -108.14004 2.87845 1.98582 -107.62638 528.51273
|
|
5610.0000 -110.56429 -107.51934 3.04496 1.99501 -107.51010 527.42736
|
|
5615.0000 -110.50123 -106.76305 3.73817 2.00491 -107.38493 546.86910
|
|
5620.0000 -109.78820 -106.48278 3.30542 2.08447 -106.37831 598.00133
|
|
5625.0000 -109.04316 -104.94855 4.09461 2.12441 -105.87310 625.70763
|
|
5630.0000 -108.86828 -105.35740 3.51088 2.16176 -105.40047 678.88901
|
|
5635.0000 -109.32784 -106.06673 3.26112 2.10254 -106.14976 588.45432
|
|
5640.0000 -110.60003 -106.70999 3.89004 2.08801 -106.33360 607.95624
|
|
5645.0000 -110.38687 -107.20658 3.18029 2.04674 -106.85570 576.15172
|
|
5650.0000 -110.00070 -107.00883 2.99188 2.03775 -106.96949 563.54629
|
|
5655.0000 -109.85617 -105.92423 3.93194 2.06510 -106.62336 580.05881
|
|
5660.0000 -110.52974 -107.11303 3.41671 2.07136 -106.54419 585.03379
|
|
5665.0000 -109.50822 -106.49550 3.01272 2.03285 -107.03141 562.37121
|
|
5670.0000 -110.07055 -106.07250 3.99805 2.06521 -106.62201 579.07614
|
|
5675.0000 -108.40718 -104.70488 3.70230 2.15551 -105.47954 636.30906
|
|
5680.0000 -109.31503 -104.78264 4.53239 2.18653 -105.08710 657.49030
|
|
5685.0000 -109.21820 -105.91728 3.30091 2.11490 -105.99334 653.68856
|
|
5690.0000 -109.75089 -106.69090 3.05999 2.09588 -106.23400 613.64900
|
|
5695.0000 -111.12355 -106.83751 4.28603 2.06568 -106.61605 587.64512
|
|
5700.0000 -110.85929 -107.15191 3.70738 2.05009 -106.81336 597.62068
|
|
5705.0000 -110.06785 -107.07166 2.99619 2.01579 -107.24722 592.86978
|
|
5710.0000 -110.48730 -107.40781 3.07948 2.02418 -107.14114 558.21945
|
|
5715.0000 -109.88188 -106.65333 3.22855 2.02775 -107.09599 556.31249
|
|
5720.0000 -110.74958 -107.22186 3.52771 2.01610 -107.24327 540.52134
|
|
5725.0000 -109.82692 -106.05417 3.77274 2.08642 -106.35369 620.87299
|
|
5730.0000 -110.35048 -106.73897 3.61151 2.08651 -106.35253 618.83790
|
|
5735.0000 -109.53450 -106.25129 3.28321 2.07060 -106.55382 605.65665
|
|
5740.0000 -110.17461 -107.16029 3.01432 2.05052 -106.80789 571.81554
|
|
5745.0000 -109.35428 -107.03240 2.32188 2.03820 -106.96371 546.49176
|
|
5750.0000 -109.67359 -106.57006 3.10353 2.04865 -106.83148 564.41219
|
|
FREEZING PROCESS: loop number 24 T-loop= 568.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 568.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.14464 -1.03699 -1.94207
|
|
force_rgl> df(natom) -1.61168 -3.06084 -2.47300
|
|
5755.0000 -110.89295 -107.87740 3.01555 2.03875 -106.95681 566.90638
|
|
5760.0000 -110.55877 -107.42508 3.13369 1.97140 -107.80886 501.03173
|
|
5765.0000 -110.86809 -107.38732 3.48077 1.99076 -107.56393 500.77219
|
|
5770.0000 -110.13609 -107.30475 2.83134 1.99219 -107.54583 519.17326
|
|
5775.0000 -110.02851 -107.39071 2.63779 2.02433 -107.13919 521.12566
|
|
5780.0000 -110.22957 -106.95419 3.27538 1.99865 -107.46404 507.37472
|
|
5785.0000 -109.11492 -106.07300 3.04192 2.05154 -106.79499 561.47137
|
|
5790.0000 -109.82953 -105.86113 3.96840 2.11913 -105.93985 608.92696
|
|
5795.0000 -110.20955 -106.78842 3.42113 2.11589 -105.98086 643.75212
|
|
5800.0000 -109.43599 -105.69932 3.73666 2.09130 -106.29192 594.81793
|
|
5805.0000 -109.91720 -106.60739 3.30981 2.08084 -106.42432 593.45238
|
|
5810.0000 -110.28257 -106.72399 3.55857 2.06168 -106.66665 587.08847
|
|
5815.0000 -110.31243 -107.44528 2.86715 2.01612 -107.24304 548.65340
|
|
5820.0000 -110.08455 -107.03157 3.05298 2.03171 -107.04578 565.83561
|
|
5825.0000 -109.76643 -106.42799 3.33844 2.04557 -106.87044 570.72627
|
|
5830.0000 -110.90665 -108.25591 2.65074 2.00590 -107.37232 525.67492
|
|
5835.0000 -110.27785 -107.62364 2.65421 1.95879 -107.96839 483.93180
|
|
5840.0000 -109.96465 -106.97031 2.99434 2.02127 -107.17787 541.69224
|
|
5845.0000 -109.65624 -106.90859 2.74765 2.03369 -107.02082 546.84541
|
|
5850.0000 -110.15194 -106.71268 3.43926 2.05317 -106.77436 596.20429
|
|
5855.0000 -109.81932 -106.74164 3.07768 2.07043 -106.55592 594.41413
|
|
5860.0000 -110.43226 -107.21102 3.22124 2.03133 -107.05059 556.88165
|
|
5865.0000 -111.04238 -107.08924 3.95314 2.02390 -107.14460 555.69767
|
|
5870.0000 -111.03268 -107.78632 3.24636 2.00864 -107.33774 556.87170
|
|
5875.0000 -110.75677 -108.19670 2.56007 1.99553 -107.50358 540.21175
|
|
5880.0000 -110.26031 -106.81158 3.44873 2.03291 -107.03069 571.07339
|
|
5885.0000 -110.52169 -106.45547 4.06622 2.08228 -106.40599 614.61611
|
|
5890.0000 -109.53544 -105.93180 3.60364 2.10341 -106.13872 605.24389
|
|
5895.0000 -110.06904 -106.96173 3.10731 2.08026 -106.43156 594.29540
|
|
5900.0000 -110.11109 -107.04506 3.06603 2.01962 -107.19884 550.45330
|
|
5905.0000 -110.45429 -106.69522 3.75907 2.00931 -107.32925 533.17102
|
|
5910.0000 -110.47082 -106.85871 3.61211 2.05581 -106.74097 560.13961
|
|
5915.0000 -110.61425 -107.28042 3.33382 2.02255 -107.16170 549.98862
|
|
5920.0000 -111.18237 -107.80516 3.37721 2.00744 -107.35293 551.98387
|
|
5925.0000 -110.47283 -107.45135 3.02148 1.97360 -107.78104 531.85904
|
|
5930.0000 -109.82718 -106.92503 2.90215 2.03634 -106.98723 556.47462
|
|
5935.0000 -108.90217 -105.60673 3.29544 2.05721 -106.72322 560.80114
|
|
5940.0000 -109.17961 -105.89692 3.28270 2.13018 -105.80011 618.45334
|
|
5945.0000 -109.53004 -105.86523 3.66481 2.12989 -105.80371 630.53062
|
|
5950.0000 -110.16375 -106.66323 3.50052 2.10546 -106.11282 643.49513
|
|
5955.0000 -109.24694 -105.84031 3.40663 2.07399 -106.51094 577.66233
|
|
5960.0000 -110.09022 -106.11758 3.97264 2.12560 -105.85800 631.52093
|
|
5965.0000 -109.96700 -106.58899 3.37801 2.10343 -106.13853 612.40736
|
|
5970.0000 -110.34542 -107.39638 2.94904 2.04379 -106.89295 534.95669
|
|
5975.0000 -111.25997 -108.31439 2.94558 1.96213 -107.92611 487.37605
|
|
5980.0000 -110.27159 -107.24345 3.02814 1.98845 -107.59316 510.98222
|
|
5985.0000 -110.98563 -107.66559 3.32004 2.02989 -107.06893 588.82978
|
|
5990.0000 -109.75682 -106.91775 2.83907 2.01456 -107.26285 572.82521
|
|
5995.0000 -111.18323 -108.19225 2.99098 1.97369 -107.77992 540.56880
|
|
6000.0000 -110.25805 -107.36867 2.88939 1.97063 -107.81864 543.76901
|
|
FREEZING PROCESS: loop number 25 T-loop= 543.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 543.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.94896 2.71570 -0.76102
|
|
force_rgl> df(natom) -0.95836 -0.02964 -3.03971
|
|
6005.0000 -110.15160 -107.36798 2.78362 1.99954 -107.45281 558.74947
|
|
6010.0000 -110.58667 -107.81836 2.76831 2.00635 -107.36674 555.66611
|
|
6015.0000 -111.24779 -108.23416 3.01363 1.97074 -107.81716 520.27297
|
|
6020.0000 -110.88624 -107.99135 2.89489 1.93444 -108.27647 490.24048
|
|
6025.0000 -111.11234 -107.88831 3.22403 1.93667 -108.24822 478.78930
|
|
6030.0000 -110.51706 -107.83372 2.68334 1.96687 -107.86623 512.62987
|
|
6035.0000 -110.68065 -107.65336 3.02729 1.98599 -107.62426 511.78423
|
|
6040.0000 -110.89441 -107.97380 2.92060 1.95473 -108.01975 481.73884
|
|
6045.0000 -111.00632 -107.29820 3.70813 1.98479 -107.63950 507.49004
|
|
6050.0000 -110.22269 -106.07215 4.15054 2.04339 -106.89805 607.58498
|
|
6055.0000 -110.09457 -106.31912 3.77546 2.09059 -106.30097 599.33002
|
|
6060.0000 -110.42471 -106.71386 3.71086 2.06110 -106.67396 574.91425
|
|
6065.0000 -110.51339 -107.62083 2.89255 2.00640 -107.36610 536.18844
|
|
6070.0000 -111.01273 -107.57276 3.43997 1.97131 -107.81003 518.83426
|
|
6075.0000 -110.71434 -107.85985 2.85449 2.00341 -107.40382 548.72514
|
|
6080.0000 -110.90799 -107.82643 3.08156 1.96648 -107.87109 490.85208
|
|
6085.0000 -110.32946 -107.04127 3.28819 1.96907 -107.83837 465.42356
|
|
6090.0000 -110.39077 -107.36015 3.03063 2.02256 -107.16166 529.05561
|
|
6095.0000 -110.43260 -107.69397 2.73862 2.00035 -107.44255 536.44876
|
|
6100.0000 -109.35654 -106.29479 3.06175 2.01325 -107.27941 549.83281
|
|
6105.0000 -109.89179 -106.84018 3.05161 2.08972 -106.31188 595.31200
|
|
6110.0000 -110.75159 -108.01581 2.73578 1.98157 -107.68012 506.95422
|
|
6115.0000 -110.90682 -108.02669 2.88014 1.96110 -107.93921 516.83472
|
|
6120.0000 -110.88906 -107.96892 2.92014 1.94799 -108.10506 479.83902
|
|
6125.0000 -110.89336 -107.42284 3.47052 1.95507 -108.01540 494.99514
|
|
6130.0000 -111.07935 -108.21293 2.86643 1.98653 -107.61740 518.64543
|
|
6135.0000 -111.54727 -108.90939 2.63788 1.91312 -108.54613 443.39562
|
|
6140.0000 -110.22647 -107.20312 3.02335 1.93626 -108.25340 481.23474
|
|
6145.0000 -109.88632 -107.25009 2.63623 2.04349 -106.89681 573.18102
|
|
6150.0000 -110.81855 -107.73701 3.08154 2.00161 -107.42666 572.92401
|
|
6155.0000 -110.86834 -106.96669 3.90165 1.99171 -107.55194 539.92493
|
|
6160.0000 -110.54711 -107.57567 2.97144 1.98282 -107.66431 525.58624
|
|
6165.0000 -110.97193 -107.86748 3.10445 1.96580 -107.87964 509.10519
|
|
6170.0000 -110.75492 -107.55810 3.19681 1.97950 -107.70632 528.34021
|
|
6175.0000 -110.42974 -107.54676 2.88299 1.98811 -107.59751 510.62167
|
|
6180.0000 -110.52283 -107.03592 3.48691 2.01309 -107.28136 543.26745
|
|
6185.0000 -110.15239 -107.39911 2.75329 2.01521 -107.25458 519.16676
|
|
6190.0000 -110.60996 -106.98734 3.62262 2.04054 -106.93407 560.08665
|
|
6195.0000 -110.40088 -107.37409 3.02679 2.02253 -107.16197 550.78421
|
|
6200.0000 -110.91312 -107.56407 3.34905 2.02242 -107.16337 563.82102
|
|
6205.0000 -109.63100 -106.83009 2.80091 2.02173 -107.17214 523.46032
|
|
6210.0000 -111.13292 -108.36136 2.77157 2.00529 -107.38009 513.15552
|
|
6215.0000 -110.62937 -107.16200 3.46738 1.95906 -107.96499 513.58258
|
|
6220.0000 -110.99184 -107.49332 3.49852 2.00082 -107.43664 548.48206
|
|
6225.0000 -111.36262 -108.58919 2.77343 1.95540 -108.01127 512.78051
|
|
6230.0000 -111.14116 -107.86014 3.28102 1.92601 -108.38312 489.92601
|
|
6235.0000 -110.87967 -108.17091 2.70876 1.96306 -107.91440 500.94240
|
|
6240.0000 -110.83664 -107.76528 3.07136 1.99003 -107.57312 532.61189
|
|
6245.0000 -110.93422 -108.03918 2.89505 1.94208 -108.17973 498.80673
|
|
6250.0000 -110.97246 -107.56709 3.40537 1.99209 -107.54713 537.24399
|
|
FREEZING PROCESS: loop number 26 T-loop= 518.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 518.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.09361 0.48485 0.57373
|
|
force_rgl> df(natom) -0.68095 -2.96188 1.82398
|
|
6255.0000 -110.84356 -108.32355 2.52001 1.92972 -108.33621 463.28076
|
|
6260.0000 -111.10231 -108.02785 3.07446 1.91417 -108.53296 461.33787
|
|
6265.0000 -110.49932 -108.18531 2.31401 1.93805 -108.23077 488.45984
|
|
6270.0000 -111.10063 -107.83894 3.26169 1.97472 -107.76679 508.80037
|
|
6275.0000 -111.27163 -108.19378 3.07785 1.92283 -108.42335 462.62209
|
|
6280.0000 -110.37740 -107.59915 2.77824 1.99755 -107.47804 530.51790
|
|
6285.0000 -110.13144 -106.21864 3.91281 2.03429 -107.01316 564.58755
|
|
6290.0000 -111.02585 -107.47190 3.55395 2.04288 -106.90459 575.76452
|
|
6295.0000 -111.13968 -107.74673 3.39294 1.99314 -107.53375 516.58167
|
|
6300.0000 -109.90294 -106.67804 3.22491 2.03210 -107.04095 572.01680
|
|
6305.0000 -111.10409 -108.40294 2.70115 1.99577 -107.50050 531.31934
|
|
6310.0000 -111.13114 -108.35540 2.77574 1.91238 -108.55554 468.71724
|
|
6315.0000 -111.92716 -108.40814 3.51901 1.92181 -108.43627 495.60177
|
|
6320.0000 -110.80957 -107.84098 2.96859 1.95394 -108.02975 518.22789
|
|
6325.0000 -110.81586 -108.21797 2.59788 1.98865 -107.59061 541.69241
|
|
6330.0000 -110.86794 -108.23352 2.63442 1.94917 -108.09013 504.30179
|
|
6335.0000 -110.87362 -107.82508 3.04855 1.96822 -107.84913 519.42324
|
|
6340.0000 -110.64515 -107.55062 3.09452 2.00258 -107.41436 536.97342
|
|
6345.0000 -110.80569 -107.83951 2.96618 1.97876 -107.71572 517.98445
|
|
6350.0000 -110.88613 -107.98876 2.89737 1.96973 -107.82998 490.31753
|
|
6355.0000 -110.65413 -107.33980 3.31433 1.97375 -107.77907 488.71015
|
|
6360.0000 -110.61718 -107.35806 3.25912 2.00485 -107.38563 544.39121
|
|
6365.0000 -110.85721 -108.12319 2.73402 1.99390 -107.52423 545.85667
|
|
6370.0000 -110.60360 -107.87686 2.72674 1.94869 -108.09620 475.17293
|
|
6375.0000 -111.69722 -108.64882 3.04840 1.93269 -108.29865 457.97603
|
|
6380.0000 -111.26376 -108.40310 2.86066 1.90155 -108.69257 463.31484
|
|
6385.0000 -110.81829 -107.91548 2.90281 1.94965 -108.08407 489.36263
|
|
6390.0000 -110.33797 -107.88944 2.44853 1.97572 -107.75425 495.78623
|
|
6395.0000 -111.25709 -108.10338 3.15370 1.96068 -107.94445 493.02069
|
|
6400.0000 -110.84183 -108.45732 2.38451 1.93544 -108.26377 477.61364
|
|
6405.0000 -110.55241 -108.19346 2.35894 1.92720 -108.36810 478.25994
|
|
6410.0000 -109.93780 -107.11372 2.82408 1.96751 -107.85801 512.08996
|
|
6415.0000 -110.52801 -106.92348 3.60453 2.04632 -106.86103 564.99829
|
|
6420.0000 -110.55862 -108.02449 2.53413 1.96518 -107.88758 485.93644
|
|
6425.0000 -110.29042 -107.52443 2.76599 1.99202 -107.54796 521.12865
|
|
6430.0000 -110.99944 -108.05590 2.94354 1.94271 -108.17187 505.40833
|
|
6435.0000 -110.46478 -107.95581 2.50896 1.94640 -108.12516 522.32011
|
|
6440.0000 -110.71966 -107.54374 3.17592 1.96361 -107.90736 540.01906
|
|
6445.0000 -110.63191 -107.76508 2.86682 1.96966 -107.83088 529.03565
|
|
6450.0000 -110.23092 -106.87760 3.35332 2.02801 -107.09264 555.70298
|
|
6455.0000 -109.97229 -107.36879 2.60350 2.04742 -106.84712 539.56612
|
|
6460.0000 -109.76323 -107.03750 2.72573 2.00879 -107.33577 520.35248
|
|
6465.0000 -110.35696 -107.06409 3.29288 2.03687 -106.98056 584.07831
|
|
6470.0000 -110.20234 -107.94953 2.25281 1.99887 -107.46134 512.37475
|
|
6475.0000 -109.86928 -106.95625 2.91304 1.98562 -107.62894 496.85992
|
|
6480.0000 -109.57573 -106.78766 2.78806 2.02288 -107.15760 539.35311
|
|
6485.0000 -110.65073 -107.63415 3.01658 2.02956 -107.07301 524.43099
|
|
6490.0000 -110.83595 -107.76242 3.07353 1.96754 -107.85767 506.16995
|
|
6495.0000 -110.42713 -107.30650 3.12063 1.99339 -107.53071 522.06261
|
|
6500.0000 -109.81434 -107.35146 2.46288 2.02509 -107.12959 531.38540
|
|
FREEZING PROCESS: loop number 27 T-loop= 493.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 493.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.86377 0.91752 -3.07597
|
|
force_rgl> df(natom) 1.20862 -0.55690 -0.17107
|
|
6505.0000 -110.98942 -108.25794 2.73148 1.98804 -107.59830 501.83929
|
|
6510.0000 -110.96023 -107.58383 3.37640 1.96892 -107.84025 504.45920
|
|
6515.0000 -111.16852 -108.26556 2.90296 1.92924 -108.34227 467.64728
|
|
6520.0000 -111.14074 -107.99461 3.14613 1.90302 -108.67391 445.02332
|
|
6525.0000 -110.77759 -107.95237 2.82522 1.95714 -107.98929 503.87247
|
|
6530.0000 -111.21463 -107.56924 3.64539 1.95521 -108.01367 487.48676
|
|
6535.0000 -110.18678 -107.36465 2.82214 2.03711 -106.97747 564.54214
|
|
6540.0000 -109.87413 -107.06707 2.80706 1.98356 -107.65497 520.57456
|
|
6545.0000 -109.99076 -106.89189 3.09887 2.04920 -106.82463 581.80226
|
|
6550.0000 -111.16900 -107.08995 4.07905 2.03951 -106.94716 583.22733
|
|
6555.0000 -110.37612 -107.41175 2.96437 2.01555 -107.25026 570.08649
|
|
6560.0000 -110.62543 -107.55112 3.07431 2.00059 -107.43960 535.15143
|
|
6565.0000 -110.64061 -107.91136 2.72925 1.96448 -107.89645 502.69092
|
|
6570.0000 -110.96559 -108.04791 2.91767 1.94292 -108.16911 491.97751
|
|
6575.0000 -110.69124 -107.35893 3.33231 1.97514 -107.76149 494.20420
|
|
6580.0000 -111.12738 -107.85759 3.26979 1.98883 -107.58835 525.02944
|
|
6585.0000 -110.61425 -107.48263 3.13162 1.97114 -107.81210 519.11325
|
|
6590.0000 -110.77395 -108.31495 2.45899 1.96062 -107.94522 512.66649
|
|
6595.0000 -111.21450 -108.65749 2.55701 1.90560 -108.64129 446.29089
|
|
6600.0000 -111.03779 -108.00012 3.03766 1.93917 -108.21657 468.09017
|
|
6605.0000 -111.02336 -108.03611 2.98725 1.97859 -107.71795 517.02518
|
|
6610.0000 -111.47860 -108.31463 3.16397 1.96139 -107.93555 492.07726
|
|
6615.0000 -111.05181 -108.37845 2.67336 1.94404 -108.15495 485.80429
|
|
6620.0000 -110.90872 -108.80828 2.10043 1.88612 -108.88779 426.91605
|
|
6625.0000 -111.48676 -108.65820 2.82856 1.87904 -108.97738 438.94027
|
|
6630.0000 -111.08747 -107.80525 3.28223 1.92452 -108.40190 470.55183
|
|
6635.0000 -111.04675 -107.92858 3.11817 1.93722 -108.24134 480.95825
|
|
6640.0000 -110.89366 -107.98970 2.90396 1.98395 -107.65007 519.67577
|
|
6645.0000 -110.84795 -108.31357 2.53438 1.94714 -108.11572 474.62208
|
|
6650.0000 -110.49372 -107.07916 3.41456 1.99245 -107.54259 522.14103
|
|
6655.0000 -110.01913 -107.21345 2.80568 2.01281 -107.28500 531.33847
|
|
6660.0000 -110.08848 -107.74196 2.34653 1.99770 -107.47618 485.51167
|
|
6665.0000 -110.58922 -107.54809 3.04113 1.98816 -107.59682 499.66715
|
|
6670.0000 -110.60373 -108.27582 2.32791 1.97952 -107.70610 521.31921
|
|
6675.0000 -110.88474 -107.93426 2.95048 1.97549 -107.75706 498.22412
|
|
6680.0000 -110.95454 -107.89016 3.06438 1.95594 -108.00451 474.95841
|
|
6685.0000 -111.38293 -108.49319 2.88974 1.93361 -108.28693 470.61492
|
|
6690.0000 -111.02957 -107.99738 3.03218 1.91196 -108.56091 441.75176
|
|
6695.0000 -110.38427 -106.82073 3.56354 1.99726 -107.48164 505.74172
|
|
6700.0000 -110.42024 -107.56057 2.85968 2.01706 -107.23119 496.41129
|
|
6705.0000 -110.63050 -107.44940 3.18110 1.99021 -107.57089 490.77330
|
|
6710.0000 -111.03265 -107.71217 3.32048 1.98709 -107.61033 504.31077
|
|
6715.0000 -110.28818 -107.68285 2.60534 1.98910 -107.58498 494.84898
|
|
6720.0000 -110.64330 -107.06518 3.57812 1.99597 -107.49805 527.12540
|
|
6725.0000 -110.07052 -107.24981 2.82071 2.01064 -107.31240 514.85779
|
|
6730.0000 -109.60650 -106.52580 3.08070 2.02990 -107.06874 534.85471
|
|
6735.0000 -110.59422 -107.10339 3.49083 2.04256 -106.90863 538.75395
|
|
6740.0000 -110.49989 -107.30353 3.19636 2.04644 -106.85949 594.32591
|
|
6745.0000 -110.02216 -107.34498 2.67719 2.01107 -107.30700 538.15178
|
|
6750.0000 -110.61030 -106.92364 3.68666 1.99967 -107.45117 510.29361
|
|
FREEZING PROCESS: loop number 28 T-loop= 468.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 468.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.47277 -1.16676 -1.72088
|
|
force_rgl> df(natom) -0.44042 -0.48721 0.51627
|
|
6755.0000 -109.80578 -106.84452 2.96126 2.06266 -106.65422 567.86584
|
|
6760.0000 -110.89722 -107.71300 3.18422 1.98879 -107.58888 520.14659
|
|
6765.0000 -110.59042 -107.82506 2.76536 1.95571 -108.00732 469.56050
|
|
6770.0000 -110.52245 -106.86572 3.65673 1.99681 -107.48736 526.53873
|
|
6775.0000 -111.45522 -108.71058 2.74463 1.99248 -107.54214 534.52937
|
|
6780.0000 -110.97598 -108.22545 2.75053 1.93007 -108.33178 474.63042
|
|
6785.0000 -110.90590 -108.00169 2.90420 1.93970 -108.20996 480.83212
|
|
6790.0000 -111.05123 -108.36518 2.68605 1.94349 -108.16191 493.64068
|
|
6795.0000 -111.10149 -108.64796 2.45353 1.93340 -108.28955 473.29181
|
|
6800.0000 -111.00360 -108.77733 2.22627 1.88315 -108.92537 417.37151
|
|
6805.0000 -111.69958 -108.33973 3.35985 1.91790 -108.48575 457.38407
|
|
6810.0000 -111.06780 -108.76562 2.30218 1.91201 -108.56024 432.40127
|
|
6815.0000 -110.49040 -108.04391 2.44649 1.96020 -107.95059 480.41869
|
|
6820.0000 -110.69795 -108.14249 2.55545 1.95589 -108.00511 480.02091
|
|
6825.0000 -111.90494 -109.56664 2.33830 1.89319 -108.79830 437.98841
|
|
6830.0000 -110.91880 -108.61186 2.30694 1.90284 -108.67622 452.90625
|
|
6835.0000 -110.82750 -108.28440 2.54310 1.91802 -108.48419 476.83374
|
|
6840.0000 -111.95947 -109.36107 2.59840 1.89235 -108.80891 461.73203
|
|
6845.0000 -112.15143 -109.20794 2.94349 1.83582 -109.52411 420.94573
|
|
6850.0000 -111.38770 -108.45542 2.93228 1.87727 -108.99976 456.84707
|
|
6855.0000 -111.56176 -109.56369 1.99807 1.89464 -108.78000 480.96939
|
|
6860.0000 -112.19276 -109.49559 2.69718 1.84852 -109.36343 437.79053
|
|
6865.0000 -111.33250 -108.33300 2.99949 1.90902 -108.59800 487.74286
|
|
6870.0000 -112.25739 -109.71527 2.54212 1.86369 -109.17155 433.35184
|
|
6875.0000 -111.73115 -108.96998 2.76117 1.85668 -109.26018 446.32731
|
|
6880.0000 -111.18246 -108.62638 2.55609 1.89572 -108.76628 476.64171
|
|
6885.0000 -111.77165 -108.74054 3.03111 1.93956 -108.21163 528.86413
|
|
6890.0000 -111.49195 -109.00865 2.48330 1.87014 -109.08999 444.90247
|
|
6895.0000 -111.77166 -108.97886 2.79280 1.88650 -108.88301 457.71922
|
|
6900.0000 -111.60022 -109.29209 2.30813 1.86638 -109.13751 450.76796
|
|
6905.0000 -110.51727 -107.05650 3.46077 1.93577 -108.25960 506.87869
|
|
6910.0000 -111.00357 -107.48287 3.52071 1.99993 -107.44788 568.64429
|
|
6915.0000 -111.85911 -109.09890 2.76021 1.94262 -108.17292 530.24113
|
|
6920.0000 -112.18733 -109.38871 2.79862 1.87694 -109.00388 459.78643
|
|
6925.0000 -111.93789 -109.09841 2.83948 1.85749 -109.24997 442.60066
|
|
6930.0000 -111.03182 -108.45366 2.57816 1.88517 -108.89982 465.83107
|
|
6935.0000 -111.95238 -109.00774 2.94464 1.88760 -108.86910 470.53643
|
|
6940.0000 -111.51396 -108.63967 2.87430 1.87295 -109.05444 453.59380
|
|
6945.0000 -111.37670 -109.34160 2.03510 1.87219 -109.06400 451.03508
|
|
6950.0000 -111.35446 -109.00133 2.35313 1.86346 -109.17440 440.69037
|
|
6955.0000 -111.57132 -109.01322 2.55810 1.88940 -108.84627 466.79068
|
|
6960.0000 -111.95404 -109.26081 2.69323 1.87972 -108.96877 465.13104
|
|
6965.0000 -111.40340 -108.37461 3.02879 1.89827 -108.73403 482.39560
|
|
6970.0000 -111.55218 -109.18441 2.36777 1.85570 -109.27267 427.52570
|
|
6975.0000 -111.80753 -108.78044 3.02709 1.88481 -108.90437 458.32171
|
|
6980.0000 -111.90198 -108.67466 3.22733 1.87440 -109.03610 448.06232
|
|
6985.0000 -111.10521 -107.88112 3.22409 1.96141 -107.93518 537.90521
|
|
6990.0000 -111.35734 -108.40431 2.95303 1.95021 -108.07688 519.91299
|
|
6995.0000 -111.57146 -108.42852 3.14293 1.92742 -108.36525 488.19248
|
|
7000.0000 -111.02098 -108.52445 2.49653 1.92445 -108.40281 486.79397
|
|
FREEZING PROCESS: loop number 29 T-loop= 443.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 443.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.01735 0.44366 -1.19856
|
|
force_rgl> df(natom) -1.68421 -1.41163 0.32893
|
|
7005.0000 -111.12145 -108.69085 2.43060 1.90257 -108.67962 443.71346
|
|
7010.0000 -110.97428 -108.25650 2.71778 1.93114 -108.31825 471.01694
|
|
7015.0000 -111.81582 -109.38671 2.42911 1.89562 -108.76755 455.44075
|
|
7020.0000 -111.70430 -109.16531 2.53899 1.86714 -109.12794 431.74410
|
|
7025.0000 -111.53196 -109.11062 2.42135 1.87112 -109.07756 439.69795
|
|
7030.0000 -111.33514 -108.66946 2.66569 1.87511 -109.02705 423.91606
|
|
7035.0000 -112.03536 -108.71163 3.32373 1.90635 -108.63185 462.40820
|
|
7040.0000 -112.09057 -109.77877 2.31180 1.85381 -109.29654 430.04833
|
|
7045.0000 -111.54301 -109.02149 2.52152 1.85939 -109.22590 449.66972
|
|
7050.0000 -112.09390 -109.46629 2.62760 1.85962 -109.22304 445.94979
|
|
7055.0000 -112.30585 -109.71455 2.59129 1.83459 -109.53970 418.75731
|
|
7060.0000 -112.58282 -110.22539 2.35743 1.82089 -109.71300 391.05370
|
|
7065.0000 -111.62230 -109.10029 2.52201 1.84789 -109.37140 441.15862
|
|
7070.0000 -112.16586 -109.14359 3.02227 1.84364 -109.42521 444.51870
|
|
7075.0000 -111.84987 -108.88685 2.96302 1.87604 -109.01526 469.52466
|
|
7080.0000 -111.99971 -109.24835 2.75136 1.87399 -109.04129 457.46851
|
|
7085.0000 -112.20584 -109.47057 2.73526 1.85754 -109.24938 423.37003
|
|
7090.0000 -111.37014 -109.18956 2.18058 1.85373 -109.29750 418.77956
|
|
7095.0000 -110.98765 -108.17420 2.81345 1.92322 -108.41841 484.64384
|
|
7100.0000 -111.89561 -109.00991 2.88571 1.92434 -108.40427 467.98904
|
|
7105.0000 -111.53331 -108.86124 2.67207 1.88556 -108.89491 444.37781
|
|
7110.0000 -111.93840 -109.02295 2.91545 1.87656 -109.00875 438.52279
|
|
7115.0000 -112.38553 -109.67162 2.71391 1.84257 -109.43875 412.80386
|
|
7120.0000 -111.30734 -109.02873 2.27861 1.83480 -109.53702 388.63839
|
|
7125.0000 -111.60840 -109.37149 2.23691 1.87524 -109.02541 441.58234
|
|
7130.0000 -111.08339 -108.55990 2.52349 1.88292 -108.92824 450.46078
|
|
7135.0000 -111.70725 -109.21048 2.49677 1.88177 -108.94281 450.51288
|
|
7140.0000 -111.32468 -108.82389 2.50080 1.87403 -109.04072 445.68792
|
|
7145.0000 -111.97773 -109.32714 2.65060 1.87124 -109.07609 446.20845
|
|
7150.0000 -111.73305 -109.43134 2.30171 1.83228 -109.56892 403.62113
|
|
7155.0000 -111.38637 -108.71798 2.66840 1.86230 -109.18913 422.96166
|
|
7160.0000 -111.57723 -109.01522 2.56202 1.90949 -108.59208 472.71683
|
|
7165.0000 -111.65978 -108.62887 3.03092 1.89095 -108.82663 454.67341
|
|
7170.0000 -111.98156 -109.42168 2.55987 1.87863 -108.98248 428.01251
|
|
7175.0000 -111.22575 -108.72032 2.50543 1.84890 -109.35863 403.42820
|
|
7180.0000 -111.72794 -109.72619 2.00176 1.84663 -109.38734 392.28276
|
|
7185.0000 -111.65642 -109.05338 2.60304 1.84409 -109.41946 400.80540
|
|
7190.0000 -111.67428 -109.26039 2.41389 1.88479 -108.90456 436.35287
|
|
7195.0000 -112.15175 -109.66180 2.48995 1.84368 -109.42468 418.81795
|
|
7200.0000 -111.79103 -108.63221 3.15882 1.86656 -109.13518 444.41290
|
|
7205.0000 -111.71446 -108.47926 3.23520 1.89148 -108.81993 460.37604
|
|
7210.0000 -112.04602 -109.69542 2.35060 1.87429 -109.03738 444.11985
|
|
7215.0000 -111.35193 -109.39970 1.95222 1.86478 -109.15780 421.45423
|
|
7220.0000 -112.04828 -109.42061 2.62767 1.85966 -109.22254 421.39122
|
|
7225.0000 -112.23769 -109.82422 2.41347 1.81550 -109.78127 378.66920
|
|
7230.0000 -111.91604 -109.74215 2.17389 1.82183 -109.70113 381.87102
|
|
7235.0000 -111.84779 -109.48247 2.36532 1.81089 -109.83951 370.54883
|
|
7240.0000 -111.53766 -109.31635 2.22131 1.85064 -109.33669 390.20382
|
|
7245.0000 -111.49998 -109.38424 2.11575 1.84634 -109.39104 405.10846
|
|
7250.0000 -111.97675 -109.69651 2.28024 1.84471 -109.41164 409.81082
|
|
FREEZING PROCESS: loop number 30 T-loop= 418.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 418.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.47303 0.48276 -0.80717
|
|
force_rgl> df(natom) 0.84689 0.36831 -1.79314
|
|
7255.0000 -111.92910 -109.80231 2.12679 1.82303 -109.68602 391.34060
|
|
7260.0000 -111.33364 -108.90162 2.43202 1.86449 -109.16141 434.42553
|
|
7265.0000 -111.76684 -108.98470 2.78214 1.87995 -108.96583 447.38797
|
|
7270.0000 -111.14122 -108.42162 2.71960 1.86783 -109.11918 439.24962
|
|
7275.0000 -111.69834 -108.75531 2.94302 1.89219 -108.81096 454.56276
|
|
7280.0000 -111.81976 -108.84449 2.97527 1.92155 -108.43957 470.20096
|
|
7285.0000 -111.83738 -109.59524 2.24214 1.86087 -109.20718 430.54642
|
|
7290.0000 -111.77805 -109.59839 2.17967 1.82824 -109.61998 395.38564
|
|
7295.0000 -111.31148 -109.16214 2.14933 1.84389 -109.42204 407.29869
|
|
7300.0000 -111.55619 -108.83633 2.71986 1.87406 -109.04037 432.14505
|
|
7305.0000 -111.91102 -109.52103 2.38999 1.86510 -109.15366 436.29557
|
|
7310.0000 -111.68811 -109.25793 2.43017 1.83377 -109.55004 411.55048
|
|
7315.0000 -111.77104 -109.23694 2.53410 1.85726 -109.25294 443.67313
|
|
7320.0000 -111.94066 -109.42437 2.51630 1.84600 -109.39538 430.09406
|
|
7325.0000 -111.57738 -109.61262 1.96476 1.82959 -109.60292 418.57797
|
|
7330.0000 -112.00017 -109.75831 2.24185 1.83221 -109.56981 418.32954
|
|
7335.0000 -111.93698 -109.26517 2.67181 1.83189 -109.57387 414.03397
|
|
7340.0000 -112.14487 -109.83362 2.31125 1.84158 -109.45123 437.29985
|
|
7345.0000 -111.68527 -109.52244 2.16283 1.81766 -109.75383 401.26597
|
|
7350.0000 -111.73487 -109.68820 2.04667 1.86430 -109.16383 447.75567
|
|
7355.0000 -111.91108 -109.45126 2.45982 1.83982 -109.47354 421.21813
|
|
7360.0000 -112.24573 -109.77670 2.46904 1.81791 -109.75078 403.13522
|
|
7365.0000 -111.88531 -109.54628 2.33903 1.82078 -109.71441 404.22234
|
|
7370.0000 -112.21902 -110.17431 2.04471 1.80620 -109.89889 385.72783
|
|
7375.0000 -112.55521 -109.98213 2.57307 1.77865 -110.24741 364.55061
|
|
7380.0000 -111.78461 -109.37510 2.40951 1.84436 -109.41609 426.01095
|
|
7385.0000 -112.20017 -109.83484 2.36533 1.82096 -109.71217 407.80788
|
|
7390.0000 -112.21708 -109.52724 2.68984 1.82628 -109.64487 409.94505
|
|
7395.0000 -111.54986 -109.24073 2.30913 1.82470 -109.66486 402.15898
|
|
7400.0000 -112.27684 -109.76412 2.51272 1.84932 -109.35329 416.99954
|
|
7405.0000 -111.09817 -108.70897 2.38920 1.84870 -109.36119 414.06168
|
|
7410.0000 -111.14834 -108.95155 2.19678 1.92092 -108.44744 483.19283
|
|
7415.0000 -111.81886 -109.26333 2.55552 1.86998 -109.09191 435.91193
|
|
7420.0000 -112.25501 -109.71230 2.54271 1.83560 -109.52688 401.26862
|
|
7425.0000 -112.14989 -109.05071 3.09918 1.85868 -109.23498 426.93907
|
|
7430.0000 -112.09714 -109.59197 2.50517 1.88252 -108.93337 436.84504
|
|
7435.0000 -111.89929 -109.50124 2.39804 1.84038 -109.46645 396.02892
|
|
7440.0000 -112.33287 -109.47552 2.85735 1.82340 -109.68133 390.55441
|
|
7445.0000 -111.67361 -109.50159 2.17202 1.85406 -109.29343 417.92013
|
|
7450.0000 -111.17317 -108.84460 2.32857 1.85013 -109.34308 408.47454
|
|
7455.0000 -111.40129 -108.95282 2.44847 1.88733 -108.87242 447.57299
|
|
7460.0000 -111.45688 -109.37001 2.08687 1.86896 -109.10489 428.56348
|
|
7465.0000 -111.91109 -109.44356 2.46753 1.85143 -109.32661 406.74487
|
|
7470.0000 -111.55214 -109.64383 1.90831 1.83561 -109.52675 388.36303
|
|
7475.0000 -111.06287 -108.77648 2.28639 1.86938 -109.09957 419.74997
|
|
7480.0000 -110.95856 -108.68103 2.27753 1.89217 -108.81117 421.16151
|
|
7485.0000 -111.39811 -108.87021 2.52790 1.90309 -108.67307 448.07279
|
|
7490.0000 -111.88522 -109.00745 2.87776 1.87719 -109.00076 438.91924
|
|
7495.0000 -111.53070 -109.37546 2.15524 1.88238 -108.93513 424.99605
|
|
7500.0000 -111.80163 -109.42949 2.37214 1.83662 -109.51398 393.22828
|
|
FREEZING PROCESS: loop number 31 T-loop= 393.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 393.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.71809 2.53772 -1.60647
|
|
force_rgl> df(natom) 0.78952 -1.26654 -1.05238
|
|
7505.0000 -111.93358 -109.41934 2.51424 1.81674 -109.76552 384.13636
|
|
7510.0000 -111.58424 -109.68112 1.90311 1.83526 -109.53121 396.02033
|
|
7515.0000 -111.99265 -109.70964 2.28301 1.80639 -109.89646 382.52374
|
|
7520.0000 -112.27042 -109.80428 2.46614 1.80006 -109.97662 381.00543
|
|
7525.0000 -111.89747 -110.00732 1.89015 1.79775 -110.00580 376.13099
|
|
7530.0000 -112.32556 -110.34783 1.97773 1.78986 -110.10567 370.67389
|
|
7535.0000 -112.45538 -110.32359 2.13179 1.78117 -110.21561 364.98838
|
|
7540.0000 -112.07195 -109.98431 2.08764 1.80229 -109.94831 390.34782
|
|
7545.0000 -112.16661 -109.81182 2.35478 1.80585 -109.90335 387.33337
|
|
7550.0000 -111.87032 -109.93082 1.93951 1.81631 -109.77091 406.19847
|
|
7555.0000 -111.78527 -109.80928 1.97599 1.80035 -109.97287 371.21658
|
|
7560.0000 -111.76408 -109.56657 2.19751 1.82967 -109.60192 388.15802
|
|
7565.0000 -112.22055 -110.22777 1.99279 1.81615 -109.77304 397.16804
|
|
7570.0000 -112.13876 -109.66588 2.47288 1.80284 -109.94136 384.15798
|
|
7575.0000 -112.05541 -109.62687 2.42854 1.82117 -109.70954 410.97175
|
|
7580.0000 -112.00999 -109.57731 2.43268 1.83126 -109.58183 409.77951
|
|
7585.0000 -111.79821 -109.83862 1.95960 1.79842 -109.99726 384.49216
|
|
7590.0000 -112.13058 -109.66508 2.46549 1.80242 -109.94664 386.98790
|
|
7595.0000 -112.46449 -110.29708 2.16740 1.78964 -110.10840 376.65382
|
|
7600.0000 -112.06928 -109.24901 2.82027 1.79776 -110.00571 386.52457
|
|
7605.0000 -111.93168 -109.57093 2.36075 1.83486 -109.53623 420.45749
|
|
7610.0000 -111.99388 -109.65304 2.34084 1.79939 -109.98503 385.14337
|
|
7615.0000 -112.58530 -110.39846 2.18684 1.79712 -110.01372 377.95731
|
|
7620.0000 -111.76494 -110.07960 1.68534 1.78910 -110.11516 372.82704
|
|
7625.0000 -112.16984 -109.72453 2.44531 1.80818 -109.87379 386.22340
|
|
7630.0000 -112.31537 -109.54278 2.77259 1.83516 -109.53248 414.24759
|
|
7635.0000 -112.11785 -109.70871 2.40914 1.83045 -109.59212 410.04365
|
|
7640.0000 -111.53263 -109.38156 2.15107 1.80855 -109.86913 364.87693
|
|
7645.0000 -111.66725 -109.36307 2.30419 1.85712 -109.25470 448.82756
|
|
7650.0000 -111.78093 -109.53361 2.24732 1.84324 -109.43032 428.01658
|
|
7655.0000 -112.44352 -110.12673 2.31680 1.80973 -109.85416 395.50448
|
|
7660.0000 -111.82211 -110.14268 1.67943 1.79359 -110.05837 374.19039
|
|
7665.0000 -112.14767 -110.25520 1.89247 1.80326 -109.93603 386.09208
|
|
7670.0000 -112.08602 -109.76813 2.31788 1.77875 -110.24622 359.57376
|
|
7675.0000 -112.16887 -110.16402 2.00486 1.81007 -109.84991 401.54903
|
|
7680.0000 -112.01497 -109.89382 2.12114 1.79119 -110.08876 379.65766
|
|
7685.0000 -112.73119 -110.35441 2.37678 1.79527 -110.03722 383.25492
|
|
7690.0000 -112.44614 -110.44944 1.99670 1.76521 -110.41741 344.09166
|
|
7695.0000 -111.91848 -109.82433 2.09415 1.80407 -109.92582 386.61960
|
|
7700.0000 -112.09098 -109.80045 2.29053 1.80893 -109.86438 391.78485
|
|
7705.0000 -112.03591 -109.69517 2.34074 1.81434 -109.79589 394.82110
|
|
7710.0000 -112.26323 -109.87182 2.39140 1.82667 -109.63988 421.08758
|
|
7715.0000 -112.59743 -110.10696 2.49047 1.80147 -109.95873 384.34594
|
|
7720.0000 -112.00154 -109.72052 2.28101 1.81117 -109.83604 392.27871
|
|
7725.0000 -112.25293 -109.52087 2.73206 1.85104 -109.33163 434.11362
|
|
7730.0000 -111.99504 -109.61750 2.37754 1.82427 -109.67025 413.51364
|
|
7735.0000 -112.14767 -109.88012 2.26755 1.81785 -109.75154 402.90752
|
|
7740.0000 -111.88744 -109.47555 2.41189 1.80466 -109.91835 374.18666
|
|
7745.0000 -112.16532 -109.64659 2.51873 1.85386 -109.29593 443.53142
|
|
7750.0000 -111.98034 -109.50292 2.47742 1.85695 -109.25678 432.57423
|
|
FREEZING PROCESS: loop number 32 T-loop= 368.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 368.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.63939 0.06596 -1.16687
|
|
force_rgl> df(natom) 1.53456 -0.95879 0.33791
|
|
7755.0000 -111.57369 -109.09870 2.47499 1.86227 -109.18948 445.92042
|
|
7760.0000 -111.84203 -109.68679 2.15523 1.83875 -109.48711 419.66247
|
|
7765.0000 -112.51511 -110.43192 2.08319 1.79447 -110.04734 378.95631
|
|
7770.0000 -111.87808 -109.83376 2.04432 1.78931 -110.11257 372.10803
|
|
7775.0000 -112.26695 -109.78423 2.48272 1.84089 -109.46002 424.10143
|
|
7780.0000 -111.94272 -109.37600 2.56673 1.82047 -109.71831 402.35059
|
|
7785.0000 -112.29174 -110.24128 2.05046 1.81589 -109.77627 395.45535
|
|
7790.0000 -112.01823 -109.66732 2.35091 1.79322 -110.06315 378.99055
|
|
7795.0000 -112.29240 -110.24918 2.04322 1.77550 -110.28727 356.52126
|
|
7800.0000 -112.50424 -110.59959 1.90465 1.76022 -110.48065 340.02331
|
|
7805.0000 -112.52077 -110.44483 2.07594 1.75815 -110.50676 340.87971
|
|
7810.0000 -112.30958 -110.15417 2.15541 1.78210 -110.20373 361.83936
|
|
7815.0000 -112.12797 -109.72151 2.40646 1.81388 -109.80174 396.93043
|
|
7820.0000 -112.27879 -110.00661 2.27217 1.79968 -109.98133 387.77667
|
|
7825.0000 -111.67104 -109.92368 1.74737 1.82151 -109.70519 400.30230
|
|
7830.0000 -111.57705 -109.89481 1.68224 1.80384 -109.92874 383.62695
|
|
7835.0000 -112.36930 -110.33742 2.03188 1.79829 -109.99892 376.92303
|
|
7840.0000 -112.28749 -110.14197 2.14552 1.76588 -110.40895 353.26027
|
|
7845.0000 -112.33773 -110.03790 2.29984 1.78578 -110.15726 365.57017
|
|
7850.0000 -112.56429 -110.32016 2.24413 1.79960 -109.98233 384.78796
|
|
7855.0000 -112.27653 -110.01328 2.26325 1.78802 -110.12887 375.48264
|
|
7860.0000 -112.37753 -110.17374 2.20379 1.80786 -109.87788 391.89578
|
|
7865.0000 -111.62049 -110.14522 1.47527 1.78031 -110.22640 363.39504
|
|
7870.0000 -111.88756 -109.45267 2.43488 1.80560 -109.90648 392.02028
|
|
7875.0000 -111.93585 -109.71522 2.22062 1.81079 -109.84085 390.53765
|
|
7880.0000 -112.31894 -110.23639 2.08255 1.80191 -109.95311 367.80308
|
|
7885.0000 -111.81329 -109.94438 1.86892 1.76893 -110.37036 351.54486
|
|
7890.0000 -112.49455 -110.16678 2.32777 1.79837 -109.99799 377.47669
|
|
7895.0000 -112.79666 -110.79809 1.99856 1.78518 -110.16486 374.02429
|
|
7900.0000 -112.34798 -110.20257 2.14541 1.78402 -110.17944 364.80721
|
|
7905.0000 -112.36578 -109.77185 2.59394 1.78574 -110.15773 371.22288
|
|
7910.0000 -112.27135 -110.22076 2.05059 1.79992 -109.97834 380.62192
|
|
7915.0000 -112.46725 -109.76291 2.70434 1.78765 -110.13356 373.45541
|
|
7920.0000 -112.48054 -110.31430 2.16624 1.79686 -110.01708 374.44536
|
|
7925.0000 -112.79086 -110.65614 2.13471 1.75975 -110.48654 342.72981
|
|
7930.0000 -112.69081 -110.68944 2.00138 1.75606 -110.53323 343.62808
|
|
7935.0000 -111.94170 -110.12290 1.81880 1.76766 -110.38646 353.60829
|
|
7940.0000 -112.44922 -110.01501 2.43421 1.79937 -109.98532 371.32719
|
|
7945.0000 -112.06142 -109.64986 2.41156 1.82531 -109.65707 403.00640
|
|
7950.0000 -112.33826 -109.71142 2.62684 1.85134 -109.32776 429.07720
|
|
7955.0000 -112.05726 -109.92576 2.13151 1.80813 -109.87443 385.38093
|
|
7960.0000 -111.89726 -109.56328 2.33397 1.82094 -109.71240 396.51430
|
|
7965.0000 -111.97914 -110.34256 1.63659 1.79637 -110.02318 377.95815
|
|
7970.0000 -112.54180 -110.43232 2.10948 1.75276 -110.57503 343.26270
|
|
7975.0000 -112.30753 -109.63273 2.67479 1.80614 -109.89965 395.18505
|
|
7980.0000 -112.26844 -110.39523 1.87321 1.80982 -109.85307 391.76050
|
|
7985.0000 -112.20844 -109.63416 2.57427 1.78347 -110.18639 368.44852
|
|
7990.0000 -111.89687 -109.55760 2.33927 1.83912 -109.48242 426.00757
|
|
7995.0000 -112.41617 -110.22086 2.19531 1.81594 -109.77565 389.67456
|
|
8000.0000 -112.33563 -110.15339 2.18225 1.79571 -110.03155 367.00411
|
|
FREEZING PROCESS: loop number 33 T-loop= 343.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 343.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.00509 -4.96344 0.10261
|
|
force_rgl> df(natom) -0.83670 -0.56858 -1.71310
|
|
8005.0000 -113.04028 -110.71100 2.32928 1.76605 -110.40677 355.00967
|
|
8010.0000 -112.79619 -110.62960 2.16659 1.74170 -110.71491 323.77153
|
|
8015.0000 -112.27442 -110.00905 2.26537 1.76860 -110.37459 346.72373
|
|
8020.0000 -112.00277 -110.08117 1.92160 1.78639 -110.14948 373.17843
|
|
8025.0000 -112.37491 -110.17254 2.20236 1.78763 -110.13384 373.25257
|
|
8030.0000 -112.47062 -110.48757 1.98305 1.75219 -110.58222 341.04258
|
|
8035.0000 -112.59579 -110.63569 1.96011 1.74776 -110.63822 334.60504
|
|
8040.0000 -112.68940 -110.80668 1.88272 1.73923 -110.74613 323.60036
|
|
8045.0000 -112.47481 -110.51934 1.95547 1.75299 -110.57212 338.54183
|
|
8050.0000 -112.02932 -110.15056 1.87876 1.77443 -110.30086 361.91434
|
|
8055.0000 -112.64112 -110.58807 2.05305 1.78010 -110.22907 361.77340
|
|
8060.0000 -112.69603 -110.90492 1.79112 1.74948 -110.61646 334.66581
|
|
8065.0000 -112.73685 -110.75592 1.98093 1.72987 -110.86462 315.40941
|
|
8070.0000 -112.10623 -110.08160 2.02462 1.77602 -110.28073 360.99602
|
|
8075.0000 -112.72851 -110.38434 2.34417 1.78312 -110.19081 368.63274
|
|
8080.0000 -112.63820 -110.63781 2.00039 1.78433 -110.17553 362.24322
|
|
8085.0000 -111.97661 -110.21972 1.75690 1.77482 -110.29588 358.17432
|
|
8090.0000 -112.74580 -110.43967 2.30614 1.76116 -110.46870 345.49232
|
|
8095.0000 -112.78281 -110.76580 2.01701 1.72319 -110.94902 309.33335
|
|
8100.0000 -112.54294 -110.39992 2.14302 1.74965 -110.61435 333.91343
|
|
8105.0000 -112.95427 -110.99775 1.95652 1.73428 -110.80873 321.18481
|
|
8110.0000 -112.67623 -110.39496 2.28127 1.74877 -110.62543 338.53451
|
|
8115.0000 -112.64262 -110.04759 2.59502 1.75999 -110.48353 350.68880
|
|
8120.0000 -112.18301 -110.11582 2.06720 1.77534 -110.28929 359.98865
|
|
8125.0000 -112.78817 -110.89183 1.89633 1.77058 -110.34946 370.61557
|
|
8130.0000 -112.81852 -111.29847 1.52004 1.71782 -111.01707 305.67027
|
|
8135.0000 -112.77714 -110.85326 1.92387 1.70976 -111.11895 293.84559
|
|
8140.0000 -112.84314 -110.76274 2.08040 1.73498 -110.79993 325.32306
|
|
8145.0000 -112.58378 -110.76839 1.81539 1.75683 -110.52348 346.65766
|
|
8150.0000 -112.61844 -110.84126 1.77717 1.72261 -110.95638 311.43385
|
|
8155.0000 -112.46158 -110.53084 1.93075 1.74555 -110.66623 329.87218
|
|
8160.0000 -112.51407 -110.44295 2.07112 1.76153 -110.46400 350.07615
|
|
8165.0000 -112.05020 -109.70717 2.34302 1.79694 -110.01599 384.88982
|
|
8170.0000 -112.98338 -110.63146 2.35192 1.77641 -110.27583 360.37549
|
|
8175.0000 -112.63703 -110.93380 1.70323 1.73706 -110.77367 320.64398
|
|
8180.0000 -112.16783 -110.30360 1.86422 1.77103 -110.34389 355.34683
|
|
8185.0000 -112.34489 -110.69429 1.65060 1.76402 -110.43257 346.44695
|
|
8190.0000 -112.47244 -110.40286 2.06958 1.74124 -110.72067 325.42052
|
|
8195.0000 -111.60953 -109.64754 1.96200 1.80436 -109.92214 388.95066
|
|
8200.0000 -112.06478 -110.14938 1.91540 1.82333 -109.68218 410.70589
|
|
8205.0000 -112.78501 -110.83347 1.95154 1.75622 -110.53123 340.00154
|
|
8210.0000 -112.75901 -111.13421 1.62481 1.72587 -110.91512 315.57713
|
|
8215.0000 -112.52944 -110.40014 2.12930 1.72089 -110.97824 305.12099
|
|
8220.0000 -112.68588 -110.59058 2.09529 1.74610 -110.65922 325.79486
|
|
8225.0000 -112.81816 -111.21948 1.59868 1.71813 -111.01309 300.71269
|
|
8230.0000 -111.99557 -110.40698 1.58860 1.74104 -110.72327 324.18874
|
|
8235.0000 -112.19356 -110.10853 2.08503 1.77653 -110.27422 359.58445
|
|
8240.0000 -112.08704 -110.27074 1.81630 1.77258 -110.32418 348.66304
|
|
8245.0000 -112.23109 -110.15546 2.07563 1.76955 -110.36259 344.47692
|
|
8250.0000 -112.34758 -110.49944 1.84814 1.77792 -110.25671 354.24926
|
|
FREEZING PROCESS: loop number 34 T-loop= 318.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 318.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.67563 1.09147 -1.91524
|
|
force_rgl> df(natom) 3.27673 2.11909 1.53821
|
|
8255.0000 -112.93186 -110.87172 2.06014 1.74805 -110.63453 328.71726
|
|
8260.0000 -112.64363 -110.73376 1.90988 1.73955 -110.74211 326.35887
|
|
8265.0000 -112.61446 -110.77877 1.83569 1.74511 -110.67171 323.04782
|
|
8270.0000 -112.20029 -110.62447 1.57581 1.74933 -110.61842 335.27542
|
|
8275.0000 -112.76898 -111.09300 1.67598 1.73651 -110.78062 319.52563
|
|
8280.0000 -112.50404 -110.82987 1.67418 1.70956 -111.12148 290.77274
|
|
8285.0000 -112.52043 -110.81117 1.70926 1.73462 -110.80447 316.23943
|
|
8290.0000 -112.47189 -110.28726 2.18463 1.72748 -110.89487 310.99147
|
|
8295.0000 -112.65414 -110.83954 1.81460 1.75044 -110.60438 331.57765
|
|
8300.0000 -112.87820 -111.06492 1.81328 1.71542 -111.04738 296.87421
|
|
8305.0000 -112.41668 -110.81147 1.60521 1.71316 -111.07599 296.42175
|
|
8310.0000 -113.26362 -111.26385 1.99978 1.73466 -110.80395 319.89766
|
|
8315.0000 -112.34602 -110.20825 2.13776 1.72712 -110.89935 315.59549
|
|
8320.0000 -112.29944 -110.19134 2.10810 1.77522 -110.29081 359.95825
|
|
8325.0000 -112.85033 -110.94640 1.90393 1.75535 -110.54224 339.51058
|
|
8330.0000 -112.48964 -110.72428 1.76536 1.74095 -110.72440 323.60302
|
|
8335.0000 -112.29841 -110.03711 2.26130 1.78084 -110.21971 342.56887
|
|
8340.0000 -112.20721 -110.69603 1.51118 1.78455 -110.17279 370.59628
|
|
8345.0000 -113.18622 -111.19192 1.99430 1.72605 -110.91292 312.25033
|
|
8350.0000 -112.40701 -110.03844 2.36857 1.75526 -110.54340 337.54864
|
|
8355.0000 -112.40936 -110.35715 2.05221 1.77429 -110.30258 360.26514
|
|
8360.0000 -112.65813 -110.37910 2.27902 1.77044 -110.35125 359.54758
|
|
8365.0000 -112.40903 -110.26009 2.14894 1.77508 -110.29257 360.16842
|
|
8370.0000 -112.37856 -110.59379 1.78477 1.76472 -110.42361 346.52333
|
|
8375.0000 -112.46188 -110.88331 1.57857 1.74241 -110.70593 321.84473
|
|
8380.0000 -112.69185 -111.00892 1.68293 1.71947 -110.99614 310.01326
|
|
8385.0000 -112.45267 -110.78248 1.67019 1.72551 -110.91975 306.43799
|
|
8390.0000 -112.52041 -110.56406 1.95635 1.74143 -110.71832 334.59899
|
|
8395.0000 -112.74788 -110.47342 2.27445 1.76416 -110.43075 352.59038
|
|
8400.0000 -112.55331 -110.66824 1.88508 1.74929 -110.61891 345.50351
|
|
8405.0000 -112.72729 -111.11313 1.61416 1.71845 -111.00904 306.96594
|
|
8410.0000 -112.47476 -110.63276 1.84200 1.72118 -110.97446 300.96270
|
|
8415.0000 -112.57333 -110.64704 1.92629 1.74018 -110.73413 325.01380
|
|
8420.0000 -112.81176 -110.73124 2.08052 1.75266 -110.57626 338.93203
|
|
8425.0000 -112.35416 -110.62655 1.72761 1.75966 -110.48772 343.64280
|
|
8430.0000 -112.71937 -110.66817 2.05119 1.75655 -110.52698 341.63170
|
|
8435.0000 -112.64029 -110.78608 1.85422 1.71721 -111.02476 298.59772
|
|
8440.0000 -112.84327 -110.97748 1.86578 1.73807 -110.76086 328.19167
|
|
8445.0000 -112.55776 -110.78361 1.77415 1.71694 -111.02818 308.43218
|
|
8450.0000 -112.17493 -110.24117 1.93376 1.76129 -110.46709 349.87317
|
|
8455.0000 -112.50430 -110.91188 1.59242 1.76323 -110.44253 346.03606
|
|
8460.0000 -112.28193 -110.28518 1.99675 1.73105 -110.84968 311.65685
|
|
8465.0000 -112.25649 -110.38171 1.87478 1.76550 -110.41384 350.42713
|
|
8470.0000 -111.87933 -109.84938 2.02995 1.77237 -110.32684 362.34334
|
|
8475.0000 -112.62494 -110.49433 2.13061 1.78879 -110.11917 365.65333
|
|
8480.0000 -112.47869 -110.37830 2.10039 1.77153 -110.33749 359.13160
|
|
8485.0000 -112.83001 -111.12314 1.70686 1.74115 -110.72181 329.65236
|
|
8490.0000 -112.49965 -110.33697 2.16269 1.76487 -110.42181 351.66138
|
|
8495.0000 -112.45168 -110.03953 2.41216 1.77832 -110.25162 365.53018
|
|
8500.0000 -112.59517 -111.03479 1.56039 1.74930 -110.61880 320.45172
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 8 [min], 57.4413685 [s].
|
|
main_MD> Deallocating global variables
|