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_70.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 = 70 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: 70 7000
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main_MD> Size of nv and nvoiz: 70 7000
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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 = 70
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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> 6.2710643293286031E-002 -6.2678868913078084E-002 -0.12214158632829566 initial drift of cluster / NP1 for coalescence
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init> 0.34659967075564690 0.34978962388263590 0.31973141734246052 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6771523130501361E-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) 3.68627 -0.38483 -3.96004
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force_rgl> df(natom) -1.57988 8.73089 0.22574
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preparo> THERMALIZATION PROCESS AT 1173.3449411599920
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -158.66734619423931 7.2292286160207437 -165.89657481026006 6.0000261311375831E-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= 1148.0000000000000
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main_MD> interactions number 1 at Temperature= 1148.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.70170 -3.30834 -2.33466
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force_rgl> df(natom) -2.47666 -2.98532 -2.65364
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5.0000 -165.10441 -153.96859 11.13582 2.92993 -156.73523 1052.78836
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10.0000 -165.59749 -157.37884 8.21865 3.00169 -155.51630 1114.74476
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15.0000 -165.23266 -155.09405 10.13860 2.92523 -156.81495 1064.41512
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20.0000 -165.84584 -155.05295 10.79289 3.04498 -154.78109 1158.79207
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25.0000 -167.12714 -156.67527 10.45187 2.95597 -156.29283 1081.08280
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30.0000 -164.44921 -155.61799 8.83122 3.04705 -154.74594 1137.08835
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35.0000 -164.67278 -153.16434 11.50843 3.05655 -154.58460 1147.63218
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40.0000 -165.48460 -156.07779 9.40681 3.08791 -154.05181 1175.87697
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45.0000 -165.97317 -155.99620 9.97696 3.00039 -155.53846 1110.46097
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50.0000 -165.80676 -155.18704 10.61973 3.01632 -155.26783 1151.88618
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55.0000 -165.85790 -155.90243 9.95547 2.94518 -156.47611 1090.53303
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60.0000 -164.57845 -153.58160 10.99685 3.08033 -154.18070 1181.02985
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65.0000 -163.17689 -154.37924 8.79766 3.11002 -153.67641 1181.13184
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70.0000 -165.10323 -155.49665 9.60659 2.98783 -155.75180 1055.79398
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75.0000 -165.02790 -153.53278 11.49512 3.06118 -154.50581 1163.59379
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80.0000 -164.99649 -154.95877 10.03772 3.06222 -154.48819 1172.82131
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85.0000 -163.91539 -152.78294 11.13245 3.11202 -153.64232 1211.15073
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90.0000 -163.61300 -154.41970 9.19329 3.12960 -153.34370 1154.21973
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95.0000 -167.04267 -157.38471 9.65796 2.99536 -155.62375 1102.73610
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100.0000 -166.34206 -155.50428 10.83778 2.95035 -156.38833 1078.23605
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105.0000 -166.17880 -156.06642 10.11238 2.92515 -156.81634 1059.93527
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110.0000 -166.00842 -156.05739 9.95103 2.88050 -157.57479 1043.11256
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115.0000 -165.08988 -152.53348 12.55640 3.06682 -154.41000 1160.23411
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120.0000 -165.27442 -154.74947 10.52495 3.08505 -154.10038 1197.07512
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125.0000 -166.61347 -156.77809 9.83539 2.98603 -155.78224 1114.86488
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130.0000 -163.85570 -153.36264 10.49306 3.05980 -154.52939 1165.35466
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135.0000 -165.00227 -153.32667 11.67560 3.17783 -152.52458 1245.62004
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140.0000 -163.49167 -153.44282 10.04884 3.17129 -152.63569 1213.76181
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145.0000 -165.35736 -155.46944 9.88792 3.05733 -154.57134 1140.21365
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150.0000 -164.88347 -155.19685 9.68662 3.08816 -154.04764 1174.10152
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155.0000 -164.52594 -154.06651 10.45943 3.09208 -153.98104 1178.67594
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160.0000 -164.16773 -153.59569 10.57204 3.06765 -154.39593 1167.42512
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165.0000 -165.73224 -154.00442 11.72781 3.10587 -153.74676 1188.62076
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170.0000 -165.54665 -153.12647 12.42018 3.09425 -153.94419 1212.00024
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175.0000 -165.55111 -155.32300 10.22811 3.08752 -154.05842 1207.89532
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180.0000 -166.26070 -155.81099 10.44971 2.96434 -156.15069 1131.45650
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185.0000 -166.34150 -154.61439 11.72710 3.03393 -154.96879 1133.81745
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190.0000 -164.41195 -154.45268 9.95926 3.12708 -153.38658 1224.44897
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195.0000 -164.60397 -154.50539 10.09857 3.02394 -155.13833 1122.13715
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200.0000 -166.74046 -156.88128 9.85918 2.98051 -155.87609 1106.58269
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205.0000 -164.21682 -152.02626 12.19056 3.09664 -153.90356 1186.49432
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210.0000 -165.88873 -155.51338 10.37534 3.07668 -154.24255 1173.85378
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215.0000 -164.24342 -154.67345 9.56997 3.06447 -154.44997 1181.40913
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220.0000 -163.76012 -153.46401 10.29611 3.07366 -154.29394 1151.28470
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225.0000 -163.01093 -151.02233 11.98861 3.17413 -152.58747 1238.08468
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230.0000 -162.45019 -152.26389 10.18630 3.20958 -151.98534 1299.34990
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235.0000 -163.16443 -150.51471 12.64973 3.18982 -152.32095 1246.57462
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240.0000 -165.94909 -155.64087 10.30823 3.14896 -153.01489 1201.42273
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245.0000 -166.76374 -158.06800 8.69573 2.93448 -156.65781 1081.69385
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250.0000 -165.41346 -155.43073 9.98273 2.95726 -156.27095 1077.31007
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FREEZING PROCESS: loop number 2 T-loop= 1123.0000000000000
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main_MD> interactions number 2 at Temperature= 1123.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.52223 -2.00897 0.15634
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force_rgl> df(natom) -0.41330 -1.05262 -0.75624
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255.0000 -165.32128 -155.97140 9.34988 2.98355 -155.82440 1080.98229
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260.0000 -163.21908 -153.63588 9.58319 3.07843 -154.21282 1164.78993
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265.0000 -164.57644 -154.95905 9.61739 3.02315 -155.15174 1139.37854
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270.0000 -162.74504 -151.86313 10.88190 3.09126 -153.99490 1173.15277
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275.0000 -165.75508 -154.40015 11.35493 3.06248 -154.48379 1123.69351
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280.0000 -166.40371 -154.78676 11.61695 3.05627 -154.58934 1150.99967
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285.0000 -164.16174 -154.08260 10.07913 3.05778 -154.56371 1175.53276
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290.0000 -164.26955 -152.34943 11.92012 3.09484 -153.93415 1197.39301
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295.0000 -163.88342 -153.03172 10.85170 3.21137 -151.95486 1242.28421
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300.0000 -164.24898 -153.09605 11.15293 3.09293 -153.96663 1192.44653
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305.0000 -166.58921 -156.56317 10.02604 2.98032 -155.87925 1091.80934
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310.0000 -165.68858 -155.26333 10.42525 2.98791 -155.75029 1122.22462
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315.0000 -164.15630 -154.61027 9.54603 3.05983 -154.52873 1185.46045
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320.0000 -164.71739 -155.22400 9.49338 3.07607 -154.25304 1145.18473
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325.0000 -166.98155 -155.07068 11.91087 2.96575 -156.12670 1108.43438
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330.0000 -164.93539 -153.36753 11.56786 3.04814 -154.72739 1157.44163
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335.0000 -164.55064 -154.49818 10.05246 3.11625 -153.57043 1225.97449
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340.0000 -163.78938 -153.99013 9.79925 3.09984 -153.84918 1188.56090
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345.0000 -165.56584 -155.49690 10.06894 3.12952 -153.34509 1189.81709
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350.0000 -166.73568 -157.64117 9.09450 2.90381 -157.17876 1056.50184
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355.0000 -167.31824 -155.84726 11.47097 2.90253 -157.20047 1089.81418
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360.0000 -164.82936 -154.66187 10.16749 3.02444 -155.12983 1147.37052
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365.0000 -165.61108 -155.71704 9.89404 2.98261 -155.84031 1104.76484
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370.0000 -165.32297 -154.10869 11.21428 3.00660 -155.43284 1108.20826
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375.0000 -168.36536 -157.46869 10.89667 2.96722 -156.10180 1103.40270
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380.0000 -164.28907 -153.11636 11.17271 3.04490 -154.78243 1138.66014
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385.0000 -165.92965 -154.85191 11.07773 3.09412 -153.94634 1154.18513
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390.0000 -166.43198 -157.78432 8.64766 2.95706 -156.27440 1059.90964
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395.0000 -162.68995 -153.09525 9.59470 2.95942 -156.23423 1071.78407
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400.0000 -166.15610 -155.96680 10.18930 3.07979 -154.18982 1141.82450
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405.0000 -162.69364 -152.29883 10.39482 3.11284 -153.62843 1175.28994
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410.0000 -164.76827 -154.81744 9.95083 3.10389 -153.78041 1175.32921
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415.0000 -167.52811 -156.64768 10.88043 3.01806 -155.23825 1139.74685
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420.0000 -168.56697 -157.43171 11.13526 2.94318 -156.51004 1107.11706
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425.0000 -164.25691 -152.04847 12.20843 3.03382 -154.97052 1167.39057
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430.0000 -164.93242 -154.61890 10.31352 3.11738 -153.55124 1246.32581
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435.0000 -167.77487 -158.21222 9.56265 2.93131 -156.71178 1077.08042
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440.0000 -167.51329 -158.34258 9.17071 2.85077 -158.07968 1015.49690
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445.0000 -164.46303 -155.42764 9.03540 2.98276 -155.83789 1098.16929
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450.0000 -165.77928 -154.52934 11.24994 3.05529 -154.60592 1140.39661
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455.0000 -166.97620 -156.90673 10.06947 2.97456 -155.97717 1110.69086
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460.0000 -164.58830 -154.09011 10.49819 2.93607 -156.63096 1093.48663
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465.0000 -166.72319 -157.09412 9.62907 2.99798 -155.57929 1109.80046
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470.0000 -165.25615 -155.21445 10.04170 2.92029 -156.89893 1054.92112
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475.0000 -165.24636 -154.47529 10.77107 3.01717 -155.25347 1135.67437
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480.0000 -164.95314 -154.77167 10.18147 3.04935 -154.70676 1183.79701
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485.0000 -166.41820 -155.74381 10.67439 2.96893 -156.07276 1081.89420
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490.0000 -166.80465 -157.85803 8.94662 3.02082 -155.19143 1134.97020
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495.0000 -168.09613 -158.36432 9.73181 2.85371 -158.02978 1016.95582
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500.0000 -165.93983 -155.82574 10.11409 2.90217 -157.20672 1051.32510
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FREEZING PROCESS: loop number 3 T-loop= 1098.0000000000000
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main_MD> interactions number 3 at Temperature= 1098.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -7.01438 -2.34642 1.40275
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force_rgl> df(natom) 0.94471 1.37594 1.01020
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505.0000 -166.17527 -155.36393 10.81134 2.97935 -155.89569 1104.11188
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510.0000 -164.92894 -155.02658 9.90236 2.98812 -155.74686 1116.42021
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515.0000 -164.67757 -154.72632 9.95125 3.02497 -155.12083 1128.86843
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520.0000 -164.26857 -154.08154 10.18703 3.07772 -154.22489 1170.53761
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525.0000 -166.74509 -156.51285 10.23224 3.05018 -154.69280 1157.44080
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530.0000 -165.85333 -156.66806 9.18526 2.89305 -157.36156 1048.89721
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535.0000 -165.56011 -154.40916 11.15096 3.01256 -155.33174 1133.62153
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540.0000 -167.60906 -157.07162 10.53744 2.93252 -156.69113 1073.27407
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545.0000 -167.00679 -157.01865 9.98814 2.89180 -157.38285 1005.64631
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550.0000 -165.60369 -155.69703 9.90666 2.95585 -156.29495 1079.02203
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555.0000 -165.63066 -154.62669 11.00397 2.99519 -155.62667 1121.91314
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560.0000 -167.12469 -158.23148 8.89321 2.92455 -156.82650 1030.51869
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565.0000 -163.69175 -154.91308 8.77867 2.95587 -156.29459 1049.45959
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570.0000 -165.58399 -156.01622 9.56776 3.00773 -155.41372 1139.81210
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575.0000 -166.64203 -158.38208 8.25995 2.88523 -157.49446 1017.10974
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580.0000 -167.12903 -158.80396 8.32507 2.85542 -158.00064 1010.63261
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585.0000 -165.86130 -155.65346 10.20784 2.90541 -157.15170 1012.84308
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|
590.0000 -166.82760 -156.91000 9.91759 2.89108 -157.39504 1016.92136
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|
595.0000 -166.83364 -156.23629 10.59735 2.92753 -156.77597 1070.02866
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|
600.0000 -164.92961 -154.62628 10.30334 2.94516 -156.47649 1086.99865
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|
605.0000 -165.82512 -154.20330 11.62182 3.05922 -154.53909 1157.15379
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|
610.0000 -164.71422 -154.95124 9.76298 3.07375 -154.29239 1167.76356
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|
615.0000 -165.42877 -155.32492 10.10386 3.02846 -155.06155 1115.23333
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|
620.0000 -167.14179 -156.99191 10.14988 2.94464 -156.48524 1071.01225
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|
625.0000 -166.36217 -155.47773 10.88444 2.93086 -156.71932 1106.39710
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|
630.0000 -166.31237 -155.33974 10.97264 3.00809 -155.40757 1151.73267
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|
635.0000 -168.15507 -158.98813 9.16694 2.86362 -157.86149 1020.28700
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|
640.0000 -167.44987 -157.94550 9.50437 2.79043 -159.10454 973.21596
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645.0000 -167.14481 -157.92115 9.22366 2.87545 -157.66043 1027.61524
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650.0000 -166.39757 -156.35766 10.03991 2.89763 -157.28378 1083.81443
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|
655.0000 -165.28186 -157.10925 8.17261 2.94247 -156.52216 1077.38504
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|
660.0000 -166.56980 -157.53389 9.03591 2.96668 -156.11090 1109.74851
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|
665.0000 -166.10856 -156.62380 9.48476 2.90363 -157.18186 1054.68953
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|
670.0000 -164.52505 -154.01082 10.51423 3.02091 -155.18984 1110.14233
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|
675.0000 -166.55185 -156.31418 10.23768 2.98098 -155.86810 1083.55567
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|
680.0000 -164.54765 -154.12654 10.42112 3.09064 -154.00545 1165.99842
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|
685.0000 -164.77026 -154.47935 10.29091 3.07088 -154.34114 1139.43765
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|
690.0000 -167.66694 -157.84207 9.82488 3.01037 -155.36887 1098.75903
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|
695.0000 -165.95322 -156.91368 9.03954 2.87500 -157.66817 1008.19077
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|
700.0000 -166.56563 -158.32848 8.23714 2.81050 -158.76372 999.32466
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|
705.0000 -167.61689 -158.93727 8.67963 2.82194 -158.56929 1006.42062
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|
710.0000 -166.79436 -157.66796 9.12640 2.90468 -157.16407 1082.52313
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715.0000 -166.06030 -156.78986 9.27044 2.91420 -157.00238 1075.61923
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|
720.0000 -164.79871 -155.51727 9.28144 3.01487 -155.29251 1123.03212
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|
725.0000 -163.73243 -154.69084 9.04159 3.00093 -155.52915 1096.68589
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|
730.0000 -163.54331 -153.45401 10.08930 3.08489 -154.10310 1147.36612
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|
735.0000 -165.55945 -155.72886 9.83059 3.07514 -154.26877 1143.67334
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740.0000 -166.00638 -154.99249 11.01389 3.04066 -154.85435 1142.50581
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745.0000 -166.12281 -155.55083 10.57198 3.08938 -154.02692 1172.62544
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750.0000 -166.58871 -155.95172 10.63699 2.95734 -156.26968 1095.57640
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FREEZING PROCESS: loop number 4 T-loop= 1073.0000000000000
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main_MD> interactions number 4 at Temperature= 1073.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.11995 -7.42758 2.84865
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force_rgl> df(natom) 4.97442 -4.83858 2.03660
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|
755.0000 -167.36271 -157.42662 9.93609 2.89572 -157.31618 1080.54544
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|
760.0000 -166.81151 -156.32843 10.48309 2.97278 -156.00741 1101.48325
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765.0000 -164.56090 -154.29467 10.26623 2.98328 -155.82896 1105.39349
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770.0000 -165.69352 -156.23231 9.46121 3.02978 -155.03915 1133.91498
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|
775.0000 -164.20135 -155.06493 9.13642 2.97920 -155.89836 1076.70000
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|
780.0000 -166.58584 -157.69259 8.89326 2.94152 -156.53837 1053.28389
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|
785.0000 -165.22780 -157.28002 7.94778 2.89307 -157.36124 1060.66824
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790.0000 -165.96873 -157.70501 8.26372 2.82881 -158.45267 999.55452
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|
795.0000 -166.85834 -157.80982 9.04852 2.85535 -158.00190 1002.07434
|
|
800.0000 -166.70153 -157.69727 9.00426 2.84739 -158.13712 1020.32405
|
|
805.0000 -168.03585 -157.15410 10.88175 2.92619 -156.79864 1089.55650
|
|
810.0000 -165.24891 -155.79972 9.44919 2.94541 -156.47217 1078.49446
|
|
815.0000 -165.93109 -157.28529 8.64580 2.95172 -156.36498 1075.00349
|
|
820.0000 -167.79053 -156.67251 11.11802 2.95168 -156.36574 1064.21985
|
|
825.0000 -167.01120 -157.00992 10.00128 2.91320 -157.01940 1061.45206
|
|
830.0000 -165.09564 -155.35416 9.74148 2.98401 -155.81655 1057.94958
|
|
835.0000 -165.89209 -157.28746 8.60463 2.97441 -155.97964 1078.26571
|
|
840.0000 -164.91224 -156.18194 8.73030 2.91497 -156.98927 1062.67400
|
|
845.0000 -164.33409 -156.42801 7.90608 2.92489 -156.82075 1043.38787
|
|
850.0000 -167.77140 -158.26367 9.50773 2.95141 -156.37035 1053.13712
|
|
855.0000 -166.81589 -157.36929 9.44661 2.85842 -157.94970 972.32390
|
|
860.0000 -167.84261 -157.73436 10.10825 2.87549 -157.65976 1030.57593
|
|
865.0000 -167.95564 -158.96295 8.99269 2.82197 -158.56892 1027.55157
|
|
870.0000 -167.88789 -158.66399 9.22390 2.77429 -159.37865 994.23332
|
|
875.0000 -166.19828 -156.59588 9.60239 2.86478 -157.84180 1036.71185
|
|
880.0000 -166.35097 -156.89681 9.45415 2.93072 -156.72173 1024.91194
|
|
885.0000 -165.54992 -155.40956 10.14036 2.94940 -156.40451 1060.39631
|
|
890.0000 -165.23919 -155.10723 10.13196 2.98033 -155.87920 1088.92890
|
|
895.0000 -167.43258 -157.07898 10.35359 2.95004 -156.39359 1100.54238
|
|
900.0000 -166.68549 -156.22631 10.45918 2.94338 -156.50665 1077.99037
|
|
905.0000 -166.05196 -157.39025 8.66170 2.96079 -156.21108 1088.16652
|
|
910.0000 -166.31098 -156.58891 9.72208 2.99958 -155.55208 1124.69520
|
|
915.0000 -165.05708 -156.78935 8.26773 2.91817 -156.93488 1037.12848
|
|
920.0000 -166.69762 -156.42234 10.27528 2.88753 -157.45533 1037.90325
|
|
925.0000 -166.83513 -157.35669 9.47844 2.95221 -156.35679 1092.25872
|
|
930.0000 -166.61558 -157.54637 9.06920 2.88999 -157.41360 1030.67387
|
|
935.0000 -166.46582 -155.41185 11.05397 2.92469 -156.82411 1080.58653
|
|
940.0000 -164.42390 -155.32163 9.10226 3.00418 -155.47407 1084.78844
|
|
945.0000 -166.92785 -157.82530 9.10255 2.98599 -155.78304 1111.10791
|
|
950.0000 -165.55022 -156.10875 9.44147 2.88006 -157.58226 1016.57776
|
|
955.0000 -165.99489 -155.17381 10.82107 2.95187 -156.36257 1063.21782
|
|
960.0000 -168.78230 -160.72026 8.06205 2.90733 -157.11895 1066.52718
|
|
965.0000 -167.84532 -159.90035 7.94497 2.77455 -159.37423 985.83228
|
|
970.0000 -168.25415 -159.18676 9.06739 2.77221 -159.41405 1001.37445
|
|
975.0000 -166.52248 -157.65901 8.86346 2.84372 -158.19938 1007.98493
|
|
980.0000 -166.75787 -157.60009 9.15778 2.86233 -157.88337 1022.22796
|
|
985.0000 -167.43560 -159.18914 8.24647 2.82300 -158.55129 987.83657
|
|
990.0000 -166.23558 -158.31020 7.92539 2.78395 -159.21465 962.29809
|
|
995.0000 -166.04150 -157.81897 8.22254 2.85829 -157.95192 1014.83936
|
|
1000.0000 -168.86093 -159.66453 9.19640 2.82907 -158.44821 996.60592
|
|
FREEZING PROCESS: loop number 5 T-loop= 1048.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1048.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.00247 -3.82838 5.09501
|
|
force_rgl> df(natom) -0.47534 0.94412 2.97002
|
|
1005.0000 -167.05870 -157.01546 10.04324 2.83918 -158.27656 1000.97843
|
|
1010.0000 -166.09953 -156.10214 9.99739 2.93944 -156.57366 1107.89666
|
|
1015.0000 -167.11692 -158.53795 8.57897 2.87770 -157.62237 1069.68575
|
|
1020.0000 -168.72771 -160.39050 8.33721 2.79710 -158.99135 956.28049
|
|
1025.0000 -169.66685 -160.50631 9.16054 2.69726 -160.68708 905.90410
|
|
1030.0000 -168.63570 -160.26378 8.37192 2.73786 -159.99745 980.84601
|
|
1035.0000 -169.85337 -160.33314 9.52023 2.72860 -160.15475 955.02669
|
|
1040.0000 -167.84109 -158.15391 9.68719 2.77739 -159.32609 992.46176
|
|
1045.0000 -167.82222 -157.84515 9.97707 2.87040 -157.74636 1064.06889
|
|
1050.0000 -168.06570 -158.11628 9.94942 2.85229 -158.05393 1018.90522
|
|
1055.0000 -168.89937 -159.68877 9.21059 2.88345 -157.52458 1070.06220
|
|
1060.0000 -168.27860 -159.73461 8.54399 2.77712 -159.33068 956.59002
|
|
1065.0000 -168.23935 -160.18123 8.05812 2.77303 -159.40019 967.30618
|
|
1070.0000 -168.28600 -158.63003 9.65597 2.80388 -158.87609 991.09992
|
|
1075.0000 -166.48805 -155.65590 10.83215 2.87404 -157.68444 1000.33057
|
|
1080.0000 -167.92423 -157.06799 10.85624 2.91918 -156.91769 1086.70376
|
|
1085.0000 -164.78416 -153.99276 10.79140 2.94808 -156.42683 1069.35876
|
|
1090.0000 -166.45635 -156.91900 9.53735 3.03579 -154.93712 1136.65232
|
|
1095.0000 -165.94153 -156.80061 9.14093 2.92716 -156.78220 1047.33371
|
|
1100.0000 -163.93055 -154.46468 9.46586 2.99214 -155.67844 1073.30833
|
|
1105.0000 -165.78187 -155.99623 9.78565 3.01273 -155.32874 1135.22304
|
|
1110.0000 -166.77001 -156.37662 10.39340 2.96703 -156.10505 1128.03086
|
|
1115.0000 -168.67790 -158.94792 9.72998 2.87170 -157.72425 1014.48712
|
|
1120.0000 -169.46263 -159.85455 9.60808 2.75267 -159.74592 974.77709
|
|
1125.0000 -167.68801 -157.09933 10.58868 2.79027 -159.10726 976.66725
|
|
1130.0000 -166.75144 -155.98151 10.76993 2.97329 -155.99871 1128.59830
|
|
1135.0000 -166.47648 -156.80650 9.66998 2.97612 -155.95060 1102.90306
|
|
1140.0000 -168.31741 -158.12805 10.18935 2.88322 -157.52856 1024.00980
|
|
1145.0000 -166.35689 -157.71135 8.64553 2.85335 -158.03589 1023.99457
|
|
1150.0000 -163.59383 -152.70329 10.89054 3.04146 -154.84089 1121.22970
|
|
1155.0000 -165.30676 -155.74139 9.56537 3.11842 -153.53363 1176.90546
|
|
1160.0000 -166.81561 -157.21042 9.60519 2.94682 -156.44831 1082.34863
|
|
1165.0000 -168.49434 -158.85929 9.63505 2.83773 -158.30111 1006.65037
|
|
1170.0000 -168.73436 -159.24425 9.49011 2.80555 -158.84775 1000.67585
|
|
1175.0000 -167.96683 -159.48787 8.47896 2.75757 -159.66272 983.80692
|
|
1180.0000 -166.15644 -158.07483 8.08161 2.81698 -158.65366 977.49625
|
|
1185.0000 -167.15115 -158.21350 8.93766 2.83156 -158.40591 998.09560
|
|
1190.0000 -167.76621 -157.51772 10.24849 2.82461 -158.52396 1005.62584
|
|
1195.0000 -166.11265 -158.75261 7.36004 2.84307 -158.21053 1014.88972
|
|
1200.0000 -165.87668 -155.99144 9.88524 2.87876 -157.60430 1050.12286
|
|
1205.0000 -166.06968 -156.11672 9.95296 2.96463 -156.14580 1111.75277
|
|
1210.0000 -166.68925 -155.82058 10.86867 2.95231 -156.35508 1111.06075
|
|
1215.0000 -165.92392 -157.64709 8.27683 2.89812 -157.27539 1061.34990
|
|
1220.0000 -166.98008 -157.99362 8.98646 2.89358 -157.35262 1026.52181
|
|
1225.0000 -167.33145 -157.80579 9.52566 2.81547 -158.67921 987.17414
|
|
1230.0000 -168.24226 -159.51273 8.72953 2.85832 -157.95148 1025.26132
|
|
1235.0000 -166.18718 -156.90374 9.28344 2.85498 -158.00823 1031.15139
|
|
1240.0000 -165.17182 -156.74157 8.43025 2.95192 -156.36172 1067.51632
|
|
1245.0000 -165.00577 -153.65004 11.35573 2.99516 -155.62727 1147.02718
|
|
1250.0000 -163.75954 -154.74119 9.01835 3.10762 -153.71707 1176.86761
|
|
FREEZING PROCESS: loop number 6 T-loop= 1023.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1023.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.87877 -0.66238 6.39073
|
|
force_rgl> df(natom) 5.03562 -2.96384 1.38473
|
|
1255.0000 -166.83425 -156.13194 10.70231 3.00115 -155.52557 1100.40509
|
|
1260.0000 -166.12953 -157.47634 8.65320 2.90035 -157.23754 1028.78388
|
|
1265.0000 -167.51369 -158.87552 8.63817 2.78634 -159.17406 998.62519
|
|
1270.0000 -168.59076 -159.37369 9.21707 2.82357 -158.54164 989.73295
|
|
1275.0000 -167.46186 -158.84906 8.61280 2.76280 -159.57382 958.32801
|
|
1280.0000 -167.56752 -158.72504 8.84249 2.77492 -159.36794 1001.14928
|
|
1285.0000 -166.43888 -155.06029 11.37859 2.92973 -156.73860 1077.36371
|
|
1290.0000 -165.84364 -156.23573 9.60791 3.05513 -154.60860 1181.93766
|
|
1295.0000 -166.59934 -156.23764 10.36169 2.98040 -155.87790 1082.53453
|
|
1300.0000 -166.00584 -157.85708 8.14877 2.83447 -158.35649 1003.96511
|
|
1305.0000 -167.51348 -159.43692 8.07656 2.75894 -159.63939 919.33505
|
|
1310.0000 -167.41835 -157.84376 9.57459 2.74133 -159.93845 937.46545
|
|
1315.0000 -167.81015 -158.83706 8.97308 2.89674 -157.29896 1056.12354
|
|
1320.0000 -167.65306 -157.40369 10.24937 2.82422 -158.53060 957.15632
|
|
1325.0000 -168.40893 -157.97046 10.43847 2.88551 -157.48970 1067.25967
|
|
1330.0000 -168.98606 -160.45241 8.53365 2.74104 -159.94341 962.46251
|
|
1335.0000 -169.20879 -159.89541 9.31338 2.73437 -160.05675 935.62475
|
|
1340.0000 -168.24921 -159.61611 8.63310 2.71219 -160.43352 907.22986
|
|
1345.0000 -165.84225 -158.78128 7.06097 2.79978 -158.94579 1004.09141
|
|
1350.0000 -167.91187 -158.53463 9.37724 2.84004 -158.26198 1027.22258
|
|
1355.0000 -166.91777 -157.42063 9.49714 2.82437 -158.52807 1011.75692
|
|
1360.0000 -165.64965 -155.71871 9.93095 2.93327 -156.67837 1055.25216
|
|
1365.0000 -168.53713 -159.87993 8.65720 2.90240 -157.20271 1023.71770
|
|
1370.0000 -168.76847 -160.25306 8.51541 2.76991 -159.45309 972.06135
|
|
1375.0000 -167.28875 -155.32440 11.96435 2.89453 -157.33651 1044.43578
|
|
1380.0000 -165.44129 -157.15672 8.28457 2.95585 -156.29487 1075.88426
|
|
1385.0000 -167.87059 -159.77721 8.09338 2.86955 -157.76065 1064.19759
|
|
1390.0000 -166.44526 -155.98722 10.45804 2.83484 -158.35023 1026.95184
|
|
1395.0000 -165.02167 -156.73566 8.28600 2.94379 -156.49974 1110.94318
|
|
1400.0000 -168.48054 -159.49866 8.98188 2.89073 -157.40090 1027.68761
|
|
1405.0000 -168.38131 -159.14724 9.23406 2.76942 -159.46145 992.02014
|
|
1410.0000 -167.17851 -158.17229 9.00621 2.82532 -158.51195 999.74084
|
|
1415.0000 -165.14218 -156.24910 8.89309 2.91754 -156.94561 1065.03101
|
|
1420.0000 -165.51638 -155.67024 9.84614 2.95969 -156.22974 1087.86954
|
|
1425.0000 -166.11762 -156.43034 9.68728 2.95142 -156.37019 1061.86990
|
|
1430.0000 -167.57602 -157.26409 10.31194 2.95476 -156.31343 1090.86050
|
|
1435.0000 -167.72541 -159.04717 8.67824 2.81156 -158.74561 1019.03417
|
|
1440.0000 -167.33013 -158.93051 8.39962 2.86576 -157.82508 1034.90747
|
|
1445.0000 -167.26465 -157.32519 9.93946 2.87478 -157.67184 1010.87691
|
|
1450.0000 -167.55076 -156.78282 10.76794 2.87615 -157.64854 1051.67272
|
|
1455.0000 -167.90584 -159.48046 8.42538 2.86317 -157.86912 1003.09593
|
|
1460.0000 -166.37635 -156.96952 9.40683 2.80696 -158.82384 957.81269
|
|
1465.0000 -167.78653 -157.93188 9.85465 2.92843 -156.76064 1063.60389
|
|
1470.0000 -164.73358 -154.83966 9.89392 2.94363 -156.50249 1039.43309
|
|
1475.0000 -167.34871 -157.75212 9.59659 2.97518 -155.96654 1113.66775
|
|
1480.0000 -167.51156 -159.41058 8.10098 2.83601 -158.33043 1032.93769
|
|
1485.0000 -168.29891 -158.76136 9.53755 2.77953 -159.28976 952.75285
|
|
1490.0000 -166.75434 -158.14477 8.60957 2.81688 -158.65539 1014.59115
|
|
1495.0000 -167.22806 -158.59330 8.63476 2.87337 -157.69588 1037.36878
|
|
1500.0000 -166.59973 -158.70481 7.89492 2.87568 -157.65666 1017.19246
|
|
FREEZING PROCESS: loop number 7 T-loop= 998.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 998.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.42322 2.34564 -2.26688
|
|
force_rgl> df(natom) -1.89972 -3.53500 0.18723
|
|
1505.0000 -167.67896 -159.46819 8.21077 2.76847 -159.47758 947.09910
|
|
1510.0000 -168.01539 -158.66537 9.35003 2.77419 -159.38035 973.99447
|
|
1515.0000 -167.44261 -158.81085 8.63176 2.86333 -157.86638 1028.66864
|
|
1520.0000 -167.53030 -160.22553 7.30477 2.79222 -159.07408 952.40608
|
|
1525.0000 -168.16693 -160.25809 7.90884 2.72628 -160.19413 932.68489
|
|
1530.0000 -169.52093 -159.88153 9.63940 2.70207 -160.60534 899.86005
|
|
1535.0000 -169.48530 -160.37423 9.11108 2.71568 -160.37424 931.46085
|
|
1540.0000 -166.79405 -158.51213 8.28192 2.82216 -158.56564 972.95719
|
|
1545.0000 -166.97036 -157.76031 9.21005 2.81188 -158.74030 978.48062
|
|
1550.0000 -168.11900 -159.33550 8.78349 2.89058 -157.40352 1063.04368
|
|
1555.0000 -167.22918 -156.98880 10.24039 2.79089 -159.09675 945.30652
|
|
1560.0000 -165.83095 -157.74148 8.08947 2.90735 -157.11868 1056.10171
|
|
1565.0000 -169.21328 -159.60354 9.60974 2.80951 -158.78051 1009.87631
|
|
1570.0000 -166.70798 -156.65053 10.05745 2.80033 -158.93635 999.02742
|
|
1575.0000 -164.72858 -154.84111 9.88747 2.99007 -155.71366 1122.24784
|
|
1580.0000 -167.51616 -158.18004 9.33612 2.95164 -156.36642 1068.68892
|
|
1585.0000 -167.03150 -158.88420 8.14729 2.77872 -159.30343 953.24572
|
|
1590.0000 -169.35934 -160.83572 8.52362 2.74210 -159.92542 959.39903
|
|
1595.0000 -165.91929 -158.60670 7.31259 2.72601 -160.19877 950.50453
|
|
1600.0000 -166.99387 -158.04931 8.94456 2.84696 -158.14445 1036.48121
|
|
1605.0000 -166.99261 -157.29781 9.69480 2.87277 -157.70597 1036.13548
|
|
1610.0000 -165.83033 -158.02849 7.80184 2.90748 -157.11656 1043.69011
|
|
1615.0000 -167.42946 -158.35286 9.07660 2.88417 -157.51242 1032.37667
|
|
1620.0000 -166.89531 -157.29944 9.59587 2.90387 -157.17776 1052.19932
|
|
1625.0000 -166.98449 -156.69285 10.29164 2.86972 -157.75787 1040.71361
|
|
1630.0000 -165.48029 -156.50506 8.97522 2.97906 -155.90069 1082.26844
|
|
1635.0000 -168.00666 -160.08957 7.91708 2.79324 -159.05691 961.08635
|
|
1640.0000 -168.20460 -158.95035 9.25425 2.79772 -158.98082 1001.58634
|
|
1645.0000 -166.13480 -156.17774 9.95707 2.87699 -157.63429 1063.36983
|
|
1650.0000 -167.25760 -158.25421 9.00339 2.93173 -156.70465 1043.95980
|
|
1655.0000 -167.19622 -158.99854 8.19769 2.79364 -159.05008 989.01123
|
|
1660.0000 -167.65529 -158.89708 8.75822 2.80981 -158.77548 968.20308
|
|
1665.0000 -167.70817 -159.56341 8.14476 2.78713 -159.16064 936.35181
|
|
1670.0000 -166.65815 -157.75152 8.90663 2.85610 -157.98908 997.03915
|
|
1675.0000 -165.98497 -157.24649 8.73848 2.93595 -156.63288 1112.77179
|
|
1680.0000 -166.92816 -157.73742 9.19075 2.87134 -157.73034 1043.48399
|
|
1685.0000 -166.04383 -156.39151 9.65232 2.90352 -157.18367 1076.87893
|
|
1690.0000 -167.89847 -159.05483 8.84364 2.83098 -158.41584 1000.01050
|
|
1695.0000 -167.21526 -158.78743 8.42784 2.82929 -158.44452 999.05209
|
|
1700.0000 -168.79783 -158.92324 9.87459 2.79409 -159.04235 1045.43664
|
|
1705.0000 -166.64990 -157.47302 9.17688 2.81121 -158.75160 998.03148
|
|
1710.0000 -165.75905 -158.39285 7.36619 2.90277 -157.19652 1062.29976
|
|
1715.0000 -168.54202 -160.40388 8.13814 2.81693 -158.65443 1007.79866
|
|
1720.0000 -167.45057 -158.89063 8.55994 2.68791 -160.84584 917.76523
|
|
1725.0000 -168.11711 -158.31429 9.80282 2.79897 -158.95953 1013.73469
|
|
1730.0000 -167.09098 -156.68890 10.40208 2.80286 -158.89346 989.73919
|
|
1735.0000 -168.44971 -157.76182 10.68788 2.88556 -157.48880 1052.97685
|
|
1740.0000 -167.27923 -159.98969 7.28954 2.81084 -158.75791 988.58246
|
|
1745.0000 -167.62341 -158.26892 9.35449 2.80475 -158.86141 962.80937
|
|
1750.0000 -166.31674 -157.78266 8.53408 2.84580 -158.16403 1012.22446
|
|
FREEZING PROCESS: loop number 8 T-loop= 973.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 973.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.69674 -1.30841 -1.60964
|
|
force_rgl> df(natom) -0.83208 7.66862 -3.24476
|
|
1755.0000 -167.78776 -158.91403 8.87373 2.85705 -157.97298 1030.15494
|
|
1760.0000 -168.51198 -159.44271 9.06926 2.83798 -158.29685 997.81104
|
|
1765.0000 -168.39669 -160.35291 8.04378 2.70899 -160.48780 919.53098
|
|
1770.0000 -167.64570 -158.93757 8.70813 2.76730 -159.49738 941.34544
|
|
1775.0000 -168.71554 -159.01044 9.70510 2.77828 -159.31100 922.53791
|
|
1780.0000 -167.55334 -158.62806 8.92528 2.73686 -160.01445 934.66677
|
|
1785.0000 -169.91360 -161.24278 8.67082 2.77231 -159.41231 992.30984
|
|
1790.0000 -170.11817 -163.05561 7.06256 2.59570 -162.41200 827.62938
|
|
1795.0000 -169.85672 -162.60922 7.24750 2.57437 -162.77436 847.61650
|
|
1800.0000 -167.68626 -159.43568 8.25057 2.69271 -160.76435 893.84550
|
|
1805.0000 -167.82452 -160.09476 7.72976 2.75505 -159.70554 949.54597
|
|
1810.0000 -169.81445 -161.98111 7.83334 2.66437 -161.24562 891.03603
|
|
1815.0000 -166.83196 -158.19873 8.63322 2.75600 -159.68933 965.07509
|
|
1820.0000 -164.35278 -156.67427 7.67851 2.85604 -157.99016 1001.90961
|
|
1825.0000 -167.41315 -158.46555 8.94760 2.83497 -158.34805 980.23574
|
|
1830.0000 -167.35388 -159.01209 8.34179 2.83996 -158.26325 1006.37747
|
|
1835.0000 -167.05703 -157.33333 9.72371 2.85676 -157.97802 1054.16493
|
|
1840.0000 -168.16382 -159.90098 8.26284 2.78003 -159.28117 943.79683
|
|
1845.0000 -169.32015 -160.55219 8.76797 2.73289 -160.08194 932.75200
|
|
1850.0000 -168.84658 -161.34913 7.49745 2.59422 -162.43722 846.31612
|
|
1855.0000 -167.57041 -160.71240 6.85801 2.66635 -161.21205 896.50051
|
|
1860.0000 -166.81127 -157.77420 9.03708 2.75884 -159.64114 976.31382
|
|
1865.0000 -165.72259 -157.26307 8.45952 2.91142 -157.04961 1080.56262
|
|
1870.0000 -167.42561 -158.00076 9.42485 2.79201 -159.07765 985.27647
|
|
1875.0000 -166.11220 -157.21248 8.89972 2.93144 -156.70948 1067.30791
|
|
1880.0000 -167.94993 -159.20071 8.74922 2.83209 -158.39701 991.18476
|
|
1885.0000 -164.24585 -156.39844 7.84741 2.87619 -157.64788 1068.81177
|
|
1890.0000 -166.82808 -157.38071 9.44738 2.89010 -157.41174 1046.67701
|
|
1895.0000 -164.61529 -156.32408 8.29121 2.91394 -157.00675 1052.37374
|
|
1900.0000 -166.77222 -158.15186 8.62036 2.93923 -156.57726 1079.85138
|
|
1905.0000 -166.98692 -158.03034 8.95659 2.81708 -158.65187 985.26310
|
|
1910.0000 -168.80324 -160.02824 8.77500 2.82275 -158.55553 1027.61313
|
|
1915.0000 -170.09758 -160.34251 9.75507 2.65861 -161.34360 892.15687
|
|
1920.0000 -169.26622 -159.07692 10.18930 2.74002 -159.96079 938.65871
|
|
1925.0000 -170.74316 -160.81543 9.92773 2.71368 -160.40811 927.36999
|
|
1930.0000 -167.47769 -159.42364 8.05404 2.71647 -160.36077 916.21887
|
|
1935.0000 -167.67120 -159.78602 7.88518 2.78489 -159.19859 967.12681
|
|
1940.0000 -166.88397 -158.35515 8.52882 2.79879 -158.96255 956.95246
|
|
1945.0000 -167.36712 -157.98586 9.38126 2.81855 -158.62699 1001.09763
|
|
1950.0000 -167.93766 -158.95646 8.98120 2.85838 -157.95048 1011.70970
|
|
1955.0000 -166.88183 -158.60713 8.27470 2.83555 -158.33816 997.79544
|
|
1960.0000 -167.91434 -158.90180 9.01255 2.79174 -159.08224 985.46370
|
|
1965.0000 -167.50263 -158.15204 9.35059 2.82051 -158.59374 1024.44645
|
|
1970.0000 -168.42079 -160.35726 8.06353 2.72883 -160.15079 950.88187
|
|
1975.0000 -167.35966 -158.01816 9.34150 2.73602 -160.02876 922.28911
|
|
1980.0000 -167.25385 -158.70268 8.55116 2.85096 -158.07655 1005.65597
|
|
1985.0000 -169.54099 -159.61138 9.92961 2.77929 -159.29383 970.83013
|
|
1990.0000 -167.87575 -159.88690 7.98885 2.71337 -160.41339 941.85616
|
|
1995.0000 -169.72147 -161.88425 7.83722 2.64077 -161.64659 859.72045
|
|
2000.0000 -169.20631 -160.83937 8.36694 2.72596 -160.19961 932.13524
|
|
FREEZING PROCESS: loop number 9 T-loop= 948.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 948.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.72141 3.39654 2.12535
|
|
force_rgl> df(natom) 0.75194 1.26867 2.69827
|
|
2005.0000 -169.67879 -161.01604 8.66275 2.65093 -161.47405 868.50024
|
|
2010.0000 -167.92082 -159.60768 8.31314 2.74203 -159.92658 973.63898
|
|
2015.0000 -169.25113 -161.27171 7.97942 2.72517 -160.21309 929.96697
|
|
2020.0000 -168.52091 -160.22169 8.29922 2.71982 -160.30393 943.99567
|
|
2025.0000 -168.25404 -159.16312 9.09092 2.79871 -158.96396 1015.25495
|
|
2030.0000 -167.77320 -157.90510 9.86810 2.82967 -158.43816 1043.97280
|
|
2035.0000 -167.80357 -158.08799 9.71558 2.83706 -158.31264 977.45512
|
|
2040.0000 -168.35306 -159.05404 9.29903 2.82524 -158.51324 972.77466
|
|
2045.0000 -168.72351 -159.97188 8.75163 2.79427 -159.03938 988.12960
|
|
2050.0000 -167.10077 -159.34710 7.75367 2.79221 -159.07428 972.85551
|
|
2055.0000 -169.16824 -159.89908 9.26916 2.79477 -159.03082 982.79323
|
|
2060.0000 -168.42846 -159.02392 9.40454 2.78779 -159.14941 970.78289
|
|
2065.0000 -167.77656 -158.65911 9.11745 2.78059 -159.27163 995.01534
|
|
2070.0000 -167.99832 -159.90803 8.09029 2.79955 -158.94973 977.53444
|
|
2075.0000 -168.14863 -159.44989 8.69874 2.75749 -159.66404 944.26253
|
|
2080.0000 -168.59355 -160.55864 8.03491 2.68998 -160.81071 886.87111
|
|
2085.0000 -167.45840 -158.85258 8.60582 2.77858 -159.30583 940.17806
|
|
2090.0000 -166.09912 -157.47171 8.62741 2.85832 -157.95142 998.37057
|
|
2095.0000 -168.77448 -157.45537 11.31911 2.87408 -157.68377 1034.48445
|
|
2100.0000 -168.13232 -159.08745 9.04488 2.85248 -158.05061 1040.97927
|
|
2105.0000 -169.57388 -161.77048 7.80340 2.71379 -160.40622 926.25043
|
|
2110.0000 -167.10805 -158.83192 8.27613 2.72564 -160.20495 925.30446
|
|
2115.0000 -168.61734 -157.83109 10.78625 2.81903 -158.61883 1013.54079
|
|
2120.0000 -165.56680 -156.93990 8.62690 2.79720 -158.98960 983.14352
|
|
2125.0000 -167.40189 -158.56777 8.83413 2.90064 -157.23261 1052.47290
|
|
2130.0000 -167.78835 -158.94870 8.83964 2.81115 -158.75270 986.68638
|
|
2135.0000 -169.24099 -160.33186 8.90913 2.77845 -159.30808 1003.38509
|
|
2140.0000 -167.92117 -160.48476 7.43641 2.69358 -160.74962 899.66180
|
|
2145.0000 -169.25957 -161.12044 8.13913 2.67369 -161.08732 877.94303
|
|
2150.0000 -168.08535 -159.23706 8.84829 2.72959 -160.13795 928.17835
|
|
2155.0000 -167.00143 -157.56518 9.43625 2.83925 -158.27542 998.42490
|
|
2160.0000 -169.38475 -159.97586 9.40889 2.83450 -158.35596 1032.57540
|
|
2165.0000 -167.22992 -158.41785 8.81207 2.78301 -159.23067 983.10603
|
|
2170.0000 -166.98257 -159.33655 7.64601 2.77391 -159.38510 985.35720
|
|
2175.0000 -167.49940 -157.44600 10.05339 2.75373 -159.72786 934.37329
|
|
2180.0000 -167.32238 -158.19020 9.13217 2.86899 -157.77030 1013.71502
|
|
2185.0000 -168.55718 -161.01460 7.54258 2.75789 -159.65730 896.90526
|
|
2190.0000 -169.71402 -162.06744 7.64659 2.68085 -160.96580 883.35626
|
|
2195.0000 -169.66003 -161.82820 7.83182 2.63045 -161.82184 869.17343
|
|
2200.0000 -167.14022 -157.94063 9.19959 2.77021 -159.44800 946.81670
|
|
2205.0000 -168.14613 -159.31818 8.82795 2.77812 -159.31365 964.10717
|
|
2210.0000 -170.25430 -160.80673 9.44756 2.70604 -160.53787 932.63959
|
|
2215.0000 -168.04465 -158.74970 9.29496 2.75561 -159.69593 958.75342
|
|
2220.0000 -167.91438 -159.17639 8.73799 2.79697 -158.99345 972.27657
|
|
2225.0000 -168.26087 -160.76152 7.49935 2.73197 -160.09757 938.41584
|
|
2230.0000 -169.16791 -159.42427 9.74364 2.75726 -159.66789 961.81659
|
|
2235.0000 -167.11790 -157.37570 9.74220 2.82732 -158.47798 980.99903
|
|
2240.0000 -169.30472 -160.79206 8.51266 2.76591 -159.52101 939.57845
|
|
2245.0000 -168.23039 -160.54857 7.68182 2.74637 -159.85300 940.85294
|
|
2250.0000 -168.04608 -160.98758 7.05850 2.70610 -160.53686 887.56894
|
|
FREEZING PROCESS: loop number 10 T-loop= 923.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 923.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.33340 0.18141 -1.35133
|
|
force_rgl> df(natom) 0.07561 0.65446 -1.89977
|
|
2255.0000 -166.24349 -158.15813 8.08536 2.77041 -159.44469 923.73226
|
|
2260.0000 -168.54556 -159.22381 9.32175 2.80725 -158.81885 973.16603
|
|
2265.0000 -168.82878 -160.21091 8.61787 2.72658 -160.18913 924.65849
|
|
2270.0000 -169.28939 -159.01376 10.27563 2.77324 -159.39662 953.56223
|
|
2275.0000 -166.39584 -159.23161 7.16423 2.81206 -158.73724 965.48507
|
|
2280.0000 -167.92855 -159.37558 8.55296 2.74319 -159.90691 957.76404
|
|
2285.0000 -168.91419 -162.32391 6.59029 2.72187 -160.26908 919.95618
|
|
2290.0000 -169.82362 -161.43923 8.38439 2.66011 -161.31812 883.41322
|
|
2295.0000 -168.67018 -159.67592 8.99426 2.64681 -161.54389 883.12954
|
|
2300.0000 -168.84195 -161.47055 7.37140 2.72290 -160.25153 913.40727
|
|
2305.0000 -169.40242 -161.48215 7.92027 2.66831 -161.17872 877.35034
|
|
2310.0000 -168.76504 -160.68303 8.08202 2.69265 -160.76540 904.02896
|
|
2315.0000 -169.02431 -162.74066 6.28364 2.61075 -162.15651 862.09250
|
|
2320.0000 -171.43664 -162.30183 9.13481 2.51461 -163.78943 782.20229
|
|
2325.0000 -170.75678 -163.07540 7.68137 2.58994 -162.50988 845.44884
|
|
2330.0000 -171.34880 -164.11684 7.23196 2.57850 -162.70416 858.64962
|
|
2335.0000 -168.32249 -161.96111 6.36138 2.57217 -162.81170 843.18411
|
|
2340.0000 -168.04497 -160.02524 8.01973 2.68933 -160.82173 886.75123
|
|
2345.0000 -168.44285 -159.49735 8.94550 2.75548 -159.69812 956.47222
|
|
2350.0000 -169.55852 -161.07534 8.48318 2.67790 -161.01589 901.64337
|
|
2355.0000 -168.31813 -160.56473 7.75339 2.74587 -159.86143 944.22683
|
|
2360.0000 -167.52591 -158.78867 8.73724 2.79183 -159.08077 955.31948
|
|
2365.0000 -168.92567 -160.80630 8.11937 2.77360 -159.39045 954.63106
|
|
2370.0000 -171.47901 -162.36503 9.11398 2.68953 -160.81831 918.32520
|
|
2375.0000 -169.78875 -162.28549 7.50326 2.61907 -162.01508 890.22383
|
|
2380.0000 -169.59705 -161.05275 8.54430 2.64262 -161.61516 903.27329
|
|
2385.0000 -166.97421 -157.64245 9.33177 2.76890 -159.47024 976.88474
|
|
2390.0000 -166.29981 -157.28151 9.01830 2.90324 -157.18852 1030.27680
|
|
2395.0000 -166.26405 -157.19395 9.07011 2.91069 -157.06190 1040.96852
|
|
2400.0000 -167.98150 -159.39886 8.58264 2.81574 -158.67469 1022.97003
|
|
2405.0000 -167.63525 -159.16789 8.46736 2.76113 -159.60230 947.94885
|
|
2410.0000 -168.43517 -159.53808 8.89709 2.77107 -159.43342 935.75457
|
|
2415.0000 -167.09734 -158.37464 8.72270 2.80514 -158.85466 969.61285
|
|
2420.0000 -169.75430 -159.88849 9.86581 2.75122 -159.77061 950.37739
|
|
2425.0000 -168.01374 -159.93786 8.07588 2.76533 -159.53082 971.09286
|
|
2430.0000 -169.15825 -161.56802 7.59023 2.69614 -160.70616 907.25067
|
|
2435.0000 -168.89495 -161.50996 7.38499 2.61046 -162.16139 875.34441
|
|
2440.0000 -170.87869 -161.58415 9.29454 2.64505 -161.57388 884.22180
|
|
2445.0000 -169.17556 -160.93655 8.23901 2.62196 -161.96598 885.11782
|
|
2450.0000 -169.10004 -160.55513 8.54491 2.69146 -160.78562 899.96320
|
|
2455.0000 -168.31114 -158.92856 9.38258 2.72694 -160.18286 925.98762
|
|
2460.0000 -169.10696 -160.46672 8.64024 2.74667 -159.84791 964.80289
|
|
2465.0000 -170.85091 -163.15106 7.69985 2.64536 -161.56860 893.97909
|
|
2470.0000 -170.64875 -163.68588 6.96287 2.52995 -163.52880 795.89402
|
|
2475.0000 -168.94450 -160.39593 8.54857 2.64963 -161.49613 894.13215
|
|
2480.0000 -169.07280 -159.32452 9.74827 2.74037 -159.95489 916.21882
|
|
2485.0000 -168.98642 -159.29158 9.69485 2.81707 -158.65204 996.19533
|
|
2490.0000 -168.63518 -160.08478 8.55040 2.78496 -159.19744 1012.01797
|
|
2495.0000 -167.27925 -159.31214 7.96711 2.71974 -160.30519 933.49101
|
|
2500.0000 -167.28187 -158.55673 8.72514 2.82003 -158.60189 1007.95182
|
|
FREEZING PROCESS: loop number 11 T-loop= 898.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 898.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -10.11903 1.43772 0.78418
|
|
force_rgl> df(natom) -1.26178 -1.84657 0.81594
|
|
2505.0000 -169.01029 -159.70482 9.30547 2.74143 -159.93690 971.31718
|
|
2510.0000 -167.84680 -158.43188 9.41493 2.83789 -158.29848 1006.73573
|
|
2515.0000 -168.09368 -159.21963 8.87405 2.75957 -159.62872 953.83026
|
|
2520.0000 -169.70106 -161.18144 8.51962 2.72970 -160.13613 922.00623
|
|
2525.0000 -167.49220 -159.19369 8.29851 2.71112 -160.45169 938.91262
|
|
2530.0000 -168.63716 -158.99230 9.64486 2.76392 -159.55491 924.23159
|
|
2535.0000 -168.47141 -160.38525 8.08616 2.79061 -159.10152 972.28829
|
|
2540.0000 -169.05500 -160.00190 9.05311 2.72642 -160.19176 914.15132
|
|
2545.0000 -168.78575 -160.14246 8.64329 2.75885 -159.64095 955.91647
|
|
2550.0000 -171.73117 -163.77495 7.95621 2.58701 -162.55973 848.76545
|
|
2555.0000 -169.78402 -162.86271 6.92131 2.52358 -163.63709 794.47950
|
|
2560.0000 -169.90317 -162.27183 7.63135 2.58501 -162.59361 832.10469
|
|
2565.0000 -170.24154 -161.87543 8.36611 2.60789 -162.20494 843.81771
|
|
2570.0000 -171.12464 -162.98662 8.13802 2.67324 -161.09508 930.49788
|
|
2575.0000 -169.30640 -162.11923 7.18716 2.58868 -162.53123 840.86109
|
|
2580.0000 -169.29917 -162.54658 6.75259 2.59972 -162.34377 859.06354
|
|
2585.0000 -169.90010 -161.58532 8.31478 2.60325 -162.28388 867.90520
|
|
2590.0000 -169.77263 -160.42108 9.35155 2.72521 -160.21240 922.05543
|
|
2595.0000 -169.94370 -160.40024 9.54345 2.69231 -160.77109 913.87946
|
|
2600.0000 -169.50776 -161.34092 8.16684 2.68436 -160.90610 919.53580
|
|
2605.0000 -169.04345 -161.18986 7.85359 2.65819 -161.35075 903.23911
|
|
2610.0000 -170.44222 -162.66672 7.77550 2.56376 -162.95448 836.41751
|
|
2615.0000 -168.53875 -162.25695 6.28180 2.57506 -162.76270 829.11935
|
|
2620.0000 -170.28719 -161.22335 9.06384 2.67514 -161.06285 918.87332
|
|
2625.0000 -168.80631 -162.26829 6.53803 2.67998 -160.98059 893.23289
|
|
2630.0000 -170.38840 -161.82641 8.56198 2.59692 -162.39134 862.76455
|
|
2635.0000 -169.44230 -161.13157 8.31073 2.62246 -161.95753 870.99207
|
|
2640.0000 -169.02693 -161.83339 7.19354 2.67568 -161.05355 881.09507
|
|
2645.0000 -168.12750 -161.45898 6.66852 2.66204 -161.28524 856.86414
|
|
2650.0000 -171.10778 -161.02738 10.08040 2.71179 -160.44023 925.29166
|
|
2655.0000 -170.47627 -161.35087 9.12540 2.67523 -161.06124 887.66226
|
|
2660.0000 -169.64058 -162.06113 7.57945 2.65627 -161.38333 899.57162
|
|
2665.0000 -169.83336 -161.92728 7.90608 2.65164 -161.46187 881.40814
|
|
2670.0000 -168.84778 -162.12053 6.72725 2.62117 -161.97943 887.16326
|
|
2675.0000 -167.67676 -160.74034 6.93642 2.60400 -162.27113 823.62538
|
|
2680.0000 -170.27884 -163.02793 7.25091 2.61108 -162.15083 826.18522
|
|
2685.0000 -169.29158 -161.75528 7.53630 2.63658 -161.71770 875.51375
|
|
2690.0000 -171.18475 -162.77356 8.41119 2.62390 -161.93307 873.03372
|
|
2695.0000 -169.95553 -160.86220 9.09333 2.58868 -162.53124 829.46789
|
|
2700.0000 -170.22793 -162.07785 8.15008 2.63973 -161.66416 881.91087
|
|
2705.0000 -169.60528 -160.98949 8.61579 2.66338 -161.26259 872.50356
|
|
2710.0000 -168.38442 -160.22521 8.15921 2.69694 -160.69252 913.36715
|
|
2715.0000 -170.08606 -161.73269 8.35337 2.67438 -161.07576 887.58129
|
|
2720.0000 -168.78807 -160.82072 7.96735 2.67386 -161.08445 926.71786
|
|
2725.0000 -167.10587 -159.53112 7.57475 2.71145 -160.44604 884.85491
|
|
2730.0000 -167.48223 -158.99118 8.49106 2.77893 -159.29995 951.52560
|
|
2735.0000 -168.67545 -160.50855 8.16691 2.76094 -159.60551 943.99073
|
|
2740.0000 -167.88244 -159.61593 8.26651 2.78945 -159.12114 979.91763
|
|
2745.0000 -168.29144 -160.97480 7.31664 2.71575 -160.37294 934.10637
|
|
2750.0000 -168.64795 -160.93370 7.71425 2.68587 -160.88047 900.62666
|
|
FREEZING PROCESS: loop number 12 T-loop= 873.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 873.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.44017 -2.27310 -1.07582
|
|
force_rgl> df(natom) -0.25389 0.14011 0.51380
|
|
2755.0000 -167.40868 -158.84307 8.56561 2.74885 -159.81082 943.88520
|
|
2760.0000 -168.56726 -160.42716 8.14010 2.76280 -159.57392 963.30411
|
|
2765.0000 -168.05551 -159.21114 8.84437 2.70389 -160.57437 929.25145
|
|
2770.0000 -168.81221 -162.08679 6.72542 2.65665 -161.37681 876.50405
|
|
2775.0000 -168.69541 -161.79897 6.89644 2.62490 -161.91615 863.68866
|
|
2780.0000 -170.34306 -161.98338 8.35968 2.61340 -162.11139 851.53347
|
|
2785.0000 -170.85669 -162.56514 8.29155 2.60537 -162.24784 849.66506
|
|
2790.0000 -169.79719 -161.67017 8.12702 2.64487 -161.57693 868.58340
|
|
2795.0000 -169.19835 -160.60505 8.59330 2.70836 -160.49848 925.43851
|
|
2800.0000 -169.02655 -161.85128 7.17527 2.64459 -161.58170 878.34687
|
|
2805.0000 -170.17171 -163.58130 6.59042 2.62268 -161.95380 863.36743
|
|
2810.0000 -168.03991 -160.11485 7.92506 2.60333 -162.28242 829.88950
|
|
2815.0000 -168.52337 -159.34758 9.17580 2.71143 -160.44636 923.39701
|
|
2820.0000 -168.70225 -160.00542 8.69683 2.78114 -159.26243 957.14156
|
|
2825.0000 -168.81724 -160.42376 8.39348 2.76864 -159.47470 962.59902
|
|
2830.0000 -168.56714 -159.35472 9.21242 2.76064 -159.61057 963.86542
|
|
2835.0000 -169.91412 -159.78345 10.13066 2.78311 -159.22882 999.39131
|
|
2840.0000 -170.14233 -162.04505 8.09728 2.69401 -160.74225 928.96610
|
|
2845.0000 -168.54160 -161.59185 6.94975 2.65380 -161.42520 905.02758
|
|
2850.0000 -169.46734 -161.98688 7.48046 2.62799 -161.86354 856.13102
|
|
2855.0000 -167.40032 -159.62975 7.77057 2.73819 -159.99186 924.93724
|
|
2860.0000 -167.44675 -158.80674 8.64001 2.79784 -158.97873 950.05635
|
|
2865.0000 -168.35641 -160.16008 8.19633 2.75316 -159.73766 927.87679
|
|
2870.0000 -169.64203 -160.17646 9.46557 2.71402 -160.40233 905.78294
|
|
2875.0000 -170.13109 -160.39945 9.73164 2.71250 -160.42813 902.96662
|
|
2880.0000 -169.46834 -162.34701 7.12133 2.64386 -161.59407 886.52596
|
|
2885.0000 -169.63504 -162.01961 7.61542 2.58652 -162.56805 829.03631
|
|
2890.0000 -168.95681 -160.13905 8.81776 2.64905 -161.50590 895.06605
|
|
2895.0000 -169.36366 -162.26614 7.09752 2.63832 -161.68819 884.20654
|
|
2900.0000 -171.23510 -164.02907 7.20603 2.61521 -162.08063 847.72713
|
|
2905.0000 -169.98067 -162.59336 7.38731 2.53664 -163.41525 807.23769
|
|
2910.0000 -169.83325 -161.65237 8.18089 2.61100 -162.15215 859.26233
|
|
2915.0000 -170.24723 -163.26792 6.97931 2.58823 -162.53891 831.64526
|
|
2920.0000 -170.47855 -163.92976 6.54879 2.54446 -163.28232 817.27483
|
|
2925.0000 -170.64719 -163.54559 7.10160 2.54635 -163.25035 812.37585
|
|
2930.0000 -169.68949 -162.65343 7.03606 2.54917 -163.20240 782.85526
|
|
2935.0000 -169.03983 -161.17224 7.86759 2.61541 -162.07730 862.17780
|
|
2940.0000 -170.11154 -161.31137 8.80017 2.71544 -160.37827 902.19191
|
|
2945.0000 -169.79272 -162.36263 7.43009 2.65182 -161.45891 884.09406
|
|
2950.0000 -169.43733 -163.15241 6.28492 2.58832 -162.53747 839.88818
|
|
2955.0000 -169.50573 -162.87672 6.62901 2.55214 -163.15196 800.84003
|
|
2960.0000 -169.70719 -162.09196 7.61523 2.62594 -161.89846 853.43393
|
|
2965.0000 -169.78088 -160.97555 8.80532 2.61393 -162.10245 876.55434
|
|
2970.0000 -168.13313 -160.69393 7.43920 2.68597 -160.87875 911.15792
|
|
2975.0000 -169.48376 -159.86711 9.61665 2.69542 -160.71830 928.38025
|
|
2980.0000 -170.50076 -161.25909 9.24167 2.67524 -161.06110 921.41087
|
|
2985.0000 -168.59761 -159.85521 8.74240 2.71320 -160.41629 924.97000
|
|
2990.0000 -169.90006 -161.79173 8.10833 2.71956 -160.30836 914.12942
|
|
2995.0000 -169.30764 -160.25794 9.04970 2.69584 -160.71112 897.53066
|
|
3000.0000 -169.29622 -160.88963 8.40660 2.70693 -160.52282 924.50058
|
|
FREEZING PROCESS: loop number 13 T-loop= 848.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 848.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.48515 0.26346 4.78246
|
|
force_rgl> df(natom) 0.42899 1.18266 2.25931
|
|
3005.0000 -169.96051 -163.14120 6.81931 2.59098 -162.49217 823.37571
|
|
3010.0000 -170.78785 -163.36942 7.41843 2.56012 -163.01643 842.96244
|
|
3015.0000 -169.34400 -162.61361 6.73038 2.56145 -162.99371 830.65315
|
|
3020.0000 -169.41226 -161.69997 7.71229 2.65564 -161.39391 876.54703
|
|
3025.0000 -169.95154 -160.89532 9.05621 2.60712 -162.21811 840.27503
|
|
3030.0000 -171.78866 -164.56703 7.22163 2.56903 -162.86505 830.07550
|
|
3035.0000 -169.83545 -161.84165 7.99379 2.54279 -163.31075 813.68383
|
|
3040.0000 -169.95871 -162.55779 7.40092 2.57300 -162.79758 807.72123
|
|
3045.0000 -168.36475 -161.22902 7.13573 2.64874 -161.51110 865.21224
|
|
3050.0000 -167.67681 -159.84622 7.83059 2.68771 -160.84925 894.61174
|
|
3055.0000 -168.82240 -161.15840 7.66400 2.70622 -160.53482 919.74873
|
|
3060.0000 -168.85004 -161.70259 7.14745 2.68204 -160.94562 908.85536
|
|
3065.0000 -169.07877 -161.73888 7.33988 2.62321 -161.94482 854.39104
|
|
3070.0000 -169.09890 -161.30574 7.79316 2.69269 -160.76471 901.87399
|
|
3075.0000 -169.13168 -161.07225 8.05943 2.66452 -161.24313 895.27055
|
|
3080.0000 -169.70870 -161.14168 8.56703 2.67341 -161.09217 882.03235
|
|
3085.0000 -169.23241 -161.78077 7.45163 2.69266 -160.76526 925.39471
|
|
3090.0000 -169.90281 -161.59611 8.30670 2.61720 -162.04688 878.40852
|
|
3095.0000 -170.32424 -163.84412 6.48012 2.56738 -162.89299 844.80123
|
|
3100.0000 -170.57188 -163.81844 6.75344 2.50897 -163.88508 813.59209
|
|
3105.0000 -170.61941 -163.62108 6.99833 2.50689 -163.92056 787.45378
|
|
3110.0000 -169.62979 -162.63438 6.99541 2.56666 -162.90533 850.72177
|
|
3115.0000 -171.74057 -163.39282 8.34775 2.56449 -162.94222 860.34853
|
|
3120.0000 -173.18839 -165.62101 7.56738 2.47072 -164.53480 759.01746
|
|
3125.0000 -171.67982 -164.25082 7.42900 2.38725 -165.95255 712.50699
|
|
3130.0000 -169.64016 -162.67435 6.96581 2.53796 -163.39271 817.28033
|
|
3135.0000 -169.92284 -161.76368 8.15917 2.60528 -162.24927 852.52630
|
|
3140.0000 -170.51623 -163.59838 6.91785 2.58629 -162.57181 813.26278
|
|
3145.0000 -172.33215 -163.95502 8.37713 2.52571 -163.60089 805.55199
|
|
3150.0000 -169.71910 -161.57915 8.13995 2.58771 -162.54770 837.61558
|
|
3155.0000 -170.56358 -162.71264 7.85094 2.64548 -161.56658 871.16262
|
|
3160.0000 -170.80208 -162.77329 8.02879 2.58156 -162.65215 852.67451
|
|
3165.0000 -172.45718 -164.56872 7.88846 2.51494 -163.78373 807.17694
|
|
3170.0000 -170.96407 -164.09490 6.86917 2.51247 -163.82570 781.61238
|
|
3175.0000 -171.29783 -162.58600 8.71183 2.53271 -163.48188 829.85948
|
|
3180.0000 -170.98967 -162.97065 8.01902 2.54482 -163.27624 816.27959
|
|
3185.0000 -170.82202 -161.88718 8.93483 2.60508 -162.25275 862.88155
|
|
3190.0000 -170.87514 -163.72356 7.15158 2.57864 -162.70185 843.64832
|
|
3195.0000 -170.92873 -164.49582 6.43291 2.55130 -163.16618 820.23153
|
|
3200.0000 -171.48161 -163.85023 7.63138 2.46387 -164.65121 780.77491
|
|
3205.0000 -169.26385 -162.00916 7.25469 2.60446 -162.26320 850.68751
|
|
3210.0000 -171.06261 -164.17401 6.88860 2.55221 -163.15081 826.69862
|
|
3215.0000 -172.26991 -163.91596 8.35395 2.47800 -164.41121 766.43062
|
|
3220.0000 -169.67081 -162.77347 6.89734 2.56858 -162.87272 844.18913
|
|
3225.0000 -170.53797 -162.65168 7.88629 2.60260 -162.29482 878.11515
|
|
3230.0000 -169.06628 -161.44442 7.62185 2.60980 -162.17250 859.50696
|
|
3235.0000 -169.41169 -161.92759 7.48410 2.73463 -160.05233 932.86030
|
|
3240.0000 -169.95806 -160.86488 9.09318 2.64690 -161.54250 894.25664
|
|
3245.0000 -171.00777 -163.07212 7.93565 2.64486 -161.57709 878.75561
|
|
3250.0000 -169.75333 -161.79727 7.95606 2.64130 -161.63753 886.66934
|
|
FREEZING PROCESS: loop number 14 T-loop= 823.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 823.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.54558 -2.20536 0.97096
|
|
force_rgl> df(natom) -2.89819 0.41480 1.61372
|
|
3255.0000 -170.61034 -162.01553 8.59481 2.62968 -161.83483 865.33075
|
|
3260.0000 -170.32365 -162.89629 7.42736 2.60880 -162.18960 840.56161
|
|
3265.0000 -171.19515 -163.07964 8.11552 2.52680 -163.58232 817.81381
|
|
3270.0000 -170.11443 -162.88088 7.23355 2.49735 -164.08250 759.26592
|
|
3275.0000 -169.73285 -162.59933 7.13353 2.60511 -162.25219 839.56459
|
|
3280.0000 -172.30092 -164.87921 7.42172 2.53119 -163.50775 791.89640
|
|
3285.0000 -171.61100 -162.92565 8.68535 2.49646 -164.09767 790.35006
|
|
3290.0000 -171.22251 -163.49270 7.72980 2.59049 -162.50053 837.69213
|
|
3295.0000 -170.08457 -163.01373 7.07084 2.49474 -164.12692 767.65861
|
|
3300.0000 -171.11002 -163.15919 7.95083 2.61715 -162.04774 879.67356
|
|
3305.0000 -170.41444 -163.82771 6.58673 2.53965 -163.36406 825.49748
|
|
3310.0000 -171.72218 -163.95236 7.76982 2.54650 -163.24764 797.51678
|
|
3315.0000 -170.72648 -164.61349 6.11298 2.49251 -164.16468 792.55334
|
|
3320.0000 -170.67812 -164.44752 6.23059 2.47914 -164.39187 775.09687
|
|
3325.0000 -171.34600 -162.68320 8.66280 2.57442 -162.77351 834.75556
|
|
3330.0000 -169.97961 -162.26443 7.71519 2.62035 -161.99336 858.88321
|
|
3335.0000 -169.41495 -161.29030 8.12465 2.63379 -161.76517 877.66391
|
|
3340.0000 -169.01331 -160.81888 8.19443 2.63349 -161.77015 884.45544
|
|
3345.0000 -168.74397 -160.39850 8.34547 2.66138 -161.29652 882.01506
|
|
3350.0000 -169.92916 -163.12690 6.80226 2.65390 -161.42354 881.46986
|
|
3355.0000 -170.83043 -163.95531 6.87512 2.52531 -163.60767 804.38652
|
|
3360.0000 -169.09725 -161.79403 7.30321 2.53378 -163.46376 789.50071
|
|
3365.0000 -168.74928 -161.53007 7.21922 2.63208 -161.79410 869.26032
|
|
3370.0000 -170.45199 -162.66801 7.78398 2.62158 -161.97253 883.60201
|
|
3375.0000 -170.39231 -162.79427 7.59804 2.52587 -163.59820 799.92156
|
|
3380.0000 -170.89432 -163.30572 7.58860 2.55449 -163.11206 820.60787
|
|
3385.0000 -169.63687 -161.93514 7.70173 2.56666 -162.90534 835.91564
|
|
3390.0000 -170.79566 -163.52979 7.26588 2.56304 -162.96673 838.88374
|
|
3395.0000 -170.92745 -163.48377 7.44368 2.49224 -164.16926 775.80892
|
|
3400.0000 -170.24705 -161.76523 8.48182 2.59327 -162.45333 863.64331
|
|
3405.0000 -169.02260 -161.21980 7.80280 2.65505 -161.40392 863.68872
|
|
3410.0000 -169.46889 -161.47174 7.99715 2.63292 -161.77980 873.41147
|
|
3415.0000 -171.11467 -162.80592 8.30875 2.58268 -162.63325 827.85766
|
|
3420.0000 -170.07245 -161.85431 8.21815 2.60286 -162.29040 851.11449
|
|
3425.0000 -171.15821 -163.82687 7.33134 2.52360 -163.63670 806.43395
|
|
3430.0000 -171.52652 -163.95343 7.57309 2.46945 -164.55644 764.75861
|
|
3435.0000 -171.06704 -164.25332 6.81371 2.47955 -164.38492 759.56184
|
|
3440.0000 -172.19089 -165.06580 7.12510 2.43918 -165.07051 746.87486
|
|
3445.0000 -171.54146 -163.83498 7.70648 2.51127 -163.84614 808.84689
|
|
3450.0000 -169.83269 -162.14324 7.68946 2.61498 -162.08464 863.54485
|
|
3455.0000 -168.84816 -161.94313 6.90502 2.63499 -161.74472 865.59179
|
|
3460.0000 -170.78655 -162.66285 8.12370 2.59253 -162.46592 860.73199
|
|
3465.0000 -170.77134 -163.25204 7.51929 2.57434 -162.77494 849.87457
|
|
3470.0000 -169.72269 -162.53840 7.18429 2.59753 -162.38105 856.14256
|
|
3475.0000 -171.84266 -165.28574 6.55692 2.59724 -162.38582 836.29619
|
|
3480.0000 -170.90618 -164.23345 6.67273 2.44286 -165.00808 759.01127
|
|
3485.0000 -170.18532 -162.90945 7.27587 2.49607 -164.10427 783.44386
|
|
3490.0000 -169.90596 -162.38026 7.52571 2.58023 -162.67477 838.84975
|
|
3495.0000 -169.90713 -160.85016 9.05698 2.64955 -161.49748 871.91666
|
|
3500.0000 -169.16264 -161.32907 7.83357 2.63302 -161.77825 886.39156
|
|
FREEZING PROCESS: loop number 15 T-loop= 798.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 798.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.82986 -1.17397 -3.92339
|
|
force_rgl> df(natom) 1.92720 1.48747 -2.30254
|
|
3505.0000 -170.76236 -163.50136 7.26100 2.53773 -163.39661 788.49634
|
|
3510.0000 -170.88679 -162.35127 8.53552 2.57458 -162.77085 838.34645
|
|
3515.0000 -168.64232 -159.93950 8.70283 2.64988 -161.49173 875.12788
|
|
3520.0000 -171.76659 -163.14047 8.62612 2.65846 -161.34608 873.58930
|
|
3525.0000 -170.75557 -162.93489 7.82068 2.56006 -163.01743 848.13798
|
|
3530.0000 -169.15905 -161.67443 7.48462 2.59123 -162.48794 863.84984
|
|
3535.0000 -169.65369 -162.95965 6.69404 2.56409 -162.94897 848.67459
|
|
3540.0000 -171.31313 -164.36629 6.94684 2.54209 -163.32257 807.32810
|
|
3545.0000 -171.47384 -163.54382 7.93003 2.54164 -163.33034 800.35399
|
|
3550.0000 -170.76888 -163.33254 7.43634 2.53864 -163.38118 794.72532
|
|
3555.0000 -171.34323 -164.26011 7.08311 2.54830 -163.21708 782.17158
|
|
3560.0000 -172.11020 -165.04991 7.06029 2.46273 -164.67047 797.43527
|
|
3565.0000 -171.91053 -165.17846 6.73208 2.39963 -165.74222 731.34473
|
|
3570.0000 -170.70061 -163.85068 6.84993 2.45213 -164.85067 779.29898
|
|
3575.0000 -172.78601 -164.65068 8.13532 2.51065 -163.85657 828.29488
|
|
3580.0000 -170.78161 -163.62734 7.15427 2.48485 -164.29483 788.73114
|
|
3585.0000 -172.22114 -163.83733 8.38382 2.51407 -163.79848 783.35532
|
|
3590.0000 -171.20070 -164.76465 6.43605 2.46716 -164.59529 762.24404
|
|
3595.0000 -171.17401 -164.26625 6.90776 2.51255 -163.82435 773.21730
|
|
3600.0000 -171.08603 -164.29841 6.78762 2.50057 -164.02787 766.55559
|
|
3605.0000 -169.86925 -163.19059 6.67866 2.56796 -162.88320 835.48104
|
|
3610.0000 -169.38161 -162.33512 7.04649 2.61944 -162.00884 855.11928
|
|
3615.0000 -172.61880 -165.25824 7.36056 2.52334 -163.64106 823.47644
|
|
3620.0000 -171.49007 -165.01188 6.47818 2.44732 -164.93225 752.44640
|
|
3625.0000 -171.71868 -165.19705 6.52163 2.48891 -164.22584 788.00229
|
|
3630.0000 -171.89544 -165.01733 6.87811 2.42576 -165.29843 748.13180
|
|
3635.0000 -171.72543 -164.87845 6.84697 2.49482 -164.12545 810.53852
|
|
3640.0000 -170.50694 -163.35392 7.15302 2.51111 -163.84890 801.71999
|
|
3645.0000 -170.86638 -163.91148 6.95491 2.53041 -163.52097 794.42982
|
|
3650.0000 -170.34045 -163.28845 7.05200 2.47763 -164.41749 772.17772
|
|
3655.0000 -171.31319 -162.88883 8.42436 2.59545 -162.41636 855.72487
|
|
3660.0000 -169.82564 -163.08983 6.73580 2.54147 -163.33320 827.02803
|
|
3665.0000 -170.03898 -163.69877 6.34021 2.55952 -163.02663 818.19952
|
|
3670.0000 -170.62110 -164.27657 6.34453 2.49919 -164.05130 765.81834
|
|
3675.0000 -171.22215 -164.08076 7.14139 2.51581 -163.76902 750.85506
|
|
3680.0000 -169.47714 -163.16032 6.31682 2.52573 -163.60043 763.59519
|
|
3685.0000 -170.22577 -161.06567 9.16011 2.63689 -161.71252 874.02570
|
|
3690.0000 -169.94373 -162.35785 7.58588 2.62697 -161.88088 867.98419
|
|
3695.0000 -170.84935 -163.31470 7.53465 2.54697 -163.23980 819.96854
|
|
3700.0000 -171.42769 -163.96838 7.45931 2.44386 -164.99102 746.55305
|
|
3705.0000 -171.99458 -164.96538 7.02920 2.47378 -164.48281 741.80553
|
|
3710.0000 -171.47267 -164.50420 6.96847 2.47293 -164.49726 758.96310
|
|
3715.0000 -170.54481 -163.85803 6.68678 2.50931 -163.87942 780.97439
|
|
3720.0000 -171.03755 -163.77098 7.26657 2.51562 -163.77230 818.55605
|
|
3725.0000 -170.90296 -163.79298 7.10998 2.52275 -163.65105 800.87529
|
|
3730.0000 -171.74128 -164.07824 7.66304 2.48846 -164.23360 763.56225
|
|
3735.0000 -171.28230 -163.42543 7.85687 2.54795 -163.22308 802.19286
|
|
3740.0000 -171.15214 -163.15634 7.99580 2.56205 -162.98356 843.53764
|
|
3745.0000 -171.01372 -164.49842 6.51530 2.52174 -163.66825 829.52921
|
|
3750.0000 -171.35514 -164.06744 7.28770 2.51408 -163.79829 799.62850
|
|
FREEZING PROCESS: loop number 16 T-loop= 773.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 773.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.84980 -2.10157 -0.05113
|
|
force_rgl> df(natom) 1.10394 0.89272 -3.07477
|
|
3755.0000 -171.99609 -165.37834 6.61775 2.47564 -164.45134 801.42096
|
|
3760.0000 -172.52059 -165.54633 6.97426 2.45371 -164.82374 756.72258
|
|
3765.0000 -171.23797 -165.28133 5.95664 2.39836 -165.76379 724.71110
|
|
3770.0000 -170.43080 -163.83687 6.59393 2.44088 -165.04160 753.67544
|
|
3775.0000 -171.93092 -164.88291 7.04801 2.48511 -164.29049 778.12176
|
|
3780.0000 -171.00295 -163.96891 7.03403 2.49319 -164.15321 785.63520
|
|
3785.0000 -170.28994 -163.15428 7.13567 2.57217 -162.81167 831.92560
|
|
3790.0000 -170.98496 -164.34756 6.63740 2.54687 -163.24149 808.68550
|
|
3795.0000 -171.30870 -164.10195 7.20675 2.48736 -164.25216 793.38943
|
|
3800.0000 -171.11969 -165.31747 5.80222 2.49530 -164.11742 778.33935
|
|
3805.0000 -170.97291 -163.11984 7.85307 2.51962 -163.70431 783.47868
|
|
3810.0000 -170.33284 -162.76723 7.56561 2.56698 -162.89980 833.43073
|
|
3815.0000 -169.72478 -162.56935 7.15543 2.60639 -162.23051 835.61744
|
|
3820.0000 -169.80402 -161.68265 8.12138 2.64192 -161.62704 879.86358
|
|
3825.0000 -171.64620 -165.65203 5.99416 2.48602 -164.27493 774.84702
|
|
3830.0000 -170.76433 -163.31281 7.45152 2.52402 -163.62960 807.58605
|
|
3835.0000 -170.85106 -163.75845 7.09261 2.52678 -163.58262 780.77769
|
|
3840.0000 -171.56438 -164.01985 7.54453 2.46959 -164.55397 774.94334
|
|
3845.0000 -171.60209 -163.49655 8.10554 2.48603 -164.27485 792.36803
|
|
3850.0000 -171.52538 -164.31763 7.20774 2.48649 -164.26693 787.96012
|
|
3855.0000 -171.23553 -164.44671 6.78882 2.49977 -164.04137 773.05946
|
|
3860.0000 -170.91587 -163.49237 7.42350 2.52901 -163.54479 816.24339
|
|
3865.0000 -171.06057 -163.54249 7.51808 2.50071 -164.02542 789.13053
|
|
3870.0000 -170.83637 -164.07551 6.76086 2.56415 -162.94797 819.40399
|
|
3875.0000 -171.02188 -164.39890 6.62298 2.49614 -164.10308 787.99218
|
|
3880.0000 -172.45763 -164.59706 7.86057 2.50995 -163.86846 781.69092
|
|
3885.0000 -172.14340 -165.97441 6.16900 2.38877 -165.92668 718.74625
|
|
3890.0000 -171.84985 -165.05242 6.79743 2.43616 -165.12190 750.07225
|
|
3895.0000 -172.56578 -165.57105 6.99473 2.42690 -165.27914 731.28086
|
|
3900.0000 -173.61520 -167.59322 6.02198 2.33841 -166.78210 695.90108
|
|
3905.0000 -172.90462 -165.97906 6.92555 2.36536 -166.32442 713.62560
|
|
3910.0000 -170.74677 -164.42610 6.32067 2.43175 -165.19677 731.20915
|
|
3915.0000 -171.98518 -164.21578 7.76940 2.52608 -163.59450 797.04658
|
|
3920.0000 -171.48798 -165.28592 6.20207 2.41801 -165.43007 725.29122
|
|
3925.0000 -170.40996 -163.91708 6.49288 2.48730 -164.25329 741.95749
|
|
3930.0000 -172.10638 -165.65998 6.44640 2.47104 -164.52934 751.90748
|
|
3935.0000 -170.15505 -162.84992 7.30513 2.48278 -164.32999 784.91415
|
|
3940.0000 -171.69409 -163.29066 8.40343 2.61878 -162.01997 858.87930
|
|
3945.0000 -171.31726 -163.85586 7.46140 2.53007 -163.52672 827.46928
|
|
3950.0000 -170.91966 -163.21877 7.70089 2.52733 -163.57335 811.25964
|
|
3955.0000 -171.89880 -165.35113 6.54767 2.50904 -163.88398 799.93382
|
|
3960.0000 -171.63949 -165.33821 6.30128 2.38872 -165.92759 716.81110
|
|
3965.0000 -172.46881 -164.85647 7.61234 2.38161 -166.04836 715.53894
|
|
3970.0000 -172.21450 -165.40211 6.81238 2.41497 -165.48174 712.26820
|
|
3975.0000 -172.52603 -166.27026 6.25578 2.43414 -165.15623 740.79079
|
|
3980.0000 -171.24764 -165.03078 6.21686 2.37927 -166.08808 678.76802
|
|
3985.0000 -170.56812 -163.85577 6.71236 2.43850 -165.08204 731.55031
|
|
3990.0000 -170.65140 -163.24573 7.40567 2.53622 -163.42234 799.00063
|
|
3995.0000 -171.99436 -163.68044 8.31391 2.56896 -162.86629 856.64990
|
|
4000.0000 -171.12705 -164.63341 6.49363 2.53455 -163.45062 826.00294
|
|
FREEZING PROCESS: loop number 17 T-loop= 748.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 748.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 5.54599 1.78255 2.49495
|
|
force_rgl> df(natom) -0.94847 1.10311 -1.35314
|
|
4005.0000 -170.42867 -163.30478 7.12389 2.50184 -164.00630 796.77423
|
|
4010.0000 -172.93396 -166.79733 6.13663 2.40305 -165.68415 711.48444
|
|
4015.0000 -172.43481 -165.08926 7.34555 2.38350 -166.01622 697.64419
|
|
4020.0000 -170.91924 -163.38010 7.53913 2.45649 -164.77657 735.64088
|
|
4025.0000 -171.55282 -163.38115 8.17167 2.53004 -163.52727 799.52477
|
|
4030.0000 -170.62995 -162.31708 8.31287 2.57220 -162.81123 857.75766
|
|
4035.0000 -171.65247 -164.77315 6.87932 2.51378 -163.80347 762.63913
|
|
4040.0000 -172.09280 -164.59926 7.49354 2.42494 -165.31248 718.15388
|
|
4045.0000 -169.46657 -162.70193 6.76463 2.56258 -162.97465 824.59607
|
|
4050.0000 -172.20145 -164.98588 7.21557 2.47774 -164.41556 765.64391
|
|
4055.0000 -171.84254 -166.39805 5.44448 2.42402 -165.32803 734.81265
|
|
4060.0000 -170.84948 -164.20044 6.64904 2.40613 -165.63185 721.79592
|
|
4065.0000 -172.66073 -165.32901 7.33173 2.45438 -164.81234 759.15595
|
|
4070.0000 -173.51265 -165.42947 8.08318 2.42295 -165.34618 722.64576
|
|
4075.0000 -172.14933 -165.17294 6.97639 2.41394 -165.49923 742.97615
|
|
4080.0000 -171.74658 -165.24665 6.49993 2.45137 -164.86348 766.86108
|
|
4085.0000 -172.17955 -166.16786 6.01169 2.39017 -165.90293 720.77980
|
|
4090.0000 -171.84163 -165.69538 6.14625 2.38024 -166.07159 685.76736
|
|
4095.0000 -172.42391 -165.16964 7.25428 2.43412 -165.15646 730.18881
|
|
4100.0000 -171.46429 -164.52159 6.94269 2.45990 -164.71860 753.11072
|
|
4105.0000 -172.13362 -165.11255 7.02106 2.46478 -164.63573 787.47346
|
|
4110.0000 -172.82754 -165.92527 6.90227 2.39109 -165.88731 713.51664
|
|
4115.0000 -174.36666 -167.65482 6.71184 2.37527 -166.15604 695.63292
|
|
4120.0000 -172.23637 -165.56313 6.67324 2.33007 -166.92383 673.27034
|
|
4125.0000 -171.27578 -164.49487 6.78091 2.42001 -165.39608 721.94841
|
|
4130.0000 -171.96055 -164.71562 7.24493 2.42937 -165.23724 750.16744
|
|
4135.0000 -171.49974 -164.10355 7.39619 2.48248 -164.33509 763.65963
|
|
4140.0000 -170.42302 -162.80909 7.61393 2.48330 -164.32109 766.76206
|
|
4145.0000 -171.57086 -165.03079 6.54007 2.51474 -163.78715 804.32070
|
|
4150.0000 -170.41993 -164.44552 5.97441 2.46282 -164.66910 768.15844
|
|
4155.0000 -169.93425 -162.42639 7.50786 2.51294 -163.81766 774.78162
|
|
4160.0000 -170.78038 -162.84031 7.94006 2.54622 -163.25245 814.83789
|
|
4165.0000 -171.02802 -164.52567 6.50235 2.51134 -163.84491 774.25132
|
|
4170.0000 -171.29724 -164.08940 7.20784 2.49054 -164.19826 761.30719
|
|
4175.0000 -170.94756 -163.90681 7.04075 2.46387 -164.65111 750.82611
|
|
4180.0000 -170.50739 -164.60416 5.90323 2.48314 -164.32387 781.96835
|
|
4185.0000 -171.71557 -164.06838 7.64719 2.47731 -164.42286 737.92666
|
|
4190.0000 -169.55167 -161.83559 7.71608 2.58009 -162.67721 808.25326
|
|
4195.0000 -172.44532 -166.27092 6.17441 2.47983 -164.38009 755.47544
|
|
4200.0000 -171.61071 -165.45625 6.15446 2.39732 -165.78161 723.78786
|
|
4205.0000 -171.27921 -164.68974 6.58947 2.42414 -165.32607 722.84023
|
|
4210.0000 -172.88463 -166.86263 6.02200 2.43874 -165.07799 751.61744
|
|
4215.0000 -171.99274 -165.73155 6.26118 2.38093 -166.05985 712.17946
|
|
4220.0000 -170.77223 -164.16047 6.61176 2.47504 -164.46150 743.08952
|
|
4225.0000 -172.41183 -165.49138 6.92045 2.43883 -165.07649 741.82358
|
|
4230.0000 -169.98749 -163.00949 6.97800 2.44006 -165.05568 737.35791
|
|
4235.0000 -170.69085 -163.39724 7.29361 2.57297 -162.79818 836.81171
|
|
4240.0000 -171.01097 -163.89129 7.11968 2.52567 -163.60159 820.21076
|
|
4245.0000 -171.11393 -164.28037 6.83355 2.50031 -164.03227 769.15612
|
|
4250.0000 -171.83396 -165.04107 6.79290 2.44615 -164.95214 755.88231
|
|
FREEZING PROCESS: loop number 18 T-loop= 723.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 723.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.78320 0.70300 -1.73752
|
|
force_rgl> df(natom) 0.25348 3.35660 0.40099
|
|
4255.0000 -173.04977 -166.08435 6.96542 2.41298 -165.51558 734.72587
|
|
4260.0000 -171.64294 -164.98100 6.66193 2.42241 -165.35535 751.13112
|
|
4265.0000 -172.74223 -165.62252 7.11971 2.40009 -165.73455 731.42675
|
|
4270.0000 -172.23714 -164.90183 7.33530 2.43781 -165.09374 734.78362
|
|
4275.0000 -171.30819 -164.10952 7.19868 2.46056 -164.70735 770.02682
|
|
4280.0000 -171.59730 -165.22211 6.37518 2.45635 -164.77898 761.93587
|
|
4285.0000 -170.91433 -163.93594 6.97839 2.46755 -164.58861 780.16015
|
|
4290.0000 -171.20362 -164.67591 6.52771 2.48372 -164.31396 773.67657
|
|
4295.0000 -172.07193 -165.19836 6.87357 2.44155 -165.03025 730.31195
|
|
4300.0000 -170.89279 -165.20763 5.68516 2.44991 -164.88833 757.55060
|
|
4305.0000 -171.55460 -163.43509 8.11950 2.45908 -164.73256 761.53588
|
|
4310.0000 -171.27145 -164.32323 6.94821 2.54122 -163.33745 818.94830
|
|
4315.0000 -169.73738 -163.05826 6.67911 2.54388 -163.29221 790.21276
|
|
4320.0000 -170.50533 -162.49436 8.01098 2.57445 -162.77300 829.73544
|
|
4325.0000 -171.46886 -164.85612 6.61274 2.57782 -162.71567 813.01868
|
|
4330.0000 -172.24114 -165.71574 6.52540 2.41138 -165.54278 722.38426
|
|
4335.0000 -171.91657 -164.48665 7.42992 2.41834 -165.42449 712.49481
|
|
4340.0000 -172.53758 -164.57196 7.96562 2.45865 -164.73985 752.73368
|
|
4345.0000 -172.39751 -165.02601 7.37150 2.45602 -164.78458 756.04799
|
|
4350.0000 -170.95225 -165.07055 5.88170 2.46526 -164.62756 758.89801
|
|
4355.0000 -172.27622 -166.59943 5.67678 2.41662 -165.45370 708.99063
|
|
4360.0000 -172.38465 -165.39552 6.98913 2.37554 -166.15150 713.58238
|
|
4365.0000 -172.33950 -166.31760 6.02190 2.39177 -165.87587 690.45987
|
|
4370.0000 -172.34553 -165.27845 7.06708 2.43340 -165.16876 740.61679
|
|
4375.0000 -171.34254 -165.32713 6.01542 2.39699 -165.78710 730.29545
|
|
4380.0000 -171.64603 -164.36155 7.28449 2.43472 -165.14632 777.48498
|
|
4385.0000 -171.52372 -165.53062 5.99310 2.43167 -165.19811 757.66327
|
|
4390.0000 -172.71824 -166.11876 6.59948 2.40736 -165.61094 742.52674
|
|
4395.0000 -171.89579 -164.95069 6.94510 2.38627 -165.96916 733.57428
|
|
4400.0000 -172.00262 -165.25867 6.74395 2.42681 -165.28073 736.73538
|
|
4405.0000 -172.73755 -166.18682 6.55073 2.39972 -165.74072 713.23875
|
|
4410.0000 -171.97679 -164.59683 7.37996 2.41529 -165.47635 727.10661
|
|
4415.0000 -171.87764 -166.12536 5.75228 2.38467 -165.99634 712.51913
|
|
4420.0000 -171.81849 -165.42436 6.39414 2.40497 -165.65161 704.14135
|
|
4425.0000 -171.75036 -163.81558 7.93478 2.45159 -164.85970 753.76464
|
|
4430.0000 -172.34661 -164.30184 8.04477 2.48870 -164.22941 776.42368
|
|
4435.0000 -170.84408 -165.15356 5.69053 2.44604 -164.95410 739.49738
|
|
4440.0000 -171.44463 -164.46381 6.98082 2.44384 -164.99147 742.26660
|
|
4445.0000 -170.87075 -163.92760 6.94315 2.49354 -164.14719 774.52619
|
|
4450.0000 -171.52603 -164.39691 7.12912 2.49154 -164.18122 767.67863
|
|
4455.0000 -170.56947 -164.52274 6.04673 2.46665 -164.60404 767.33823
|
|
4460.0000 -172.21116 -165.04430 7.16686 2.40627 -165.62960 712.29510
|
|
4465.0000 -172.94992 -166.33556 6.61436 2.37563 -166.14995 710.82129
|
|
4470.0000 -173.25307 -166.47128 6.78179 2.31262 -167.22023 681.10303
|
|
4475.0000 -173.58914 -166.93617 6.65297 2.32679 -166.97943 686.25907
|
|
4480.0000 -172.86597 -166.12942 6.73656 2.36558 -166.32066 702.17432
|
|
4485.0000 -171.41262 -164.42354 6.98908 2.41418 -165.49516 722.02687
|
|
4490.0000 -172.15470 -164.44469 7.71000 2.46363 -164.65529 782.28399
|
|
4495.0000 -170.86250 -163.78570 7.07680 2.48310 -164.32453 780.24458
|
|
4500.0000 -172.10411 -165.97870 6.12540 2.44768 -164.92610 735.45810
|
|
FREEZING PROCESS: loop number 19 T-loop= 698.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 698.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.59454 2.19474 -0.99521
|
|
force_rgl> df(natom) 1.92503 -2.09355 1.72348
|
|
4505.0000 -172.12049 -166.36376 5.75673 2.38006 -166.07466 695.72278
|
|
4510.0000 -173.43813 -167.34066 6.09747 2.33243 -166.88363 689.94107
|
|
4515.0000 -171.05942 -164.16203 6.89739 2.39886 -165.75541 722.65420
|
|
4520.0000 -170.85382 -165.01921 5.83461 2.48971 -164.21225 761.79916
|
|
4525.0000 -172.86168 -167.04378 5.81790 2.36313 -166.36222 682.86389
|
|
4530.0000 -173.47517 -166.50619 6.96898 2.30264 -167.38967 641.79018
|
|
4535.0000 -172.09112 -165.95804 6.13308 2.40081 -165.72224 709.33989
|
|
4540.0000 -171.99109 -165.46021 6.53089 2.39203 -165.87143 733.04099
|
|
4545.0000 -171.39272 -164.56870 6.82402 2.41933 -165.40778 765.76233
|
|
4550.0000 -173.12328 -166.75419 6.36909 2.38874 -165.92725 710.99385
|
|
4555.0000 -172.06990 -165.72066 6.34924 2.35974 -166.41985 723.74737
|
|
4560.0000 -172.79682 -167.01605 5.78077 2.34206 -166.72010 700.00565
|
|
4565.0000 -173.62782 -168.71146 4.91636 2.30812 -167.29652 673.59321
|
|
4570.0000 -172.09929 -166.41503 5.68426 2.30656 -167.32302 657.48792
|
|
4575.0000 -172.54523 -166.39452 6.15071 2.33528 -166.83526 669.88475
|
|
4580.0000 -174.13005 -167.68902 6.44103 2.33338 -166.86751 697.52994
|
|
4585.0000 -172.37742 -166.02800 6.34942 2.34519 -166.66694 691.79290
|
|
4590.0000 -173.44467 -167.32137 6.12330 2.36231 -166.37623 690.70811
|
|
4595.0000 -173.04902 -166.56813 6.48089 2.34199 -166.72139 677.31301
|
|
4600.0000 -171.74664 -166.07565 5.67099 2.34221 -166.71758 679.81655
|
|
4605.0000 -173.37596 -167.48975 5.88621 2.34305 -166.70334 687.03776
|
|
4610.0000 -173.03012 -167.69241 5.33771 2.29264 -167.55947 632.06436
|
|
4615.0000 -173.26322 -166.86353 6.39970 2.30496 -167.35034 657.49129
|
|
4620.0000 -173.30029 -167.35047 5.94981 2.31390 -167.19840 657.80170
|
|
4625.0000 -173.32678 -168.42075 4.90603 2.29561 -167.50907 649.52591
|
|
4630.0000 -171.62578 -165.92213 5.70366 2.33067 -166.91362 688.44095
|
|
4635.0000 -172.65494 -167.04103 5.61392 2.38244 -166.03428 699.61360
|
|
4640.0000 -173.38502 -166.24459 7.14043 2.35103 -166.56782 689.99692
|
|
4645.0000 -172.48650 -166.76269 5.72381 2.36710 -166.29475 678.18843
|
|
4650.0000 -173.12388 -167.33526 5.78862 2.36701 -166.29634 707.30203
|
|
4655.0000 -172.45256 -167.29490 5.15766 2.32940 -166.93513 669.22302
|
|
4660.0000 -172.30821 -166.68010 5.62811 2.30947 -167.27370 665.03980
|
|
4665.0000 -172.28851 -166.22515 6.06336 2.35164 -166.55744 681.23141
|
|
4670.0000 -173.03118 -165.40246 7.62871 2.37696 -166.12734 708.53645
|
|
4675.0000 -172.12537 -166.71846 5.40691 2.37556 -166.15117 701.77263
|
|
4680.0000 -172.61858 -166.86100 5.75757 2.34493 -166.67142 675.52405
|
|
4685.0000 -171.84512 -166.24873 5.59639 2.34412 -166.68507 679.06254
|
|
4690.0000 -172.00700 -165.87376 6.13324 2.38684 -165.95951 714.54077
|
|
4695.0000 -172.82969 -166.55815 6.27154 2.37767 -166.11521 710.11340
|
|
4700.0000 -172.69485 -166.76530 5.92955 2.36418 -166.34439 673.32967
|
|
4705.0000 -173.59871 -166.97235 6.62636 2.33184 -166.89364 667.98839
|
|
4710.0000 -173.70756 -167.53585 6.17171 2.28175 -167.74450 637.91804
|
|
4715.0000 -172.91270 -166.66892 6.24377 2.31338 -167.20723 662.59579
|
|
4720.0000 -173.28867 -167.29373 5.99494 2.36839 -166.27299 700.55279
|
|
4725.0000 -172.82518 -166.84259 5.98259 2.34214 -166.71869 694.87943
|
|
4730.0000 -171.26367 -164.23224 7.03143 2.42211 -165.36045 732.70043
|
|
4735.0000 -172.28319 -166.04390 6.23928 2.42257 -165.35275 710.99166
|
|
4740.0000 -171.35392 -165.93161 5.42232 2.39603 -165.80346 697.38020
|
|
4745.0000 -171.41262 -165.46636 5.94626 2.37421 -166.17399 696.38623
|
|
4750.0000 -173.46475 -168.07656 5.38819 2.36106 -166.39740 673.19595
|
|
FREEZING PROCESS: loop number 20 T-loop= 673.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 673.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.41040 0.01493 -0.07611
|
|
force_rgl> df(natom) -0.28706 6.13637 1.35171
|
|
4755.0000 -174.00580 -168.42294 5.58286 2.24659 -168.34165 577.04969
|
|
4760.0000 -173.31332 -167.72120 5.59212 2.22671 -168.67934 590.38728
|
|
4765.0000 -173.15266 -167.77826 5.37440 2.25142 -168.25959 626.33184
|
|
4770.0000 -173.53517 -166.15258 7.38260 2.32649 -166.98453 669.17116
|
|
4775.0000 -173.97616 -168.65386 5.32230 2.31538 -167.17335 659.14593
|
|
4780.0000 -173.64592 -167.89155 5.75436 2.24505 -168.36778 620.41337
|
|
4785.0000 -174.26376 -168.88550 5.37826 2.24946 -168.29290 652.38262
|
|
4790.0000 -174.17475 -169.49952 4.67523 2.22235 -168.75339 599.30894
|
|
4795.0000 -173.97776 -169.07804 4.89972 2.20788 -168.99912 586.54240
|
|
4800.0000 -173.84411 -169.24167 4.60244 2.23621 -168.51803 610.97191
|
|
4805.0000 -173.59562 -166.97078 6.62484 2.26374 -168.05045 640.66716
|
|
4810.0000 -173.45942 -167.10471 6.35471 2.32962 -166.93135 681.59470
|
|
4815.0000 -173.28908 -167.29287 5.99622 2.34680 -166.63966 706.49863
|
|
4820.0000 -174.32447 -168.07625 6.24823 2.28215 -167.73765 672.77968
|
|
4825.0000 -173.61801 -166.80567 6.81235 2.29561 -167.50906 642.47473
|
|
4830.0000 -173.21702 -167.84523 5.37179 2.31407 -167.19560 662.75641
|
|
4835.0000 -174.57957 -169.17141 5.40816 2.24996 -168.28448 607.66157
|
|
4840.0000 -172.51661 -167.98409 4.53252 2.25466 -168.20457 639.18777
|
|
4845.0000 -173.83126 -167.85744 5.97382 2.29892 -167.45289 679.41716
|
|
4850.0000 -172.31644 -166.36978 5.94667 2.31494 -167.18069 662.25988
|
|
4855.0000 -172.18062 -166.67754 5.50309 2.34543 -166.66281 676.05851
|
|
4860.0000 -173.36067 -167.15247 6.20820 2.32654 -166.98373 649.01384
|
|
4865.0000 -172.65230 -166.27122 6.38107 2.39422 -165.83411 715.42604
|
|
4870.0000 -172.16639 -165.73135 6.43503 2.40713 -165.61484 714.81400
|
|
4875.0000 -172.19817 -166.30709 5.89108 2.36646 -166.30565 676.55947
|
|
4880.0000 -173.40785 -166.72902 6.67883 2.37218 -166.20847 691.41589
|
|
4885.0000 -173.02943 -166.91411 6.11531 2.34516 -166.66743 664.57591
|
|
4890.0000 -171.93956 -165.54562 6.39394 2.39109 -165.88729 714.59720
|
|
4895.0000 -171.46602 -164.23251 7.23350 2.44671 -164.94261 751.15163
|
|
4900.0000 -172.58984 -166.88821 5.70162 2.37597 -166.14420 721.05345
|
|
4905.0000 -173.08622 -167.05971 6.02651 2.33902 -166.77171 692.45506
|
|
4910.0000 -173.37124 -167.39614 5.97510 2.31779 -167.13229 673.19548
|
|
4915.0000 -173.73628 -168.21798 5.51830 2.24476 -168.37269 634.95089
|
|
4920.0000 -172.89407 -166.77631 6.11776 2.27270 -167.89825 637.13919
|
|
4925.0000 -172.35439 -166.94897 5.40542 2.31942 -167.10474 681.04186
|
|
4930.0000 -173.57042 -168.42239 5.14804 2.29257 -167.56075 625.92158
|
|
4935.0000 -172.89636 -166.28386 6.61250 2.31159 -167.23760 652.39093
|
|
4940.0000 -171.23614 -164.92708 6.30906 2.43891 -165.07508 733.51105
|
|
4945.0000 -172.42323 -166.57073 5.85250 2.42526 -165.30700 735.48940
|
|
4950.0000 -171.01591 -165.67032 5.34559 2.34701 -166.63609 664.65963
|
|
4955.0000 -172.07841 -165.91127 6.16714 2.47172 -164.51785 738.01683
|
|
4960.0000 -172.31061 -166.51738 5.79323 2.39686 -165.78942 704.46542
|
|
4965.0000 -173.24102 -167.99608 5.24494 2.36018 -166.41244 697.57469
|
|
4970.0000 -174.18634 -168.12854 6.05781 2.29511 -167.51755 648.54163
|
|
4975.0000 -173.77890 -168.01747 5.76143 2.27997 -167.77481 637.67004
|
|
4980.0000 -173.80548 -168.18669 5.61880 2.26501 -168.02886 626.38832
|
|
4985.0000 -172.82465 -166.33327 6.49138 2.29640 -167.49565 653.12552
|
|
4990.0000 -173.05598 -166.19261 6.86337 2.39122 -165.88515 713.35233
|
|
4995.0000 -173.00083 -167.31704 5.68379 2.31542 -167.17259 652.21233
|
|
5000.0000 -172.18440 -165.89253 6.29187 2.35165 -166.55719 695.99921
|
|
FREEZING PROCESS: loop number 21 T-loop= 648.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 648.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.92653 -1.54645 0.88948
|
|
force_rgl> df(natom) 1.67663 -3.25182 -0.81482
|
|
5005.0000 -173.26786 -166.91049 6.35737 2.36489 -166.33234 695.97706
|
|
5010.0000 -173.22271 -167.04782 6.17489 2.32787 -166.96121 670.52772
|
|
5015.0000 -172.90088 -167.96830 4.93258 2.31092 -167.24904 660.97833
|
|
5020.0000 -172.65352 -166.75038 5.90314 2.28882 -167.62444 633.81353
|
|
5025.0000 -174.77990 -168.78892 5.99098 2.29340 -167.54656 656.11831
|
|
5030.0000 -174.44574 -169.27149 5.17425 2.21469 -168.88345 598.52071
|
|
5035.0000 -174.19948 -169.08642 5.11306 2.23777 -168.49144 631.09268
|
|
5040.0000 -173.71292 -167.68361 6.02931 2.28967 -167.60996 654.07364
|
|
5045.0000 -172.75240 -166.33495 6.41746 2.29937 -167.44519 634.31660
|
|
5050.0000 -173.10495 -166.54345 6.56149 2.32431 -167.02167 671.00932
|
|
5055.0000 -174.03098 -168.03377 5.99722 2.28958 -167.61149 613.67254
|
|
5060.0000 -172.98241 -167.09428 5.88813 2.31681 -167.14903 665.88405
|
|
5065.0000 -171.59239 -165.48443 6.10795 2.36329 -166.35957 663.37135
|
|
5070.0000 -173.08430 -165.60534 7.47897 2.37998 -166.07598 718.26918
|
|
5075.0000 -172.73060 -166.26445 6.46616 2.38387 -166.00991 710.68152
|
|
5080.0000 -173.40188 -166.65895 6.74292 2.30259 -167.39050 645.02616
|
|
5085.0000 -173.47923 -168.85325 4.62598 2.27156 -167.91761 640.34883
|
|
5090.0000 -174.49292 -168.44508 6.04784 2.23959 -168.46061 620.18044
|
|
5095.0000 -174.22241 -168.09911 6.12330 2.23707 -168.50338 649.03622
|
|
5100.0000 -173.85872 -167.90551 5.95321 2.26804 -167.97735 661.87779
|
|
5105.0000 -173.87964 -168.47458 5.40506 2.22989 -168.62531 626.42061
|
|
5110.0000 -173.32399 -167.00843 6.31556 2.28523 -167.68536 652.86502
|
|
5115.0000 -174.20336 -168.42218 5.78118 2.30610 -167.33096 665.60588
|
|
5120.0000 -173.49571 -168.28614 5.20957 2.25383 -168.21880 621.56764
|
|
5125.0000 -174.78327 -168.90064 5.88263 2.20735 -169.00822 597.50178
|
|
5130.0000 -172.63211 -166.65946 5.97265 2.26198 -168.08022 652.11707
|
|
5135.0000 -173.44125 -167.05829 6.38296 2.32995 -166.92589 673.89768
|
|
5140.0000 -173.05261 -167.48497 5.56764 2.26666 -168.00073 625.17475
|
|
5145.0000 -172.83509 -166.20902 6.62607 2.36681 -166.29969 700.76715
|
|
5150.0000 -172.72403 -166.73945 5.98458 2.37418 -166.17459 691.61924
|
|
5155.0000 -174.12000 -167.01084 7.10916 2.31310 -167.21202 674.47277
|
|
5160.0000 -174.72706 -168.63023 6.09683 2.25809 -168.14639 622.18305
|
|
5165.0000 -174.23191 -168.57801 5.65390 2.22291 -168.74381 606.83995
|
|
5170.0000 -173.98970 -167.75505 6.23464 2.25524 -168.19482 632.90827
|
|
5175.0000 -174.05330 -167.47927 6.57403 2.29571 -167.50741 664.46205
|
|
5180.0000 -174.88862 -168.06015 6.82848 2.31391 -167.19827 668.29402
|
|
5185.0000 -175.03574 -169.48019 5.55554 2.20319 -169.07880 622.57382
|
|
5190.0000 -174.86142 -169.49792 5.36350 2.16938 -169.65306 579.14620
|
|
5195.0000 -173.76264 -168.17066 5.59198 2.22930 -168.63544 621.05219
|
|
5200.0000 -173.01383 -167.58379 5.43004 2.25486 -168.20119 607.81121
|
|
5205.0000 -172.48926 -167.84536 4.64391 2.29110 -167.58561 632.04848
|
|
5210.0000 -173.61282 -168.03756 5.57526 2.27151 -167.91842 623.19356
|
|
5215.0000 -173.62956 -166.75863 6.87093 2.29293 -167.55457 648.75175
|
|
5220.0000 -173.68735 -168.46505 5.22229 2.28521 -167.68565 663.40070
|
|
5225.0000 -172.51727 -166.26668 6.25059 2.29064 -167.59358 650.66829
|
|
5230.0000 -174.08726 -168.42967 5.65759 2.30556 -167.34013 651.22425
|
|
5235.0000 -173.07936 -166.93752 6.14183 2.27964 -167.78030 645.11299
|
|
5240.0000 -174.26385 -167.80112 6.46273 2.30580 -167.33607 643.52283
|
|
5245.0000 -173.32730 -167.30882 6.01848 2.22698 -168.67470 597.90625
|
|
5250.0000 -173.80777 -167.57919 6.22858 2.30392 -167.36801 654.30040
|
|
FREEZING PROCESS: loop number 22 T-loop= 623.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 623.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.32908 -0.23864 2.02843
|
|
force_rgl> df(natom) 0.88129 -0.53726 -3.79539
|
|
5255.0000 -173.24995 -167.30213 5.94782 2.33334 -166.86821 661.98785
|
|
5260.0000 -173.32087 -167.70179 5.61907 2.28605 -167.67138 630.54948
|
|
5265.0000 -173.77337 -168.02283 5.75054 2.26386 -168.04843 600.25814
|
|
5270.0000 -173.85799 -167.21455 6.64343 2.27794 -167.80917 628.72677
|
|
5275.0000 -174.71907 -169.49634 5.22273 2.24969 -168.28901 629.96179
|
|
5280.0000 -173.41173 -168.47800 4.93374 2.22266 -168.74812 630.19764
|
|
5285.0000 -173.81357 -168.87905 4.93453 2.22181 -168.76265 600.45732
|
|
5290.0000 -174.45825 -169.15405 5.30421 2.20511 -169.04616 597.07291
|
|
5295.0000 -173.69068 -167.75479 5.93589 2.24220 -168.41619 624.93739
|
|
5300.0000 -174.26932 -167.66513 6.60420 2.26478 -168.03266 637.32414
|
|
5305.0000 -172.31132 -165.99475 6.31657 2.36225 -166.37724 681.60202
|
|
5310.0000 -172.31975 -165.92242 6.39733 2.36430 -166.34241 669.77989
|
|
5315.0000 -173.07438 -166.25420 6.82018 2.39907 -165.75176 706.77468
|
|
5320.0000 -173.99763 -168.45502 5.54261 2.29500 -167.51948 654.94309
|
|
5325.0000 -174.28562 -167.90089 6.38472 2.26479 -168.03254 648.45059
|
|
5330.0000 -173.49450 -167.65186 5.84264 2.28599 -167.67246 641.71183
|
|
5335.0000 -174.25801 -167.64691 6.61110 2.28182 -167.74327 636.72267
|
|
5340.0000 -173.83686 -167.56580 6.27106 2.28946 -167.61362 631.22793
|
|
5345.0000 -174.45187 -167.52625 6.92561 2.26449 -168.03763 630.25574
|
|
5350.0000 -173.19060 -166.92688 6.26372 2.29031 -167.59914 670.53086
|
|
5355.0000 -174.03161 -166.86768 7.16393 2.32636 -166.98672 682.80968
|
|
5360.0000 -174.07778 -168.91861 5.15918 2.25868 -168.13638 630.31393
|
|
5365.0000 -173.66463 -168.35092 5.31371 2.23314 -168.57017 608.97617
|
|
5370.0000 -174.75758 -167.80731 6.95027 2.28150 -167.74873 629.80182
|
|
5375.0000 -173.39298 -167.75122 5.64176 2.28505 -167.68845 663.03862
|
|
5380.0000 -173.51501 -167.72379 5.79122 2.27371 -167.88103 633.50742
|
|
5385.0000 -173.21149 -167.28233 5.92916 2.27775 -167.81249 649.95424
|
|
5390.0000 -172.97699 -166.64431 6.33268 2.35267 -166.53995 697.83708
|
|
5395.0000 -172.81329 -166.93866 5.87463 2.32837 -166.95273 679.25989
|
|
5400.0000 -173.06798 -166.48420 6.58378 2.32935 -166.93605 687.96376
|
|
5405.0000 -173.73821 -167.73058 6.00763 2.30022 -167.43081 659.76059
|
|
5410.0000 -173.70525 -167.19333 6.51192 2.32921 -166.93844 665.60472
|
|
5415.0000 -173.07572 -167.78819 5.28753 2.28058 -167.76438 648.58739
|
|
5420.0000 -174.50513 -168.80338 5.70175 2.25289 -168.23465 621.49472
|
|
5425.0000 -172.61711 -167.30488 5.31223 2.28382 -167.70931 645.61136
|
|
5430.0000 -173.33064 -166.90540 6.42524 2.30461 -167.35621 660.47444
|
|
5435.0000 -174.63024 -168.68257 5.94768 2.27370 -167.88121 652.14780
|
|
5440.0000 -173.09855 -168.24495 4.85360 2.22079 -168.77989 603.25148
|
|
5445.0000 -174.15227 -168.56949 5.58278 2.22321 -168.73881 591.18019
|
|
5450.0000 -174.85815 -169.61839 5.23976 2.21241 -168.92230 585.43928
|
|
5455.0000 -174.31998 -169.35680 4.96317 2.18388 -169.40687 553.31520
|
|
5460.0000 -173.57528 -168.52119 5.05408 2.23131 -168.60122 602.29187
|
|
5465.0000 -173.70967 -168.89893 4.81075 2.25184 -168.25250 617.49227
|
|
5470.0000 -174.39349 -168.44443 5.94906 2.19713 -169.18176 598.03046
|
|
5475.0000 -174.18209 -169.07013 5.11195 2.24562 -168.35817 635.28956
|
|
5480.0000 -174.32449 -168.34310 5.98139 2.23613 -168.51935 630.35329
|
|
5485.0000 -173.30893 -168.07546 5.23347 2.28416 -167.70362 659.10666
|
|
5490.0000 -174.12884 -167.72551 6.40333 2.25751 -168.15626 627.01239
|
|
5495.0000 -174.16872 -169.16674 5.00197 2.21627 -168.85672 630.82825
|
|
5500.0000 -174.88401 -168.97403 5.90998 2.19401 -169.23480 584.41789
|
|
FREEZING PROCESS: loop number 23 T-loop= 598.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 598.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -7.39299 -4.68926 2.52676
|
|
force_rgl> df(natom) -0.70835 -1.79762 0.60176
|
|
5505.0000 -174.11945 -169.64122 4.47822 2.19832 -169.16148 584.03688
|
|
5510.0000 -175.92962 -169.42292 6.50670 2.18771 -169.34175 610.33644
|
|
5515.0000 -175.44622 -169.71824 5.72798 2.15430 -169.90930 601.91084
|
|
5520.0000 -175.02353 -169.22881 5.79472 2.20171 -169.10405 610.26792
|
|
5525.0000 -174.49487 -169.32398 5.17090 2.18758 -169.34393 597.01123
|
|
5530.0000 -174.35282 -169.33996 5.01286 2.20858 -168.98730 591.71869
|
|
5535.0000 -174.50421 -169.17890 5.32531 2.18564 -169.37697 577.88939
|
|
5540.0000 -175.00631 -169.82053 5.18578 2.18567 -169.37641 578.40665
|
|
5545.0000 -174.02206 -167.86316 6.15890 2.21934 -168.80447 600.73033
|
|
5550.0000 -174.92428 -170.17743 4.74686 2.19579 -169.20451 576.55674
|
|
5555.0000 -174.89418 -169.75463 5.13955 2.16414 -169.74217 562.16542
|
|
5560.0000 -174.97267 -169.79175 5.18092 2.18008 -169.47139 583.19497
|
|
5565.0000 -175.35709 -170.45960 4.89748 2.13491 -170.23861 569.35336
|
|
5570.0000 -175.77915 -169.95308 5.82606 2.15029 -169.97739 575.80759
|
|
5575.0000 -174.51097 -168.63080 5.88017 2.16779 -169.68014 597.72309
|
|
5580.0000 -173.60681 -168.02225 5.58456 2.19724 -169.17986 615.05304
|
|
5585.0000 -174.77517 -169.46162 5.31354 2.20780 -169.00054 594.28449
|
|
5590.0000 -175.11975 -170.23361 4.88615 2.14419 -170.08097 554.89823
|
|
5595.0000 -173.90634 -169.04774 4.85860 2.15142 -169.95810 561.47473
|
|
5600.0000 -173.50435 -167.97800 5.52635 2.24670 -168.33985 596.26231
|
|
5605.0000 -173.85724 -168.72493 5.13231 2.25100 -168.26685 581.98389
|
|
5610.0000 -174.77516 -168.84337 5.93179 2.24910 -168.29912 617.16575
|
|
5615.0000 -174.74374 -169.24688 5.49687 2.19729 -169.17905 579.70397
|
|
5620.0000 -173.60055 -168.65388 4.94667 2.21836 -168.82118 600.89874
|
|
5625.0000 -173.76127 -168.22966 5.53161 2.24007 -168.45237 597.28419
|
|
5630.0000 -174.20010 -169.42236 4.77774 2.22098 -168.77674 592.35832
|
|
5635.0000 -174.33636 -168.93679 5.39957 2.21396 -168.89583 593.82687
|
|
5640.0000 -175.25533 -169.76856 5.48677 2.19435 -169.22900 569.74762
|
|
5645.0000 -174.76148 -169.38169 5.37978 2.17751 -169.51493 571.91309
|
|
5650.0000 -174.53430 -170.06697 4.46734 2.14478 -170.07100 555.64731
|
|
5655.0000 -174.40520 -170.02757 4.37763 2.19629 -169.19601 577.17531
|
|
5660.0000 -174.97649 -169.74038 5.23611 2.17092 -169.62689 563.80588
|
|
5665.0000 -175.52074 -170.54606 4.97468 2.14081 -170.13840 575.85465
|
|
5670.0000 -176.30863 -171.08602 5.22261 2.10737 -170.70641 527.13102
|
|
5675.0000 -175.55643 -170.57641 4.98002 2.10506 -170.74554 537.89625
|
|
5680.0000 -174.54265 -168.93937 5.60328 2.15889 -169.83131 575.33172
|
|
5685.0000 -175.20128 -170.01132 5.18996 2.16716 -169.69086 591.22930
|
|
5690.0000 -175.16263 -169.68009 5.48254 2.12582 -170.39290 545.88559
|
|
5695.0000 -174.77009 -169.42855 5.34154 2.17335 -169.58568 567.65864
|
|
5700.0000 -175.32495 -169.77399 5.55097 2.16142 -169.78824 576.69705
|
|
5705.0000 -174.99936 -169.95335 5.04602 2.11101 -170.64457 550.70449
|
|
5710.0000 -175.87684 -170.23227 5.64457 2.10853 -170.68667 533.15233
|
|
5715.0000 -175.65199 -170.60890 5.04309 2.14479 -170.07074 552.64915
|
|
5720.0000 -173.82953 -168.54842 5.28111 2.14867 -170.00482 568.65492
|
|
5725.0000 -175.86264 -169.42741 6.43523 2.20080 -169.11946 591.00141
|
|
5730.0000 -173.60489 -168.45495 5.14994 2.18141 -169.44873 591.11285
|
|
5735.0000 -174.50682 -169.76432 4.74251 2.20560 -169.03789 585.94388
|
|
5740.0000 -174.35951 -168.72978 5.62972 2.18486 -169.39008 569.07520
|
|
5745.0000 -174.52492 -169.79696 4.72796 2.17521 -169.55411 544.59293
|
|
5750.0000 -174.60919 -169.33193 5.27726 2.18899 -169.31995 568.95630
|
|
FREEZING PROCESS: loop number 24 T-loop= 573.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 573.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.01396 2.17474 1.07985
|
|
force_rgl> df(natom) -0.64462 -0.57911 2.83343
|
|
5755.0000 -175.09461 -170.07323 5.02137 2.13493 -170.23826 524.20967
|
|
5760.0000 -175.37016 -170.83798 4.53218 2.11263 -170.61696 504.43178
|
|
5765.0000 -175.26380 -169.86945 5.39436 2.11975 -170.49605 529.29332
|
|
5770.0000 -175.10851 -170.51063 4.59788 2.16392 -169.74590 572.18448
|
|
5775.0000 -175.45245 -171.12254 4.32991 2.07655 -171.22988 517.35534
|
|
5780.0000 -174.15420 -168.34921 5.80499 2.17769 -169.51199 591.53467
|
|
5785.0000 -174.92553 -170.01327 4.91226 2.20693 -169.01536 622.20379
|
|
5790.0000 -175.08734 -170.81142 4.27592 2.10328 -170.77585 555.16562
|
|
5795.0000 -176.75196 -171.42617 5.32579 2.07528 -171.25136 542.71454
|
|
5800.0000 -176.09205 -171.02631 5.06574 2.04589 -171.75050 529.04630
|
|
5805.0000 -174.93965 -170.05116 4.88848 2.08416 -171.10057 549.78088
|
|
5810.0000 -174.60275 -169.57820 5.02455 2.16410 -169.74285 600.37673
|
|
5815.0000 -174.71667 -169.47734 5.23933 2.18962 -169.30932 597.72033
|
|
5820.0000 -175.90470 -170.62899 5.27571 2.16541 -169.72058 565.43359
|
|
5825.0000 -174.35963 -168.64707 5.71255 2.13263 -170.27723 554.09563
|
|
5830.0000 -174.19139 -168.60761 5.58378 2.20604 -169.03049 590.14552
|
|
5835.0000 -174.84980 -168.89365 5.95615 2.24566 -168.35751 608.28345
|
|
5840.0000 -174.89717 -168.93821 5.95895 2.20864 -168.98635 596.83746
|
|
5845.0000 -174.35110 -169.57803 4.77306 2.19210 -169.26726 579.48569
|
|
5850.0000 -174.78382 -169.85349 4.93033 2.15599 -169.88046 567.65848
|
|
5855.0000 -175.27176 -169.87962 5.39213 2.15855 -169.83712 568.73915
|
|
5860.0000 -175.43389 -170.16253 5.27136 2.14911 -169.99736 568.72459
|
|
5865.0000 -175.56381 -170.91503 4.64878 2.11116 -170.64200 573.98045
|
|
5870.0000 -175.88837 -170.02406 5.86431 2.11723 -170.53892 581.41572
|
|
5875.0000 -173.99704 -169.38392 4.61312 2.12348 -170.43273 547.57980
|
|
5880.0000 -175.08275 -169.87340 5.20936 2.21195 -168.93011 625.12938
|
|
5885.0000 -174.48167 -169.98591 4.49577 2.18350 -169.41328 577.32180
|
|
5890.0000 -173.72068 -168.78424 4.93644 2.20189 -169.10086 579.08468
|
|
5895.0000 -174.40088 -169.69873 4.70215 2.19452 -169.22612 573.33576
|
|
5900.0000 -174.46415 -169.14749 5.31666 2.16136 -169.78931 539.82696
|
|
5905.0000 -173.52415 -168.67244 4.85170 2.20686 -169.01657 581.48499
|
|
5910.0000 -174.40034 -169.50388 4.89645 2.23384 -168.55818 583.27930
|
|
5915.0000 -174.32128 -169.02170 5.29958 2.17577 -169.54463 558.67636
|
|
5920.0000 -174.86564 -170.03663 4.82901 2.19173 -169.27341 582.92434
|
|
5925.0000 -174.43271 -169.56090 4.87182 2.19195 -169.26979 580.90487
|
|
5930.0000 -174.02713 -168.27845 5.74868 2.22080 -168.77978 579.37125
|
|
5935.0000 -172.80486 -167.78057 5.02429 2.28843 -167.63112 639.82187
|
|
5940.0000 -173.49526 -168.33676 5.15850 2.25090 -168.26854 622.79998
|
|
5945.0000 -174.24789 -169.59708 4.65081 2.17510 -169.55587 559.41436
|
|
5950.0000 -173.78822 -169.04713 4.74109 2.20030 -169.12785 584.29262
|
|
5955.0000 -173.58985 -168.38670 5.20315 2.26582 -168.01500 594.90161
|
|
5960.0000 -173.47825 -168.39086 5.08739 2.24147 -168.42870 612.09098
|
|
5965.0000 -174.20175 -169.11593 5.08582 2.20903 -168.97967 603.08682
|
|
5970.0000 -174.58379 -168.64455 5.93924 2.22000 -168.79327 610.07614
|
|
5975.0000 -174.05579 -168.82804 5.22775 2.22305 -168.74153 598.03002
|
|
5980.0000 -175.21425 -169.73375 5.48050 2.21619 -168.85802 589.76348
|
|
5985.0000 -174.28993 -169.48980 4.80013 2.18910 -169.31809 580.49409
|
|
5990.0000 -173.81764 -168.84943 4.96821 2.20589 -169.03302 599.86690
|
|
5995.0000 -173.96226 -168.67176 5.29051 2.21020 -168.95982 580.40997
|
|
6000.0000 -174.52297 -169.53758 4.98539 2.25761 -168.15454 620.63275
|
|
FREEZING PROCESS: loop number 25 T-loop= 548.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 548.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.93935 2.82611 -0.83921
|
|
force_rgl> df(natom) -1.28165 -1.10899 1.49771
|
|
6005.0000 -175.36230 -170.72249 4.63980 2.13138 -170.29852 528.24611
|
|
6010.0000 -175.68465 -170.90267 4.78199 2.11945 -170.50119 523.47687
|
|
6015.0000 -175.96175 -171.92869 4.03306 2.05662 -171.56840 499.37600
|
|
6020.0000 -175.78901 -171.01200 4.77701 2.04966 -171.68654 497.15774
|
|
6025.0000 -174.95165 -171.47787 3.47378 2.09780 -170.86888 520.99846
|
|
6030.0000 -176.18870 -172.42759 3.76111 2.04833 -171.70915 457.63272
|
|
6035.0000 -175.65591 -171.62316 4.03275 2.04137 -171.82736 469.47655
|
|
6040.0000 -175.62190 -170.62578 4.99612 2.06576 -171.41302 500.09425
|
|
6045.0000 -175.95849 -170.66255 5.29594 2.12339 -170.43420 534.49151
|
|
6050.0000 -176.10294 -171.29517 4.80777 2.08611 -171.06751 503.10936
|
|
6055.0000 -175.79695 -171.63856 4.15839 2.07570 -171.24418 515.94825
|
|
6060.0000 -175.22259 -169.94175 5.28084 2.08082 -171.15733 513.52115
|
|
6065.0000 -174.71299 -169.27303 5.43996 2.14813 -170.01399 564.05801
|
|
6070.0000 -174.59647 -170.01935 4.57712 2.19129 -169.28094 577.03690
|
|
6075.0000 -175.58961 -170.99293 4.59668 2.13467 -170.24259 522.39392
|
|
6080.0000 -175.46235 -170.79940 4.66295 2.12869 -170.34415 534.94565
|
|
6085.0000 -174.75393 -170.31909 4.43483 2.10294 -170.78164 523.19491
|
|
6090.0000 -175.75375 -171.45603 4.29772 2.10685 -170.71516 506.59081
|
|
6095.0000 -174.90233 -170.46149 4.44083 2.09896 -170.84916 506.69795
|
|
6100.0000 -174.85155 -170.23827 4.61329 2.10648 -170.72145 518.37837
|
|
6105.0000 -175.54164 -169.59953 5.94211 2.18663 -169.36016 596.28712
|
|
6110.0000 -174.88336 -169.23142 5.65193 2.18805 -169.33597 586.33529
|
|
6115.0000 -175.26210 -170.94389 4.31821 2.12554 -170.39780 541.55862
|
|
6120.0000 -175.37668 -170.07932 5.29736 2.14945 -169.99156 565.34105
|
|
6125.0000 -174.01523 -168.99870 5.01652 2.17500 -169.55762 552.77684
|
|
6130.0000 -173.89246 -168.90488 4.98758 2.23469 -168.54381 609.77473
|
|
6135.0000 -174.65510 -168.94467 5.71042 2.21817 -168.82440 588.23197
|
|
6140.0000 -174.00560 -169.36943 4.63617 2.19925 -169.14580 566.49968
|
|
6145.0000 -174.91800 -169.90630 5.01170 2.17161 -169.61515 553.03804
|
|
6150.0000 -174.42305 -169.68870 4.73435 2.15215 -169.94570 541.73607
|
|
6155.0000 -174.98769 -170.96170 4.02599 2.15122 -169.96151 534.75648
|
|
6160.0000 -174.46130 -170.20756 4.25374 2.10729 -170.70775 511.92864
|
|
6165.0000 -175.18417 -169.89053 5.29364 2.13551 -170.22836 537.91082
|
|
6170.0000 -175.17823 -169.91402 5.26421 2.17603 -169.54023 587.59736
|
|
6175.0000 -175.02428 -170.52040 4.50388 2.13839 -170.17945 557.67625
|
|
6180.0000 -173.80057 -169.68418 4.11639 2.14655 -170.04091 558.29664
|
|
6185.0000 -175.46230 -170.48091 4.98139 2.15898 -169.82968 568.66423
|
|
6190.0000 -175.56524 -170.92337 4.64187 2.10998 -170.66208 528.51328
|
|
6195.0000 -175.50811 -170.92429 4.58381 2.10714 -170.71033 544.48819
|
|
6200.0000 -174.86871 -170.92295 3.94576 2.09559 -170.90638 540.26286
|
|
6205.0000 -175.92474 -170.46596 5.45878 2.12950 -170.33052 586.22771
|
|
6210.0000 -175.61138 -170.67784 4.93353 2.09587 -170.90161 550.06807
|
|
6215.0000 -176.36530 -171.02457 5.34073 2.10410 -170.76182 574.49232
|
|
6220.0000 -176.76541 -171.67290 5.09251 2.07566 -171.24489 541.96808
|
|
6225.0000 -177.08967 -171.47416 5.61551 2.07837 -171.19887 552.58389
|
|
6230.0000 -175.63470 -170.50277 5.13193 2.07908 -171.18677 539.39911
|
|
6235.0000 -175.31398 -170.91631 4.39767 2.11750 -170.53421 563.60020
|
|
6240.0000 -175.88248 -170.88669 4.99579 2.07541 -171.24918 552.78113
|
|
6245.0000 -175.96135 -170.90753 5.05383 2.08707 -171.05105 547.12681
|
|
6250.0000 -176.50669 -171.75412 4.75257 2.04237 -171.81033 512.26522
|
|
FREEZING PROCESS: loop number 26 T-loop= 523.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 523.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.06322 -0.62650 0.92565
|
|
force_rgl> df(natom) -2.48369 4.40208 0.41040
|
|
6255.0000 -176.03117 -171.37462 4.65655 2.03161 -171.99312 496.69595
|
|
6260.0000 -176.67103 -171.95368 4.71735 2.05808 -171.54357 510.65315
|
|
6265.0000 -176.70978 -172.41042 4.29937 2.01507 -172.27407 494.94379
|
|
6270.0000 -176.45076 -172.02564 4.42512 2.02398 -172.12277 506.69263
|
|
6275.0000 -176.44596 -171.77793 4.66802 2.02948 -172.02925 511.25429
|
|
6280.0000 -176.19116 -171.61063 4.58053 2.04146 -171.82582 509.44251
|
|
6285.0000 -176.07917 -171.25733 4.82184 2.05912 -171.52587 535.87151
|
|
6290.0000 -175.50004 -170.56346 4.93657 2.08834 -171.02961 557.17954
|
|
6295.0000 -176.58958 -171.88578 4.70380 2.04558 -171.75591 526.62042
|
|
6300.0000 -176.48322 -172.53662 3.94660 2.02395 -172.12315 505.57940
|
|
6305.0000 -176.14855 -171.49136 4.65719 2.04349 -171.79131 518.73254
|
|
6310.0000 -175.88772 -171.27607 4.61166 2.04763 -171.72101 511.19140
|
|
6315.0000 -175.53892 -170.74802 4.79090 2.11432 -170.58827 553.70224
|
|
6320.0000 -175.37313 -171.40866 3.96447 2.07075 -171.32840 520.80000
|
|
6325.0000 -176.07556 -171.26531 4.81025 2.07625 -171.23498 505.01378
|
|
6330.0000 -176.02296 -171.50892 4.51404 2.07029 -171.33616 494.14206
|
|
6335.0000 -176.17513 -171.71829 4.45684 2.07585 -171.24165 509.25292
|
|
6340.0000 -176.71655 -172.60807 4.10848 2.04441 -171.77577 492.71965
|
|
6345.0000 -175.60293 -171.74748 3.85545 2.02521 -172.10186 468.99814
|
|
6350.0000 -175.64143 -171.64455 3.99688 2.05564 -171.58493 472.67278
|
|
6355.0000 -175.79334 -172.11437 3.67897 2.04792 -171.71617 470.78196
|
|
6360.0000 -176.91392 -171.59430 5.31962 2.05825 -171.54056 496.18723
|
|
6365.0000 -175.10878 -170.33876 4.77003 2.07259 -171.29701 541.07099
|
|
6370.0000 -174.84582 -169.98578 4.86004 2.12987 -170.32414 553.30727
|
|
6375.0000 -176.16716 -171.08678 5.08038 2.12714 -170.37049 552.80006
|
|
6380.0000 -175.76083 -170.73271 5.02811 2.10836 -170.68950 524.70459
|
|
6385.0000 -175.50065 -170.36417 5.13648 2.11540 -170.56993 533.59864
|
|
6390.0000 -174.86194 -170.11303 4.74891 2.13363 -170.26032 544.25641
|
|
6395.0000 -175.26423 -170.52606 4.73817 2.12315 -170.43836 524.56731
|
|
6400.0000 -175.73128 -170.85233 4.87895 2.11188 -170.62973 543.35400
|
|
6405.0000 -174.97580 -170.59594 4.37986 2.11396 -170.59437 542.14049
|
|
6410.0000 -176.28829 -171.32453 4.96376 2.07288 -171.29219 497.88186
|
|
6415.0000 -175.89051 -171.48393 4.40658 2.07290 -171.29176 517.33469
|
|
6420.0000 -175.28736 -170.40772 4.87964 2.08782 -171.03845 525.14981
|
|
6425.0000 -175.95906 -171.15499 4.80406 2.08618 -171.06623 515.77168
|
|
6430.0000 -175.68111 -170.86071 4.82040 2.06171 -171.48188 474.34344
|
|
6435.0000 -175.99196 -171.71966 4.27230 2.09426 -170.92901 516.44395
|
|
6440.0000 -176.57473 -171.61936 4.95537 2.05125 -171.65946 495.07946
|
|
6445.0000 -175.64896 -171.71051 3.93845 2.04513 -171.76345 492.64032
|
|
6450.0000 -175.04739 -170.33993 4.70746 2.09786 -170.86789 526.15416
|
|
6455.0000 -175.10343 -170.51248 4.59095 2.13615 -170.21744 538.52196
|
|
6460.0000 -175.96303 -171.05196 4.91108 2.08081 -171.15738 515.82901
|
|
6465.0000 -174.94843 -170.88641 4.06202 2.09680 -170.88585 528.92912
|
|
6470.0000 -174.56291 -169.75115 4.81176 2.14138 -170.12874 543.89424
|
|
6475.0000 -175.25675 -170.42989 4.82685 2.15452 -169.90557 559.60197
|
|
6480.0000 -175.81522 -172.13077 3.68445 2.07393 -171.27435 499.33161
|
|
6485.0000 -176.24353 -171.38361 4.85993 2.05536 -171.58972 479.25984
|
|
6490.0000 -176.59169 -171.94243 4.64927 2.04400 -171.78275 476.28093
|
|
6495.0000 -176.27797 -172.04212 4.23585 2.03007 -172.01929 470.95683
|
|
6500.0000 -175.47243 -171.33785 4.13457 2.04393 -171.78381 496.30082
|
|
FREEZING PROCESS: loop number 27 T-loop= 498.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 498.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.58140 -3.99945 1.26656
|
|
force_rgl> df(natom) -0.39422 -0.75015 1.95163
|
|
6505.0000 -175.30401 -170.22951 5.07451 2.11226 -170.62328 539.85130
|
|
6510.0000 -176.23200 -171.98196 4.25003 2.07942 -171.18105 497.03558
|
|
6515.0000 -176.80269 -173.06773 3.73496 2.00531 -172.43979 436.14875
|
|
6520.0000 -175.47837 -171.41870 4.05966 2.01858 -172.21449 466.29696
|
|
6525.0000 -177.13748 -173.04356 4.09392 1.99706 -172.58002 451.05460
|
|
6530.0000 -176.49034 -171.51866 4.97167 1.99307 -172.64773 452.29431
|
|
6535.0000 -175.90482 -171.47749 4.42733 2.05134 -171.65808 481.24801
|
|
6540.0000 -175.45706 -171.06181 4.39525 2.06449 -171.43463 507.07773
|
|
6545.0000 -175.33733 -170.96328 4.37406 2.09930 -170.84345 505.67322
|
|
6550.0000 -175.38257 -170.83019 4.55238 2.10042 -170.82437 501.89327
|
|
6555.0000 -175.69673 -171.05048 4.64625 2.08378 -171.10709 504.93652
|
|
6560.0000 -176.67326 -171.49286 5.18040 2.06173 -171.48146 508.67369
|
|
6565.0000 -176.26765 -170.87037 5.39728 2.06482 -171.42913 524.61353
|
|
6570.0000 -176.11663 -171.72246 4.39416 2.06964 -171.34722 520.19176
|
|
6575.0000 -176.65457 -171.26833 5.38624 2.05554 -171.58665 532.11244
|
|
6580.0000 -176.55552 -170.99436 5.56116 2.07231 -171.30184 536.73921
|
|
6585.0000 -176.49794 -171.55894 4.93900 2.05177 -171.65067 524.43315
|
|
6590.0000 -176.98801 -171.67190 5.31611 2.05136 -171.65761 530.00934
|
|
6595.0000 -175.71157 -171.33602 4.37554 2.05195 -171.64770 491.38390
|
|
6600.0000 -175.10345 -170.76292 4.34053 2.07328 -171.28529 499.09454
|
|
6605.0000 -175.40793 -170.42641 4.98152 2.09560 -170.90631 508.77028
|
|
6610.0000 -176.27957 -171.85014 4.42944 2.09375 -170.93772 531.20272
|
|
6615.0000 -176.77020 -172.00132 4.76888 2.05638 -171.57241 520.24847
|
|
6620.0000 -177.34955 -172.32821 5.02134 2.05770 -171.54995 510.02731
|
|
6625.0000 -176.65769 -172.44262 4.21507 2.01551 -172.26661 478.59086
|
|
6630.0000 -176.69116 -172.59106 4.10009 1.99322 -172.64512 464.04667
|
|
6635.0000 -176.82951 -172.24178 4.58773 2.01051 -172.35158 471.63192
|
|
6640.0000 -177.01158 -172.94604 4.06555 2.01662 -172.24772 481.50245
|
|
6645.0000 -176.91909 -172.78366 4.13543 1.99859 -172.55391 476.37727
|
|
6650.0000 -176.65303 -172.81948 3.83355 2.00738 -172.40460 469.06689
|
|
6655.0000 -176.60142 -172.11411 4.48731 2.00754 -172.40201 463.85690
|
|
6660.0000 -176.18089 -171.56238 4.61852 2.03839 -171.87789 498.90349
|
|
6665.0000 -176.51102 -171.87861 4.63240 2.04481 -171.76895 504.31820
|
|
6670.0000 -176.69970 -171.95616 4.74355 2.03955 -171.85821 510.37280
|
|
6675.0000 -175.46737 -170.39922 5.06815 2.07434 -171.26727 534.57864
|
|
6680.0000 -176.25690 -171.65168 4.60521 2.03682 -171.90469 515.30363
|
|
6685.0000 -176.09838 -170.92716 5.17122 2.06246 -171.46915 541.35914
|
|
6690.0000 -177.47295 -173.67523 3.79771 2.00071 -172.51793 470.76328
|
|
6695.0000 -176.69882 -172.02354 4.67527 1.96157 -173.18281 429.36145
|
|
6700.0000 -176.54121 -172.07050 4.47072 2.04343 -171.79231 505.78263
|
|
6705.0000 -176.03196 -171.19596 4.83600 2.03393 -171.95379 487.43625
|
|
6710.0000 -175.60719 -170.55453 5.05266 2.08650 -171.06076 553.40674
|
|
6715.0000 -176.15642 -171.50808 4.64835 2.08807 -171.03409 545.54549
|
|
6720.0000 -176.19140 -171.88978 4.30162 2.03835 -171.87865 494.92192
|
|
6725.0000 -175.96591 -171.89126 4.07465 2.04876 -171.70184 480.52422
|
|
6730.0000 -176.38052 -171.88868 4.49184 2.03774 -171.88895 500.28743
|
|
6735.0000 -176.31298 -171.63645 4.67652 2.04648 -171.74054 511.77233
|
|
6740.0000 -176.01683 -171.59344 4.42339 2.04447 -171.77475 493.58438
|
|
6745.0000 -175.69823 -170.96139 4.73683 2.06548 -171.41781 517.94756
|
|
6750.0000 -175.87462 -170.61347 5.26115 2.13210 -170.28623 567.21849
|
|
FREEZING PROCESS: loop number 28 T-loop= 473.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 473.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.08281 0.07800 0.83245
|
|
force_rgl> df(natom) -0.35646 1.73798 2.09867
|
|
6755.0000 -176.36742 -171.37246 4.99496 2.10890 -170.68041 559.60137
|
|
6760.0000 -175.66330 -171.53664 4.12665 2.06934 -171.35235 541.01504
|
|
6765.0000 -176.28134 -171.84139 4.43996 2.06539 -171.41940 525.98262
|
|
6770.0000 -177.18764 -173.24710 3.94054 1.97281 -172.99177 454.05084
|
|
6775.0000 -177.08183 -173.18280 3.89902 1.99665 -172.58694 470.92891
|
|
6780.0000 -177.06755 -172.57319 4.49436 1.95383 -173.31416 441.74206
|
|
6785.0000 -176.53011 -172.65536 3.87475 1.96285 -173.16106 463.07117
|
|
6790.0000 -176.75135 -171.95155 4.79980 2.01675 -172.24544 501.85667
|
|
6795.0000 -175.93957 -172.51475 3.42482 2.02684 -172.07407 503.46404
|
|
6800.0000 -176.80438 -171.89673 4.90765 2.01191 -172.32769 474.48249
|
|
6805.0000 -176.49441 -172.50950 3.98490 2.01523 -172.27127 488.52982
|
|
6810.0000 -176.53602 -172.18991 4.34611 1.98098 -172.85306 454.65662
|
|
6815.0000 -176.88159 -172.18154 4.70004 2.02499 -172.10554 502.08863
|
|
6820.0000 -176.82086 -172.78805 4.03281 2.00503 -172.44453 491.11142
|
|
6825.0000 -177.14540 -172.57633 4.56906 2.00061 -172.51966 453.62593
|
|
6830.0000 -177.27290 -173.00979 4.26311 1.95632 -173.27190 444.00919
|
|
6835.0000 -177.61340 -172.77672 4.83668 1.97569 -172.94295 465.17634
|
|
6840.0000 -176.87424 -172.57914 4.29510 1.99194 -172.66699 471.73651
|
|
6845.0000 -177.09425 -172.61613 4.47812 2.00896 -172.37787 485.02308
|
|
6850.0000 -177.21569 -172.57639 4.63930 2.00028 -172.52532 479.00633
|
|
6855.0000 -178.15121 -173.77013 4.38108 1.99697 -172.58150 469.22880
|
|
6860.0000 -176.80901 -172.94638 3.86263 1.96048 -173.20123 436.33754
|
|
6865.0000 -177.87644 -173.64574 4.23071 1.98085 -172.85529 473.93021
|
|
6870.0000 -177.52184 -173.11049 4.41135 1.95355 -173.31903 439.87056
|
|
6875.0000 -177.07215 -172.68738 4.38478 1.98430 -172.79668 466.99994
|
|
6880.0000 -176.53085 -172.97406 3.55679 2.00290 -172.48082 476.60281
|
|
6885.0000 -176.65389 -171.76794 4.88596 2.00013 -172.52775 492.57260
|
|
6890.0000 -177.40989 -173.03627 4.37362 2.00899 -172.37737 486.64644
|
|
6895.0000 -176.86134 -172.85567 4.00567 1.98371 -172.80674 472.82623
|
|
6900.0000 -176.28583 -172.07812 4.20771 1.98124 -172.84870 459.80040
|
|
6905.0000 -177.44218 -172.18502 5.25717 2.03036 -172.01442 505.01411
|
|
6910.0000 -176.52099 -171.91047 4.61052 2.04071 -171.83859 513.31935
|
|
6915.0000 -176.58368 -173.45874 3.12494 1.99413 -172.62965 467.37317
|
|
6920.0000 -176.11698 -171.69861 4.41837 2.02458 -172.11250 494.32125
|
|
6925.0000 -177.02158 -172.80513 4.21645 2.02783 -172.05734 483.11768
|
|
6930.0000 -175.84096 -172.23415 3.60681 2.01808 -172.22294 471.96790
|
|
6935.0000 -177.33270 -173.22354 4.10916 1.99241 -172.65886 441.83585
|
|
6940.0000 -176.81784 -173.02782 3.79001 1.94602 -173.44693 434.03668
|
|
6945.0000 -177.84442 -172.79787 5.04655 1.97329 -172.98366 450.05987
|
|
6950.0000 -177.41299 -173.03887 4.37411 1.96837 -173.06731 470.31899
|
|
6955.0000 -177.33046 -172.72369 4.60678 1.97025 -173.03528 480.40768
|
|
6960.0000 -177.89245 -172.97712 4.91533 1.98791 -172.73534 490.87473
|
|
6965.0000 -176.85804 -172.55320 4.30484 1.98637 -172.76150 489.36391
|
|
6970.0000 -176.71548 -172.49897 4.21651 1.99865 -172.55296 504.86872
|
|
6975.0000 -176.11933 -171.92766 4.19167 2.00454 -172.45293 504.42914
|
|
6980.0000 -176.78333 -172.34631 4.43702 1.98989 -172.70181 497.50172
|
|
6985.0000 -177.00522 -172.64150 4.36372 2.01097 -172.34369 499.88807
|
|
6990.0000 -177.40458 -172.67691 4.72767 1.97874 -172.89118 459.42726
|
|
6995.0000 -177.02653 -171.90405 5.12249 2.02817 -172.05152 507.05156
|
|
7000.0000 -176.91944 -171.80211 5.11733 2.07244 -171.29962 530.57054
|
|
FREEZING PROCESS: loop number 29 T-loop= 448.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 448.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.35744 -1.00449 -2.89813
|
|
force_rgl> df(natom) -0.17534 -0.45595 1.25180
|
|
7005.0000 -175.91739 -171.78463 4.13275 2.05987 -171.51309 518.96926
|
|
7010.0000 -177.69010 -173.93222 3.75788 1.98420 -172.79844 469.37302
|
|
7015.0000 -176.99039 -172.62789 4.36250 1.94529 -173.45930 445.10431
|
|
7020.0000 -177.40836 -173.75204 3.65632 1.94717 -173.42729 436.32925
|
|
7025.0000 -177.60367 -173.43733 4.16634 1.92648 -173.77876 423.81059
|
|
7030.0000 -177.27301 -173.69612 3.57689 1.94934 -173.39044 451.42909
|
|
7035.0000 -177.67198 -173.09604 4.57595 1.93628 -173.61231 441.34271
|
|
7040.0000 -176.85251 -172.86549 3.98702 1.99014 -172.69741 507.17345
|
|
7045.0000 -178.03353 -173.97320 4.06032 1.95582 -173.28036 475.61204
|
|
7050.0000 -178.31576 -173.86912 4.44664 1.91286 -174.01009 440.55982
|
|
7055.0000 -177.60323 -173.36151 4.24172 1.91966 -173.89462 447.42145
|
|
7060.0000 -177.85264 -173.41648 4.43615 1.94486 -173.46665 464.85647
|
|
7065.0000 -177.72872 -174.02194 3.70678 1.94412 -173.47908 469.19390
|
|
7070.0000 -178.20203 -174.40820 3.79383 1.88238 -174.52779 416.77690
|
|
7075.0000 -178.28833 -174.68213 3.60620 1.86269 -174.86222 404.47334
|
|
7080.0000 -178.58123 -174.54811 4.03312 1.89432 -174.32500 431.28275
|
|
7085.0000 -178.50185 -174.69029 3.81156 1.86374 -174.84447 404.51872
|
|
7090.0000 -178.16668 -174.45610 3.71058 1.88330 -174.51224 425.26079
|
|
7095.0000 -178.25875 -174.24783 4.01091 1.91379 -173.99422 441.83879
|
|
7100.0000 -178.13026 -174.36474 3.76552 1.86972 -174.74275 410.10702
|
|
7105.0000 -177.46438 -173.30859 4.15579 1.93800 -173.58311 464.98464
|
|
7110.0000 -178.57737 -174.49470 4.08266 1.93254 -173.67585 464.96851
|
|
7115.0000 -177.56588 -173.67880 3.88708 1.92565 -173.79291 460.50921
|
|
7120.0000 -177.06582 -173.00627 4.05954 1.93736 -173.59395 452.71028
|
|
7125.0000 -177.89922 -173.77736 4.12185 1.94055 -173.53980 471.14391
|
|
7130.0000 -178.88741 -173.93555 4.95186 1.91449 -173.98244 448.78918
|
|
7135.0000 -177.33542 -173.39237 3.94305 1.95898 -173.22677 478.33275
|
|
7140.0000 -177.52759 -173.72351 3.80407 1.94228 -173.51043 454.42581
|
|
7145.0000 -178.60361 -174.38317 4.22044 1.91434 -173.98502 442.69760
|
|
7150.0000 -177.67134 -172.94462 4.72672 1.93938 -173.55958 466.05096
|
|
7155.0000 -177.65248 -173.52041 4.13207 1.96665 -173.09654 493.90035
|
|
7160.0000 -178.27540 -174.30086 3.97454 1.91357 -173.99803 438.37147
|
|
7165.0000 -178.21979 -173.96698 4.25281 1.90807 -174.09139 438.12808
|
|
7170.0000 -178.25364 -174.13252 4.12112 1.90505 -174.14274 436.22293
|
|
7175.0000 -177.98166 -173.86069 4.12097 1.94262 -173.50457 465.95186
|
|
7180.0000 -177.67803 -173.61534 4.06270 1.93315 -173.66546 463.38502
|
|
7185.0000 -177.66996 -173.52661 4.14334 1.94640 -173.44038 469.16103
|
|
7190.0000 -178.47278 -174.84280 3.62999 1.89506 -174.31243 427.74238
|
|
7195.0000 -177.60124 -173.91454 3.68670 1.88534 -174.47748 424.43357
|
|
7200.0000 -178.13609 -174.49806 3.63804 1.90186 -174.19696 436.83591
|
|
7205.0000 -177.72927 -173.32365 4.40562 1.91736 -173.93360 448.70698
|
|
7210.0000 -177.98848 -173.97474 4.01374 1.94073 -173.53675 466.16939
|
|
7215.0000 -177.78291 -172.85781 4.92510 1.94354 -173.48903 463.72074
|
|
7220.0000 -177.51475 -173.40114 4.11362 1.96105 -173.19165 468.83320
|
|
7225.0000 -177.73651 -173.71732 4.01919 1.95547 -173.28629 467.46935
|
|
7230.0000 -177.37739 -172.71780 4.65958 1.96689 -173.09234 486.80800
|
|
7235.0000 -178.17732 -173.90966 4.26766 1.99103 -172.68241 510.21495
|
|
7240.0000 -177.26020 -173.14787 4.11233 1.93677 -173.60396 461.82934
|
|
7245.0000 -177.67222 -173.91907 3.75315 1.93551 -173.62544 454.15416
|
|
7250.0000 -177.89108 -174.08038 3.81070 1.92089 -173.87367 432.62620
|
|
FREEZING PROCESS: loop number 30 T-loop= 423.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 423.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.01119 -0.41530 -0.75465
|
|
force_rgl> df(natom) 0.09032 -2.66586 -0.69560
|
|
7255.0000 -177.92854 -174.53393 3.39461 1.90136 -174.20549 432.47065
|
|
7260.0000 -178.67874 -174.74909 3.92964 1.88444 -174.49272 422.08057
|
|
7265.0000 -178.53245 -175.38103 3.15142 1.85417 -175.00691 392.00020
|
|
7270.0000 -178.89984 -175.36258 3.53726 1.84440 -175.17295 393.89399
|
|
7275.0000 -178.50554 -175.25528 3.25026 1.82898 -175.43482 376.49076
|
|
7280.0000 -178.19502 -174.26516 3.92986 1.86463 -174.82919 406.79152
|
|
7285.0000 -178.07651 -174.02687 4.04964 1.90212 -174.19259 435.17298
|
|
7290.0000 -178.00184 -173.59964 4.40220 1.94025 -173.54482 462.80173
|
|
7295.0000 -177.63170 -173.34440 4.28730 1.95126 -173.35795 474.32002
|
|
7300.0000 -178.02306 -173.70625 4.31681 1.95402 -173.31098 477.09096
|
|
7305.0000 -179.04656 -174.78469 4.26187 1.89524 -174.30940 433.66051
|
|
7310.0000 -178.05215 -174.35448 3.69767 1.88833 -174.42673 420.56334
|
|
7315.0000 -178.41083 -174.22909 4.18173 1.88337 -174.51106 418.82889
|
|
7320.0000 -177.81991 -174.49589 3.32402 1.87966 -174.57397 413.70119
|
|
7325.0000 -178.65234 -174.47951 4.17283 1.88666 -174.45505 423.18867
|
|
7330.0000 -178.59166 -174.54802 4.04364 1.86210 -174.87221 396.43087
|
|
7335.0000 -178.84700 -175.21405 3.63294 1.83974 -175.25202 376.36213
|
|
7340.0000 -179.08970 -175.46556 3.62414 1.84620 -175.14234 384.50906
|
|
7345.0000 -178.12203 -174.27073 3.85130 1.86919 -174.75178 413.57254
|
|
7350.0000 -178.04708 -173.67210 4.37498 1.91622 -173.95302 439.46617
|
|
7355.0000 -178.33219 -174.27969 4.05249 1.91100 -174.04173 431.10804
|
|
7360.0000 -178.37820 -174.07331 4.30489 1.89048 -174.39027 406.97951
|
|
7365.0000 -178.42697 -174.62073 3.80625 1.91493 -173.97488 435.72430
|
|
7370.0000 -177.94123 -174.15552 3.78571 1.89849 -174.25412 430.76435
|
|
7375.0000 -177.99173 -174.23501 3.75671 1.90015 -174.22592 435.45619
|
|
7380.0000 -178.27957 -174.43502 3.84455 1.88599 -174.46642 406.28189
|
|
7385.0000 -177.36119 -173.47934 3.88185 1.90562 -174.13302 414.13288
|
|
7390.0000 -178.20511 -174.32131 3.88380 1.90809 -174.09117 428.19504
|
|
7395.0000 -178.18167 -175.07861 3.10306 1.85895 -174.92578 385.30287
|
|
7400.0000 -178.22244 -174.25307 3.96937 1.85178 -175.04759 382.36781
|
|
7405.0000 -178.36952 -174.89689 3.47263 1.89450 -174.32198 417.91451
|
|
7410.0000 -178.59578 -175.07455 3.52123 1.86676 -174.79317 394.82711
|
|
7415.0000 -178.63800 -174.98097 3.65703 1.85546 -174.98505 392.95736
|
|
7420.0000 -178.21653 -174.81085 3.40568 1.88997 -174.39884 416.30258
|
|
7425.0000 -178.38775 -174.25363 4.13412 1.88433 -174.49460 420.85938
|
|
7430.0000 -178.37063 -174.90307 3.46756 1.89169 -174.36968 426.92882
|
|
7435.0000 -178.69749 -174.74730 3.95019 1.87541 -174.64626 407.90369
|
|
7440.0000 -179.03207 -175.63864 3.39343 1.82233 -175.54774 363.32214
|
|
7445.0000 -178.80091 -175.33140 3.46952 1.84320 -175.19332 385.16781
|
|
7450.0000 -178.70367 -175.16353 3.54013 1.85051 -175.06910 394.98160
|
|
7455.0000 -178.97728 -175.15950 3.81777 1.84616 -175.14300 384.50180
|
|
7460.0000 -178.59927 -174.52565 4.07363 1.87132 -174.71557 412.38064
|
|
7465.0000 -178.61797 -174.92417 3.69380 1.87090 -174.72285 413.42833
|
|
7470.0000 -178.62177 -174.84873 3.77303 1.88618 -174.46320 416.07425
|
|
7475.0000 -178.33305 -174.79557 3.53747 1.86062 -174.89737 403.87172
|
|
7480.0000 -177.57508 -174.66000 2.91508 1.86732 -174.78350 400.07165
|
|
7485.0000 -178.38986 -174.34107 4.04878 1.86458 -174.83008 400.64373
|
|
7490.0000 -178.50519 -174.53650 3.96870 1.88597 -174.46674 421.96175
|
|
7495.0000 -177.92609 -174.43787 3.48822 1.87426 -174.66565 414.98449
|
|
7500.0000 -177.71704 -174.30894 3.40810 1.89473 -174.31795 424.82090
|
|
FREEZING PROCESS: loop number 31 T-loop= 398.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 398.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.10547 2.21929 1.88619
|
|
force_rgl> df(natom) 0.12602 -0.44392 0.94184
|
|
7505.0000 -178.38177 -175.01731 3.36445 1.88546 -174.47554 422.53622
|
|
7510.0000 -177.91870 -174.06249 3.85620 1.86346 -174.84922 409.87169
|
|
7515.0000 -178.70553 -175.09109 3.61444 1.88621 -174.46275 420.36077
|
|
7520.0000 -178.72460 -175.01837 3.70623 1.84975 -175.08200 396.10142
|
|
7525.0000 -178.96557 -175.66755 3.29802 1.84455 -175.17025 390.89588
|
|
7530.0000 -178.92619 -175.75254 3.17365 1.80492 -175.84342 353.71113
|
|
7535.0000 -177.48778 -174.08214 3.40564 1.85923 -174.92103 401.96324
|
|
7540.0000 -178.10176 -174.93472 3.16704 1.87425 -174.66583 411.70460
|
|
7545.0000 -178.69198 -175.33726 3.35472 1.84758 -175.11886 386.37992
|
|
7550.0000 -178.74011 -174.99182 3.74830 1.84776 -175.11573 386.57591
|
|
7555.0000 -177.70701 -174.46999 3.23703 1.86454 -174.83075 401.64874
|
|
7560.0000 -178.19542 -174.60501 3.59041 1.87375 -174.67430 410.89406
|
|
7565.0000 -178.28190 -174.03964 4.24226 1.89543 -174.30612 426.61134
|
|
7570.0000 -178.08776 -174.18308 3.90468 1.90295 -174.17837 424.46779
|
|
7575.0000 -178.24034 -174.96474 3.27560 1.88265 -174.52317 414.68968
|
|
7580.0000 -178.24865 -174.73131 3.51735 1.86209 -174.87243 400.04686
|
|
7585.0000 -178.75620 -175.58745 3.16875 1.83082 -175.40362 374.37480
|
|
7590.0000 -178.07307 -174.40186 3.67121 1.85121 -175.05722 394.13374
|
|
7595.0000 -178.54631 -174.83374 3.71258 1.87908 -174.58377 411.43978
|
|
7600.0000 -178.50120 -174.72957 3.77163 1.87924 -174.58111 410.20914
|
|
7605.0000 -178.12428 -174.71944 3.40485 1.86761 -174.77870 404.16138
|
|
7610.0000 -178.16789 -175.22113 2.94676 1.86254 -174.86477 385.20491
|
|
7615.0000 -178.61398 -174.77099 3.84299 1.85760 -174.94872 384.30169
|
|
7620.0000 -179.08417 -175.38832 3.69585 1.83416 -175.34685 376.83611
|
|
7625.0000 -178.76538 -175.89642 2.86895 1.83021 -175.41385 370.98558
|
|
7630.0000 -178.87103 -175.54339 3.32765 1.80652 -175.81625 353.49682
|
|
7635.0000 -178.70137 -175.16136 3.54001 1.83821 -175.27796 378.81388
|
|
7640.0000 -178.70906 -175.08909 3.61997 1.85027 -175.07312 386.41267
|
|
7645.0000 -179.08321 -175.64249 3.44072 1.84569 -175.15105 381.78502
|
|
7650.0000 -178.17921 -174.89388 3.28533 1.85002 -175.07749 388.84466
|
|
7655.0000 -178.13482 -174.16836 3.96646 1.85756 -174.94927 395.70172
|
|
7660.0000 -178.33222 -173.96518 4.36704 1.93140 -173.69510 452.39216
|
|
7665.0000 -178.07441 -174.57190 3.50250 1.90470 -174.14871 433.93645
|
|
7670.0000 -178.86356 -175.08614 3.77742 1.85308 -175.02539 387.65582
|
|
7675.0000 -177.59178 -173.94547 3.64632 1.87262 -174.69352 408.16966
|
|
7680.0000 -177.48940 -173.90016 3.58924 1.91036 -174.05262 430.87065
|
|
7685.0000 -178.11944 -174.49190 3.62754 1.89857 -174.25278 422.70530
|
|
7690.0000 -178.38991 -174.57631 3.81359 1.88040 -174.56139 415.12473
|
|
7695.0000 -178.89435 -175.45700 3.43735 1.86566 -174.81179 398.19234
|
|
7700.0000 -179.26751 -176.02787 3.23964 1.81863 -175.61060 362.66560
|
|
7705.0000 -178.41738 -174.94673 3.47065 1.81543 -175.66491 361.88558
|
|
7710.0000 -178.51550 -174.63301 3.88249 1.85556 -174.98325 396.00000
|
|
7715.0000 -179.13064 -175.31870 3.81194 1.85827 -174.93736 396.04680
|
|
7720.0000 -178.95960 -175.66263 3.29697 1.81563 -175.66156 352.28285
|
|
7725.0000 -178.92021 -175.52100 3.39920 1.81788 -175.62326 361.21168
|
|
7730.0000 -178.47910 -174.68801 3.79109 1.82884 -175.43723 363.80593
|
|
7735.0000 -178.73687 -174.39444 4.34243 1.88493 -174.48453 419.69312
|
|
7740.0000 -178.22257 -174.66517 3.55740 1.88520 -174.47992 416.35031
|
|
7745.0000 -178.96507 -175.56869 3.39638 1.84485 -175.16520 374.86597
|
|
7750.0000 -177.98773 -174.60429 3.38343 1.85210 -175.04203 394.23385
|
|
FREEZING PROCESS: loop number 32 T-loop= 373.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 373.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.19324 3.54606 -1.17219
|
|
force_rgl> df(natom) 0.99070 1.61028 -4.71714
|
|
7755.0000 -178.68078 -175.23007 3.45070 1.85547 -174.98493 391.87318
|
|
7760.0000 -178.58765 -175.30005 3.28760 1.83042 -175.41032 368.47203
|
|
7765.0000 -178.65406 -175.35201 3.30205 1.80790 -175.79282 350.63119
|
|
7770.0000 -178.65748 -175.33501 3.32247 1.83012 -175.41535 376.21242
|
|
7775.0000 -178.20639 -175.12892 3.07747 1.85126 -175.05637 390.40581
|
|
7780.0000 -179.09837 -176.05943 3.03894 1.83044 -175.41002 370.43104
|
|
7785.0000 -179.00220 -175.49994 3.50226 1.81274 -175.71064 355.84998
|
|
7790.0000 -178.29792 -174.87174 3.42618 1.84739 -175.12217 384.28338
|
|
7795.0000 -179.22068 -175.83951 3.38117 1.83688 -175.30065 380.19065
|
|
7800.0000 -179.38910 -176.21008 3.17902 1.80408 -175.85763 349.63028
|
|
7805.0000 -179.03236 -175.50712 3.52524 1.80419 -175.85584 349.22765
|
|
7810.0000 -179.32743 -176.30824 3.01918 1.81767 -175.62683 360.91663
|
|
7815.0000 -178.67200 -175.12695 3.54504 1.83571 -175.32045 379.17602
|
|
7820.0000 -178.33583 -174.58772 3.74811 1.83802 -175.28116 376.35858
|
|
7825.0000 -178.96241 -175.24028 3.72213 1.86870 -174.76014 405.87801
|
|
7830.0000 -178.95891 -175.39238 3.56653 1.83374 -175.35397 372.97302
|
|
7835.0000 -178.97489 -175.61813 3.35676 1.84037 -175.24125 383.05833
|
|
7840.0000 -178.31353 -175.09434 3.21919 1.82823 -175.44754 369.76029
|
|
7845.0000 -177.71165 -174.70626 3.00539 1.84915 -175.09213 385.56715
|
|
7850.0000 -178.94416 -175.28746 3.65670 1.85721 -174.95529 393.81360
|
|
7855.0000 -178.96577 -175.91200 3.05377 1.80574 -175.82946 351.25432
|
|
7860.0000 -178.89700 -175.91969 2.97731 1.78645 -176.15717 333.11131
|
|
7865.0000 -178.74891 -174.75317 3.99575 1.82907 -175.43328 372.38798
|
|
7870.0000 -179.10205 -175.27540 3.82665 1.86214 -174.87162 397.55159
|
|
7875.0000 -178.66343 -175.36354 3.29989 1.82331 -175.53109 365.58958
|
|
7880.0000 -178.00657 -174.97566 3.03091 1.81333 -175.70064 358.14429
|
|
7885.0000 -177.69969 -174.56444 3.13525 1.85145 -175.05320 385.84039
|
|
7890.0000 -178.30445 -175.08740 3.21705 1.85933 -174.91928 389.93043
|
|
7895.0000 -178.48209 -174.87677 3.60532 1.85966 -174.91376 394.79989
|
|
7900.0000 -178.10512 -174.81885 3.28627 1.86418 -174.83685 399.84629
|
|
7905.0000 -179.01297 -175.99244 3.02054 1.82426 -175.51500 362.42038
|
|
7910.0000 -178.65172 -175.46956 3.18217 1.80355 -175.86673 354.94808
|
|
7915.0000 -178.65458 -175.32271 3.33187 1.82874 -175.43883 367.17967
|
|
7920.0000 -178.86931 -175.84685 3.02246 1.82643 -175.47811 366.03719
|
|
7925.0000 -178.76013 -175.89719 2.86294 1.81154 -175.73101 356.98781
|
|
7930.0000 -179.04192 -175.68907 3.35286 1.81458 -175.67930 356.57904
|
|
7935.0000 -178.97405 -175.17518 3.79887 1.83621 -175.31192 374.34060
|
|
7940.0000 -178.60904 -175.15961 3.44942 1.82932 -175.42908 369.25188
|
|
7945.0000 -178.63397 -175.54493 3.08904 1.81245 -175.71557 357.84312
|
|
7950.0000 -178.25297 -174.81703 3.43594 1.85462 -174.99937 390.78153
|
|
7955.0000 -178.45031 -175.21909 3.23123 1.86180 -174.87728 396.40959
|
|
7960.0000 -178.34066 -174.84660 3.49406 1.85042 -175.07059 396.24903
|
|
7965.0000 -178.60878 -175.92833 2.68045 1.83679 -175.30217 377.88470
|
|
7970.0000 -177.70957 -173.77948 3.93009 1.86538 -174.81660 401.13167
|
|
7975.0000 -178.66816 -174.46037 4.20779 1.89616 -174.29370 423.25922
|
|
7980.0000 -179.11672 -175.41675 3.69997 1.84992 -175.07905 387.47735
|
|
7985.0000 -178.44455 -174.33826 4.10629 1.86195 -174.87471 391.94445
|
|
7990.0000 -178.45317 -175.09514 3.35803 1.88029 -174.56325 408.85312
|
|
7995.0000 -179.16397 -175.58934 3.57464 1.85880 -174.92836 397.44134
|
|
8000.0000 -179.34136 -175.15079 4.19056 1.84172 -175.21835 377.45840
|
|
FREEZING PROCESS: loop number 33 T-loop= 348.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 348.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.45057 -0.90787 -0.26678
|
|
force_rgl> df(natom) -0.43805 -0.40263 -2.23223
|
|
8005.0000 -178.91174 -175.83189 3.07985 1.82277 -175.54026 367.01093
|
|
8010.0000 -179.05497 -176.23728 2.81769 1.81089 -175.74200 358.64010
|
|
8015.0000 -179.11816 -175.81209 3.30607 1.79194 -176.06393 333.50995
|
|
8020.0000 -178.97945 -175.78203 3.19742 1.80813 -175.78899 351.14122
|
|
8025.0000 -179.21982 -176.10264 3.11718 1.79236 -176.05682 338.95521
|
|
8030.0000 -179.60077 -176.20888 3.39189 1.78362 -176.20524 333.24994
|
|
8035.0000 -178.67059 -175.61967 3.05093 1.79244 -176.05536 343.57869
|
|
8040.0000 -178.96950 -175.67366 3.29584 1.80031 -175.92173 347.88132
|
|
8045.0000 -179.10314 -175.72326 3.37988 1.80266 -175.88186 353.21745
|
|
8050.0000 -178.80738 -175.07835 3.72903 1.85180 -175.04718 391.15494
|
|
8055.0000 -179.05573 -176.18685 2.86888 1.80864 -175.78031 353.80922
|
|
8060.0000 -179.06789 -175.96096 3.10693 1.77947 -176.27575 328.34109
|
|
8065.0000 -178.92011 -175.44760 3.47251 1.81449 -175.68097 357.66514
|
|
8070.0000 -179.24908 -175.26361 3.98547 1.82748 -175.46021 369.29503
|
|
8075.0000 -178.92777 -175.44240 3.48536 1.82900 -175.43443 366.28463
|
|
8080.0000 -179.23083 -175.93341 3.29742 1.80676 -175.81220 352.50283
|
|
8085.0000 -179.44611 -176.92156 2.52455 1.76340 -176.54867 313.52449
|
|
8090.0000 -178.62920 -175.76231 2.86688 1.77525 -176.34745 322.51989
|
|
8095.0000 -179.44039 -176.31244 3.12795 1.78062 -176.25622 323.98252
|
|
8100.0000 -178.86701 -175.68066 3.18635 1.79477 -176.01586 340.29329
|
|
8105.0000 -178.53804 -175.32807 3.20997 1.81921 -175.60070 363.06727
|
|
8110.0000 -178.67808 -175.34757 3.33050 1.82628 -175.48068 367.68232
|
|
8115.0000 -179.16591 -175.66437 3.50154 1.82127 -175.56581 365.32343
|
|
8120.0000 -178.94340 -176.39657 2.54683 1.81003 -175.75658 352.08616
|
|
8125.0000 -178.78384 -176.25144 2.53240 1.78602 -176.16446 335.75948
|
|
8130.0000 -178.88730 -175.34895 3.53835 1.80622 -175.82143 347.40809
|
|
8135.0000 -178.80902 -175.34945 3.45957 1.81766 -175.62709 356.94513
|
|
8140.0000 -178.62730 -175.37617 3.25114 1.83450 -175.34108 377.06508
|
|
8145.0000 -178.76554 -175.44700 3.31854 1.81402 -175.68896 354.68401
|
|
8150.0000 -179.61730 -176.84074 2.77656 1.77033 -176.43088 320.53313
|
|
8155.0000 -178.91660 -176.21750 2.69909 1.77281 -176.38888 322.14704
|
|
8160.0000 -178.04192 -175.17791 2.86400 1.80281 -175.87923 346.85834
|
|
8165.0000 -178.79457 -175.77134 3.02323 1.82133 -175.56471 359.30446
|
|
8170.0000 -178.91762 -176.24274 2.67488 1.78887 -176.11604 334.86322
|
|
8175.0000 -179.45721 -177.26170 2.19552 1.75418 -176.70530 305.10845
|
|
8180.0000 -179.53305 -176.36878 3.16428 1.76849 -176.46225 317.42836
|
|
8185.0000 -179.43748 -176.52825 2.90923 1.77201 -176.40243 323.18253
|
|
8190.0000 -179.36729 -176.52615 2.84114 1.75024 -176.77225 301.91672
|
|
8195.0000 -179.08460 -176.37318 2.71142 1.77237 -176.39628 324.11507
|
|
8200.0000 -179.58802 -177.05008 2.53793 1.77325 -176.38140 321.83979
|
|
8205.0000 -179.30037 -176.25485 3.04552 1.76488 -176.52353 317.22538
|
|
8210.0000 -179.91144 -176.87207 3.03937 1.77258 -176.39269 324.39188
|
|
8215.0000 -179.07864 -176.40390 2.67474 1.74574 -176.84870 302.24913
|
|
8220.0000 -178.86749 -175.69016 3.17733 1.78527 -176.17725 333.76018
|
|
8225.0000 -179.32276 -176.23869 3.08408 1.80332 -175.87060 344.74955
|
|
8230.0000 -178.86038 -175.63786 3.22252 1.79992 -175.92838 345.14089
|
|
8235.0000 -178.94779 -175.50248 3.44531 1.81297 -175.70676 357.40916
|
|
8240.0000 -179.12344 -175.70141 3.42202 1.83738 -175.29212 372.81746
|
|
8245.0000 -178.80860 -175.41372 3.39488 1.80134 -175.90431 343.06276
|
|
8250.0000 -178.86429 -175.16573 3.69856 1.82816 -175.44863 374.76027
|
|
FREEZING PROCESS: loop number 34 T-loop= 323.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 323.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.27216 0.43177 -1.40500
|
|
force_rgl> df(natom) -1.95466 -0.31219 2.09316
|
|
8255.0000 -179.31979 -175.94261 3.37718 1.82413 -175.51709 365.84295
|
|
8260.0000 -179.44042 -176.88359 2.55683 1.76814 -176.46812 314.55458
|
|
8265.0000 -179.58102 -176.71765 2.86336 1.76167 -176.57797 313.66894
|
|
8270.0000 -179.52475 -176.46481 3.05994 1.76137 -176.58312 310.89716
|
|
8275.0000 -179.16640 -175.99161 3.17479 1.78447 -176.19080 333.50472
|
|
8280.0000 -179.25977 -176.23579 3.02398 1.79264 -176.05204 337.37686
|
|
8285.0000 -178.93369 -176.01660 2.91709 1.78112 -176.24764 328.86192
|
|
8290.0000 -179.62169 -176.33753 3.28415 1.79451 -176.02032 341.48209
|
|
8295.0000 -179.42908 -176.61906 2.81001 1.77181 -176.40585 317.95692
|
|
8300.0000 -179.74042 -176.76798 2.97243 1.75489 -176.69324 306.49938
|
|
8305.0000 -179.14390 -176.87777 2.26613 1.74671 -176.83219 298.48818
|
|
8310.0000 -179.22473 -176.51239 2.71234 1.74429 -176.87321 295.06654
|
|
8315.0000 -179.58084 -176.98927 2.59157 1.75280 -176.72873 305.95441
|
|
8320.0000 -179.14268 -176.01371 3.12896 1.77577 -176.33854 324.38955
|
|
8325.0000 -179.35429 -176.06679 3.28750 1.80073 -175.91459 348.22799
|
|
8330.0000 -179.02964 -176.21345 2.81620 1.80606 -175.82411 350.67089
|
|
8335.0000 -179.23512 -176.39929 2.83584 1.78746 -176.13999 339.23508
|
|
8340.0000 -178.91113 -176.14190 2.76923 1.78217 -176.22988 334.86250
|
|
8345.0000 -179.36775 -176.38161 2.98615 1.78842 -176.12375 340.60944
|
|
8350.0000 -179.56510 -177.09344 2.47166 1.74938 -176.78677 300.50973
|
|
8355.0000 -179.48780 -176.86282 2.62498 1.75257 -176.73256 305.74489
|
|
8360.0000 -179.57776 -176.88169 2.69606 1.76059 -176.59641 310.92686
|
|
8365.0000 -179.66482 -176.78135 2.88347 1.74867 -176.79878 301.96490
|
|
8370.0000 -179.25927 -176.55508 2.70419 1.76534 -176.51572 315.13116
|
|
8375.0000 -179.02631 -176.69985 2.32646 1.74261 -176.90172 296.45264
|
|
8380.0000 -179.21405 -176.56233 2.65172 1.76530 -176.51643 314.70237
|
|
8385.0000 -178.86084 -175.84030 3.02054 1.78118 -176.24676 328.98289
|
|
8390.0000 -179.26536 -176.35341 2.91195 1.79267 -176.05158 340.12756
|
|
8395.0000 -178.96794 -175.98091 2.98703 1.76120 -176.58605 311.90046
|
|
8400.0000 -179.11950 -176.36217 2.75733 1.77780 -176.30404 327.64367
|
|
8405.0000 -179.28038 -176.47719 2.80319 1.75953 -176.61441 309.87011
|
|
8410.0000 -179.82139 -176.96336 2.85803 1.75978 -176.61009 309.81584
|
|
8415.0000 -179.50688 -176.86534 2.64154 1.74511 -176.85930 296.76983
|
|
8420.0000 -179.39181 -176.16063 3.23118 1.76835 -176.46458 316.00281
|
|
8425.0000 -179.51488 -176.71514 2.79974 1.76068 -176.59490 317.23754
|
|
8430.0000 -179.16900 -176.30305 2.86595 1.77614 -176.33222 322.92016
|
|
8435.0000 -179.38858 -176.57099 2.81760 1.78241 -176.22585 327.55767
|
|
8440.0000 -179.51432 -176.79376 2.72056 1.77197 -176.40304 318.33483
|
|
8445.0000 -179.58279 -176.71252 2.87027 1.75876 -176.62749 310.50173
|
|
8450.0000 -179.06425 -176.24772 2.81653 1.76254 -176.56328 314.79779
|
|
8455.0000 -179.50413 -176.85575 2.64838 1.76475 -176.52572 312.72665
|
|
8460.0000 -178.44900 -175.25435 3.19465 1.80031 -175.92168 343.11118
|
|
8465.0000 -178.93137 -175.77303 3.15833 1.82043 -175.58000 359.61586
|
|
8470.0000 -179.33629 -176.18564 3.15064 1.78983 -176.09971 337.85749
|
|
8475.0000 -179.75364 -176.47112 3.28252 1.78671 -176.15282 333.24675
|
|
8480.0000 -179.39170 -176.40259 2.98911 1.76249 -176.56418 315.64669
|
|
8485.0000 -179.34780 -176.18205 3.16575 1.78928 -176.10908 338.03031
|
|
8490.0000 -179.10260 -175.90093 3.20167 1.77801 -176.30054 325.32096
|
|
8495.0000 -179.16641 -176.36991 2.79651 1.78358 -176.20592 333.55057
|
|
8500.0000 -179.18490 -176.10715 3.07775 1.78706 -176.14685 332.68757
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 13 [min], 39.3297795 [s].
|
|
main_MD> Deallocating global variables
|