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_23.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 = 23 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: 23 2300
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main_MD> Size of nv and nvoiz: 23 2300
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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 = 23
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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> -7.3154658797099176E-002 -1.8956630242970392E-002 1.9435948117058982E-002 initial drift of cluster / NP1 for coalescence
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init> 0.34433440399193577 0.36120919924237727 0.25908496012596094 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6755845652436184E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.75192 -2.63865 -2.98147
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force_rgl> df(natom) -4.11516 1.21022 0.69767
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preparo> THERMALIZATION PROCESS AT 1178.0211596045519
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -45.863972829813186 5.0529764194759741 -50.916949249289161 6.1502980675909509E-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= 1147.0000000000000
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main_MD> interactions number 1 at Temperature= 1147.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.17117 -1.06087 -1.00514
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force_rgl> df(natom) -0.83478 -0.06048 -0.91321
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5.0000 -52.04696 -49.11272 2.93424 2.55289 -47.20327 1282.22187
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10.0000 -51.78029 -47.43836 4.34192 2.38588 -48.55401 1050.90267
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15.0000 -49.85769 -47.61483 2.24285 2.62320 -46.63467 1266.50567
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20.0000 -51.06771 -47.57480 3.49291 2.53843 -47.32022 1207.66513
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25.0000 -51.42272 -48.16326 3.25946 2.45372 -48.00538 1091.78936
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30.0000 -52.01927 -48.69235 3.32692 2.45915 -47.96147 1110.20541
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35.0000 -51.26604 -47.18545 4.08058 2.45368 -48.00568 1137.36372
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40.0000 -48.39571 -45.62150 2.77421 2.63040 -46.57642 1252.85720
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45.0000 -50.62591 -45.91403 4.71188 2.67476 -46.21766 1398.07109
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50.0000 -50.37309 -46.64128 3.73181 2.58027 -46.98182 1250.66754
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55.0000 -51.86313 -48.39809 3.46505 2.43722 -48.13876 1159.66805
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60.0000 -51.81310 -48.77478 3.03832 2.37531 -48.63948 1015.89928
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65.0000 -50.79178 -47.89034 2.90144 2.36839 -48.69546 998.68790
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70.0000 -50.83289 -46.98327 3.84962 2.49566 -47.66618 1215.11932
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75.0000 -50.22488 -46.53262 3.69226 2.61898 -46.66875 1149.06916
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80.0000 -49.82545 -46.62040 3.20505 2.57011 -47.06404 1268.91100
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85.0000 -50.49693 -46.39032 4.10661 2.69282 -46.07159 1300.12848
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90.0000 -50.38572 -45.72626 4.65946 2.70951 -45.93663 1401.40820
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95.0000 -51.18159 -46.65050 4.53109 2.60743 -46.76217 1270.57093
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100.0000 -51.38948 -48.98992 2.39956 2.48079 -47.78638 1180.12088
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105.0000 -51.40058 -48.42184 2.97874 2.37499 -48.64212 1049.03710
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110.0000 -51.20569 -47.41519 3.79050 2.39775 -48.45803 1091.26577
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115.0000 -51.63102 -47.23790 4.39312 2.54600 -47.25902 1250.44621
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120.0000 -52.60435 -48.67148 3.93288 2.46552 -47.90987 1158.44988
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125.0000 -51.30126 -47.90812 3.39314 2.42059 -48.27328 1169.43206
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130.0000 -50.89602 -47.76712 3.12890 2.41646 -48.30666 1098.78969
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135.0000 -51.02033 -47.31858 3.70175 2.47296 -47.84976 1195.44624
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140.0000 -49.78249 -45.33391 4.44858 2.69051 -46.09029 1390.62255
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145.0000 -50.97770 -46.97213 4.00557 2.70632 -45.96238 1329.36598
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150.0000 -51.17312 -47.64742 3.52570 2.54198 -47.29155 1234.80060
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155.0000 -52.20293 -47.94246 4.26048 2.47069 -47.86809 1190.42468
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160.0000 -51.27223 -48.23723 3.03500 2.54111 -47.29854 1222.75777
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165.0000 -51.39647 -48.16205 3.23442 2.47116 -47.86430 1167.63220
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170.0000 -50.25143 -45.25362 4.99781 2.61591 -46.69362 1272.94300
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175.0000 -50.53034 -47.08443 3.44591 2.59701 -46.84645 1211.84964
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180.0000 -51.12232 -47.02089 4.10143 2.61000 -46.74143 1221.75687
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185.0000 -51.41639 -47.97803 3.43836 2.53538 -47.34490 1141.45497
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190.0000 -51.00287 -47.89623 3.10664 2.49433 -47.67688 1093.17101
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195.0000 -50.24101 -46.19515 4.04586 2.58110 -46.97518 1230.84534
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200.0000 -49.81489 -46.10057 3.71432 2.67735 -46.19673 1429.97715
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205.0000 -50.16269 -46.05282 4.10986 2.73731 -45.71177 1380.10001
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210.0000 -51.58870 -48.92052 2.66818 2.60882 -46.75092 1259.37862
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215.0000 -52.29242 -49.10814 3.18428 2.42382 -48.24713 1098.84485
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220.0000 -50.78647 -48.38397 2.40250 2.38883 -48.53014 1032.66606
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225.0000 -50.99377 -48.10348 2.89029 2.43051 -48.19305 1048.93316
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230.0000 -50.73908 -48.76273 1.97635 2.42299 -48.25389 1083.45166
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235.0000 -50.96882 -47.26212 3.70670 2.44762 -48.05465 1095.88998
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240.0000 -51.52872 -47.24539 4.28332 2.53435 -47.35328 1229.65239
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245.0000 -50.32259 -46.35911 3.96348 2.59644 -46.85106 1285.18711
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250.0000 -49.84277 -47.16927 2.67351 2.63677 -46.52490 1271.80059
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FREEZING PROCESS: loop number 2 T-loop= 1122.0000000000000
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main_MD> interactions number 2 at Temperature= 1122.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -3.11496 3.12880 -1.69141
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force_rgl> df(natom) -3.31609 0.78081 -3.64227
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255.0000 -51.12209 -47.00993 4.11216 2.57379 -47.03430 1241.24624
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260.0000 -50.40102 -47.30253 3.09849 2.64514 -46.45718 1244.00903
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265.0000 -51.45909 -47.75870 3.70040 2.53079 -47.38201 1233.19673
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270.0000 -49.69698 -47.29915 2.39783 2.56208 -47.12900 1241.53533
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275.0000 -50.63941 -47.34950 3.28991 2.50430 -47.59625 1217.07053
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280.0000 -50.90379 -46.81960 4.08418 2.49759 -47.65052 1096.21274
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285.0000 -52.00146 -48.26911 3.73236 2.51881 -47.47889 1160.02381
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290.0000 -51.28466 -48.30157 2.98308 2.53133 -47.37770 1161.05840
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295.0000 -51.35407 -47.99162 3.36244 2.47559 -47.82844 1097.25055
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300.0000 -51.53483 -47.72403 3.81080 2.46737 -47.89496 1205.28273
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305.0000 -51.25046 -47.84429 3.40617 2.44194 -48.10060 1206.30164
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310.0000 -51.07589 -47.12911 3.94677 2.48865 -47.72286 1102.16964
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315.0000 -50.30112 -47.17778 3.12335 2.54354 -47.27891 1164.46218
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320.0000 -51.12827 -47.23872 3.88955 2.62293 -46.63687 1291.04975
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325.0000 -51.54113 -47.66083 3.88030 2.57126 -47.05472 1258.39737
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330.0000 -52.09384 -48.98860 3.10524 2.38297 -48.57753 1076.05763
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335.0000 -52.08510 -48.54551 3.53959 2.38155 -48.58906 1061.33217
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340.0000 -50.85408 -47.86550 2.98858 2.42791 -48.21407 1050.76466
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345.0000 -51.16610 -46.91819 4.24791 2.52218 -47.45163 1150.00370
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350.0000 -50.19370 -47.18113 3.01257 2.54401 -47.27512 1163.28981
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355.0000 -50.62317 -47.00032 3.62285 2.56301 -47.12143 1166.60183
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360.0000 -51.81687 -48.68927 3.12760 2.46994 -47.87417 1129.24397
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365.0000 -52.31877 -49.08250 3.23627 2.35349 -48.81595 1084.23391
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370.0000 -51.21227 -49.14952 2.06275 2.33652 -48.95322 1016.27778
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375.0000 -51.72961 -48.52417 3.20544 2.34668 -48.87107 1004.81375
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380.0000 -51.60799 -48.14951 3.45847 2.37065 -48.67714 995.38658
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385.0000 -51.09726 -47.92505 3.17220 2.50090 -47.62375 1187.46929
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390.0000 -50.88744 -47.46160 3.42584 2.43354 -48.16859 1090.03312
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395.0000 -51.76485 -48.63294 3.13192 2.43508 -48.15609 1098.46471
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400.0000 -50.55310 -47.12682 3.42628 2.46978 -47.87542 1117.00624
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405.0000 -50.24280 -45.54243 4.70037 2.70988 -45.93366 1411.21428
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410.0000 -50.82131 -47.24575 3.57556 2.56947 -47.06917 1237.18351
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415.0000 -52.60440 -48.69065 3.91375 2.44259 -48.09540 1100.97219
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420.0000 -52.88783 -49.04764 3.84019 2.27209 -49.47426 969.84165
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425.0000 -51.78986 -48.08433 3.70553 2.34032 -48.92247 1024.24168
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430.0000 -52.42851 -48.63191 3.79660 2.46209 -47.93768 1178.03485
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435.0000 -52.29174 -48.18789 4.10384 2.34117 -48.91560 1020.14471
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440.0000 -52.00836 -49.59822 2.41013 2.38033 -48.59890 1073.94372
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445.0000 -51.55413 -48.90391 2.65023 2.36156 -48.75072 997.56506
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450.0000 -51.11562 -48.29578 2.81985 2.41771 -48.29660 1080.37345
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455.0000 -51.54172 -48.44785 3.09387 2.45614 -47.98580 1113.78568
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460.0000 -52.51267 -48.89945 3.61323 2.35881 -48.77294 1063.99055
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465.0000 -51.69400 -48.03949 3.65451 2.31898 -49.09510 1033.12030
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470.0000 -51.25217 -48.92936 2.32281 2.42530 -48.23517 1107.76489
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475.0000 -51.69021 -48.78363 2.90658 2.38962 -48.52375 1099.49411
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480.0000 -52.09687 -48.56183 3.53504 2.38662 -48.54803 1032.12206
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485.0000 -50.88403 -46.59731 4.28673 2.49836 -47.64433 1182.85561
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490.0000 -50.13964 -46.20765 3.93199 2.64227 -46.48047 1280.61528
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495.0000 -50.33203 -46.72063 3.61140 2.64758 -46.43749 1262.31917
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500.0000 -50.68068 -47.13800 3.54268 2.57506 -47.02400 1193.24081
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FREEZING PROCESS: loop number 3 T-loop= 1097.0000000000000
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main_MD> interactions number 3 at Temperature= 1097.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.68928 -1.28313 -4.16061
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force_rgl> df(natom) -1.28765 -1.19496 -2.39621
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505.0000 -51.23812 -47.81785 3.42027 2.52006 -47.46881 1151.70617
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510.0000 -50.44728 -45.93021 4.51707 2.57471 -47.02686 1287.16474
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515.0000 -51.70660 -47.22137 4.48523 2.65677 -46.36314 1435.30825
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520.0000 -51.64183 -46.48717 5.15466 2.67333 -46.22924 1342.45655
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|
525.0000 -50.55283 -48.01191 2.54092 2.56405 -47.11308 1193.05490
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|
530.0000 -52.04029 -48.52317 3.51712 2.48172 -47.77892 1112.92802
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535.0000 -50.98965 -48.14172 2.84794 2.41856 -48.28973 1074.40823
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540.0000 -50.07364 -47.51188 2.56176 2.50396 -47.59906 1104.51737
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545.0000 -52.68620 -48.46870 4.21750 2.38207 -48.58484 1073.45412
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550.0000 -52.16827 -48.70992 3.45835 2.38677 -48.54682 1034.90459
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555.0000 -51.93970 -48.86918 3.07052 2.36582 -48.71622 1063.99580
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|
560.0000 -51.20268 -47.02528 4.17740 2.46730 -47.89548 1199.64676
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|
565.0000 -51.15383 -47.89486 3.25897 2.55735 -47.16725 1336.04557
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|
570.0000 -51.12856 -47.85279 3.27576 2.43966 -48.11903 1156.21764
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|
575.0000 -51.63827 -48.42135 3.21692 2.48460 -47.75562 1192.06558
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|
580.0000 -50.25630 -46.08372 4.17259 2.47358 -47.84471 1116.61994
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|
585.0000 -49.04991 -44.62508 4.42483 2.86853 -44.65054 1622.96234
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|
590.0000 -51.24666 -47.95352 3.29314 2.57279 -47.04238 1271.23441
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|
595.0000 -50.70565 -47.76906 2.93659 2.48340 -47.76529 1114.54390
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|
600.0000 -51.86552 -49.00281 2.86271 2.41701 -48.30227 1062.91008
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|
605.0000 -51.66852 -49.33723 2.33129 2.34213 -48.90787 1068.86625
|
|
610.0000 -50.86978 -47.58462 3.28517 2.35150 -48.83210 976.51651
|
|
615.0000 -50.91386 -47.99293 2.92092 2.47622 -47.82340 1154.68630
|
|
620.0000 -50.62103 -47.64726 2.97377 2.42691 -48.22219 1046.43298
|
|
625.0000 -50.38844 -47.93139 2.45706 2.49054 -47.70753 1140.20100
|
|
630.0000 -50.14283 -46.61092 3.53191 2.51568 -47.50421 1173.74771
|
|
635.0000 -51.32642 -47.72789 3.59853 2.53292 -47.36485 1218.52120
|
|
640.0000 -51.52549 -48.62728 2.89821 2.48964 -47.71486 1153.68686
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|
645.0000 -51.86563 -48.34482 3.52081 2.32198 -49.07078 1011.51990
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|
650.0000 -50.51224 -48.18710 2.32515 2.44470 -48.07831 1067.22363
|
|
655.0000 -51.30357 -48.19694 3.10663 2.47807 -47.80841 1147.04566
|
|
660.0000 -51.95796 -48.91734 3.04062 2.35711 -48.78665 999.07569
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|
665.0000 -50.45715 -47.63065 2.82649 2.42001 -48.27799 1066.06439
|
|
670.0000 -51.34294 -46.71116 4.63178 2.48091 -47.78544 1112.61869
|
|
675.0000 -51.09091 -47.78161 3.30930 2.54169 -47.29386 1303.43066
|
|
680.0000 -51.08540 -48.02917 3.05623 2.46236 -47.93547 1156.54954
|
|
685.0000 -50.82584 -47.93213 2.89371 2.48638 -47.74120 1128.64284
|
|
690.0000 -51.74391 -47.96061 3.78330 2.48867 -47.72270 1191.34149
|
|
695.0000 -52.27071 -49.14888 3.12184 2.42604 -48.22923 1078.77805
|
|
700.0000 -50.69009 -47.87793 2.81215 2.38379 -48.57087 1042.50079
|
|
705.0000 -52.24312 -47.91086 4.33226 2.42194 -48.26239 1082.38377
|
|
710.0000 -51.49941 -48.11172 3.38769 2.47012 -47.87272 1193.79831
|
|
715.0000 -52.40368 -49.23293 3.17074 2.28149 -49.39827 1012.59667
|
|
720.0000 -51.61779 -47.71962 3.89818 2.36746 -48.70295 1010.88027
|
|
725.0000 -51.98783 -48.61357 3.37426 2.47288 -47.85042 1203.40356
|
|
730.0000 -51.45053 -48.82850 2.62203 2.35788 -48.78044 1004.26927
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|
735.0000 -51.69369 -48.31273 3.38096 2.32871 -49.01640 965.92543
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|
740.0000 -51.14915 -47.93044 3.21870 2.44000 -48.11632 1128.13372
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|
745.0000 -50.17316 -47.40150 2.77166 2.46893 -47.88235 1121.78786
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|
750.0000 -50.34486 -46.69302 3.65184 2.55675 -47.17212 1173.43403
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FREEZING PROCESS: loop number 4 T-loop= 1072.0000000000000
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main_MD> interactions number 4 at Temperature= 1072.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.66006 0.11313 0.74801
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|
force_rgl> df(natom) -1.25204 0.12191 -0.61810
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|
755.0000 -50.62448 -47.52346 3.10102 2.53684 -47.33314 1109.81100
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|
760.0000 -51.55246 -48.58713 2.96533 2.52642 -47.41737 1157.77439
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|
765.0000 -52.12443 -49.05997 3.06446 2.37497 -48.64225 999.54057
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|
770.0000 -52.43648 -49.12112 3.31535 2.35967 -48.76594 1002.05668
|
|
775.0000 -53.08634 -50.33679 2.74955 2.29574 -49.28305 1004.94857
|
|
780.0000 -50.50744 -47.89645 2.61099 2.29654 -49.27658 917.07343
|
|
785.0000 -51.70982 -49.15210 2.55772 2.34983 -48.84555 998.01701
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|
790.0000 -51.28534 -47.67053 3.61481 2.46666 -47.90071 1095.85479
|
|
795.0000 -51.78969 -47.90330 3.88640 2.49526 -47.66939 1163.01056
|
|
800.0000 -52.20375 -48.18993 4.01383 2.43409 -48.16408 1115.18042
|
|
805.0000 -50.41777 -47.40973 3.00805 2.48862 -47.72312 1153.42361
|
|
810.0000 -50.60152 -47.38800 3.21351 2.47970 -47.79524 1118.00496
|
|
815.0000 -51.26899 -48.36500 2.90399 2.53729 -47.32949 1171.58457
|
|
820.0000 -51.86462 -48.85649 3.00813 2.39166 -48.50725 1063.24941
|
|
825.0000 -50.62517 -47.38607 3.23910 2.42090 -48.27080 1080.63071
|
|
830.0000 -51.81576 -48.12597 3.68979 2.45170 -48.02172 1083.33112
|
|
835.0000 -51.65269 -48.17930 3.47339 2.44067 -48.11085 1159.82351
|
|
840.0000 -52.19330 -48.75306 3.44024 2.43193 -48.18160 1100.07647
|
|
845.0000 -51.00722 -47.52838 3.47885 2.35373 -48.81399 1067.00623
|
|
850.0000 -51.97209 -48.65102 3.32107 2.46996 -47.87399 1161.00679
|
|
855.0000 -52.34080 -49.45340 2.88741 2.30982 -49.16912 959.26419
|
|
860.0000 -51.94100 -48.85842 3.08258 2.33240 -48.98653 989.84480
|
|
865.0000 -52.25792 -49.78756 2.47036 2.33750 -48.94526 1000.96444
|
|
870.0000 -51.36079 -48.72748 2.63331 2.29675 -49.27485 954.60230
|
|
875.0000 -51.69135 -48.79309 2.89826 2.37188 -48.66721 1057.94806
|
|
880.0000 -52.32935 -48.69365 3.63570 2.32004 -49.08648 970.81854
|
|
885.0000 -52.05274 -49.03580 3.01693 2.29606 -49.28040 910.86767
|
|
890.0000 -50.36275 -48.04275 2.32000 2.40580 -48.39294 1038.20867
|
|
895.0000 -51.42349 -47.72385 3.69963 2.45857 -47.96612 1105.59938
|
|
900.0000 -52.85669 -49.90298 2.95371 2.32634 -49.03556 1035.48345
|
|
905.0000 -52.31900 -50.36077 1.95823 2.19579 -50.09136 887.69850
|
|
910.0000 -51.88643 -47.81076 4.07567 2.25858 -49.58353 959.90158
|
|
915.0000 -50.22046 -47.44080 2.77967 2.44724 -48.05772 1177.55190
|
|
920.0000 -52.21860 -48.43392 3.78468 2.42449 -48.24173 1117.90122
|
|
925.0000 -51.07343 -47.36308 3.71035 2.41847 -48.29045 1153.30378
|
|
930.0000 -51.83990 -48.89957 2.94032 2.48129 -47.78241 1170.95518
|
|
935.0000 -52.24780 -48.78619 3.46161 2.35672 -48.78987 976.69154
|
|
940.0000 -51.95923 -49.26456 2.69467 2.34170 -48.91130 982.53353
|
|
945.0000 -51.38823 -48.33065 3.05758 2.44657 -48.06321 1203.80940
|
|
950.0000 -51.28404 -48.36682 2.91722 2.39158 -48.50789 1030.48136
|
|
955.0000 -50.57275 -47.36028 3.21247 2.44807 -48.05106 1090.50846
|
|
960.0000 -51.79670 -48.28164 3.51507 2.42401 -48.24566 1109.38613
|
|
965.0000 -50.38988 -47.21443 3.17545 2.53444 -47.35250 1232.24103
|
|
970.0000 -51.15533 -47.84906 3.30627 2.47818 -47.80755 1127.14339
|
|
975.0000 -50.65392 -47.67317 2.98075 2.47575 -47.82720 1160.59471
|
|
980.0000 -50.78791 -46.63607 4.15184 2.53640 -47.33667 1210.41227
|
|
985.0000 -50.81238 -47.41871 3.39367 2.56885 -47.07426 1236.34847
|
|
990.0000 -51.39608 -47.76954 3.62654 2.44836 -48.04869 1125.99368
|
|
995.0000 -51.19560 -47.48673 3.70887 2.44708 -48.05903 1097.38181
|
|
1000.0000 -51.26225 -47.88497 3.37728 2.43590 -48.14948 1094.56066
|
|
FREEZING PROCESS: loop number 5 T-loop= 1047.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1047.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.81367 -2.63881 -1.59821
|
|
force_rgl> df(natom) 4.63675 -0.13773 1.15737
|
|
1005.0000 -50.37090 -47.64082 2.73009 2.45058 -48.03072 1121.32012
|
|
1010.0000 -51.70021 -48.19145 3.50877 2.41394 -48.32703 1034.33263
|
|
1015.0000 -51.33161 -47.79293 3.53868 2.47773 -47.81119 1191.04759
|
|
1020.0000 -52.35066 -48.67730 3.67336 2.46167 -47.94102 1143.74319
|
|
1025.0000 -51.76236 -48.49193 3.27043 2.46055 -47.95012 1176.96796
|
|
1030.0000 -51.22096 -47.72412 3.49684 2.44906 -48.04302 1115.55437
|
|
1035.0000 -51.49943 -48.41186 3.08757 2.46636 -47.90310 1154.54413
|
|
1040.0000 -51.65812 -48.39379 3.26433 2.34784 -48.86166 1040.46673
|
|
1045.0000 -52.16752 -49.54269 2.62483 2.37983 -48.60291 997.67945
|
|
1050.0000 -51.51426 -49.25927 2.25499 2.30929 -49.17344 997.54278
|
|
1055.0000 -51.15276 -47.55050 3.60226 2.32607 -49.03768 940.72764
|
|
1060.0000 -49.94990 -47.34760 2.60230 2.50520 -47.58899 1143.04824
|
|
1065.0000 -49.78488 -46.16318 3.62170 2.65270 -46.39612 1235.74912
|
|
1070.0000 -51.15156 -49.13813 2.01343 2.45891 -47.96340 1159.23456
|
|
1075.0000 -52.15895 -49.36648 2.79247 2.29095 -49.32178 986.76106
|
|
1080.0000 -52.65836 -49.33520 3.32316 2.32904 -49.01370 1077.24608
|
|
1085.0000 -53.12090 -50.60275 2.51814 2.19572 -50.09195 917.51359
|
|
1090.0000 -51.40006 -48.68357 2.71650 2.23978 -49.73563 940.60020
|
|
1095.0000 -51.33031 -47.77002 3.56030 2.41751 -48.29821 1093.32154
|
|
1100.0000 -52.22709 -49.76181 2.46528 2.32160 -49.07384 1081.68526
|
|
1105.0000 -52.71317 -49.86331 2.84986 2.22029 -49.89325 888.00703
|
|
1110.0000 -51.08225 -48.16116 2.92109 2.35644 -48.79214 1038.85262
|
|
1115.0000 -51.73559 -49.16258 2.57301 2.35716 -48.78630 1010.95437
|
|
1120.0000 -51.27855 -47.91148 3.36707 2.46558 -47.90939 1187.74521
|
|
1125.0000 -51.94580 -48.27425 3.67155 2.45692 -47.97946 1162.59231
|
|
1130.0000 -49.90619 -46.83307 3.07312 2.56436 -47.11053 1242.62579
|
|
1135.0000 -52.30750 -49.26239 3.04510 2.44822 -48.04986 1094.62464
|
|
1140.0000 -52.65904 -49.77148 2.88756 2.28987 -49.33048 967.90760
|
|
1145.0000 -52.13127 -49.15182 2.97946 2.24451 -49.69732 987.22466
|
|
1150.0000 -51.77860 -49.32549 2.45312 2.25174 -49.63890 922.73102
|
|
1155.0000 -53.21722 -50.71898 2.49824 2.22356 -49.86678 896.51694
|
|
1160.0000 -52.74817 -49.86917 2.87900 2.20515 -50.01570 890.28258
|
|
1165.0000 -53.25212 -50.29411 2.95802 2.20401 -50.02492 910.03235
|
|
1170.0000 -52.88231 -49.06758 3.81473 2.26983 -49.49260 964.53506
|
|
1175.0000 -51.67876 -47.93248 3.74628 2.39762 -48.45909 1024.05131
|
|
1180.0000 -53.39096 -50.33273 3.05823 2.28919 -49.33600 954.56537
|
|
1185.0000 -52.26228 -50.12034 2.14194 2.15963 -50.38378 829.50214
|
|
1190.0000 -52.97475 -50.85114 2.12361 2.27935 -49.41556 946.08376
|
|
1195.0000 -52.22901 -49.95547 2.27353 2.14065 -50.53730 828.19905
|
|
1200.0000 -52.51760 -49.59119 2.92641 2.21808 -49.91107 896.89612
|
|
1205.0000 -51.44965 -48.06152 3.38813 2.35073 -48.83830 1030.63968
|
|
1210.0000 -52.21061 -49.28135 2.92926 2.37044 -48.67886 1048.90739
|
|
1215.0000 -51.06835 -48.61107 2.45728 2.29134 -49.31857 978.13528
|
|
1220.0000 -52.64061 -49.31336 3.32725 2.35641 -48.79234 919.69787
|
|
1225.0000 -52.37394 -48.56797 3.80598 2.33546 -48.96180 1053.07580
|
|
1230.0000 -51.47464 -47.89489 3.57976 2.41342 -48.33130 1061.25968
|
|
1235.0000 -51.70000 -49.00419 2.69581 2.38433 -48.56658 1075.45214
|
|
1240.0000 -52.78294 -49.77595 3.00699 2.26734 -49.51273 987.11698
|
|
1245.0000 -52.23597 -49.38362 2.85235 2.28277 -49.38788 977.20426
|
|
1250.0000 -52.07560 -48.56586 3.50974 2.28101 -49.40215 984.79180
|
|
FREEZING PROCESS: loop number 6 T-loop= 1022.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1022.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.03719 0.63305 0.33448
|
|
force_rgl> df(natom) 2.83956 -1.07478 2.10348
|
|
1255.0000 -51.81553 -48.43879 3.37675 2.39496 -48.48055 1083.10939
|
|
1260.0000 -51.14549 -47.93895 3.20653 2.45295 -48.01161 1083.57098
|
|
1265.0000 -51.32652 -48.63119 2.69533 2.40979 -48.36066 1098.26852
|
|
1270.0000 -52.04850 -49.27694 2.77156 2.34961 -48.84735 1035.43176
|
|
1275.0000 -51.49681 -48.02090 3.47590 2.34510 -48.88385 1002.93713
|
|
1280.0000 -51.37781 -48.10346 3.27435 2.43533 -48.15406 1098.02009
|
|
1285.0000 -50.73652 -47.46851 3.26801 2.51166 -47.53672 1161.45286
|
|
1290.0000 -51.03346 -48.30673 2.72674 2.48554 -47.74798 1055.74196
|
|
1295.0000 -52.18908 -49.37174 2.81734 2.31837 -49.09997 992.53916
|
|
1300.0000 -52.45235 -49.44066 3.01168 2.29819 -49.26318 963.40645
|
|
1305.0000 -52.71982 -49.97163 2.74819 2.31505 -49.12681 983.09761
|
|
1310.0000 -52.27185 -49.35715 2.91470 2.19786 -50.07461 941.81387
|
|
1315.0000 -51.94557 -48.86737 3.07819 2.24721 -49.67550 899.09413
|
|
1320.0000 -51.79861 -49.12828 2.67033 2.40734 -48.38042 1067.73844
|
|
1325.0000 -51.82251 -49.46376 2.35876 2.23360 -49.78562 903.70213
|
|
1330.0000 -52.65760 -49.99034 2.66726 2.30697 -49.19216 931.98706
|
|
1335.0000 -51.89105 -49.06633 2.82472 2.32439 -49.05133 999.82230
|
|
1340.0000 -52.91999 -50.22740 2.69259 2.32019 -49.08526 983.52253
|
|
1345.0000 -52.49279 -49.62898 2.86381 2.26245 -49.55227 873.90294
|
|
1350.0000 -52.18120 -49.32951 2.85169 2.26008 -49.57142 951.15098
|
|
1355.0000 -52.42918 -49.92422 2.50495 2.20158 -50.04454 921.76566
|
|
1360.0000 -52.16304 -49.39445 2.76859 2.30864 -49.17869 1007.49578
|
|
1365.0000 -52.39485 -48.86806 3.52678 2.30909 -49.17508 997.95111
|
|
1370.0000 -52.26445 -49.91173 2.35272 2.29079 -49.32305 941.18933
|
|
1375.0000 -51.49638 -48.87456 2.62182 2.30098 -49.24067 956.13272
|
|
1380.0000 -52.42281 -49.74064 2.68217 2.28964 -49.33232 970.72163
|
|
1385.0000 -52.03011 -49.20688 2.82323 2.28562 -49.36486 939.36634
|
|
1390.0000 -52.66635 -49.94183 2.72451 2.23617 -49.76483 924.07088
|
|
1395.0000 -51.65100 -48.52753 3.12346 2.31772 -49.10528 1025.37806
|
|
1400.0000 -51.40714 -48.20346 3.20368 2.38617 -48.55164 1095.40519
|
|
1405.0000 -52.07887 -48.56828 3.51059 2.41824 -48.29232 1063.99643
|
|
1410.0000 -52.17075 -49.37478 2.79598 2.32641 -49.03500 993.36976
|
|
1415.0000 -52.48344 -48.33909 4.14436 2.35498 -48.80395 1020.60681
|
|
1420.0000 -52.57851 -48.55395 4.02456 2.36575 -48.71681 1031.09102
|
|
1425.0000 -51.92547 -48.62793 3.29754 2.31699 -49.11117 936.05879
|
|
1430.0000 -51.66903 -48.76854 2.90048 2.31814 -49.10187 975.78865
|
|
1435.0000 -52.25656 -49.58205 2.67451 2.32402 -49.05430 955.66907
|
|
1440.0000 -51.71708 -48.45166 3.26542 2.33784 -48.94256 1009.08023
|
|
1445.0000 -52.51437 -49.05839 3.45597 2.33043 -49.00246 1042.41088
|
|
1450.0000 -51.24779 -48.24543 3.00236 2.40522 -48.39758 1058.00436
|
|
1455.0000 -52.08379 -49.98516 2.09863 2.33453 -48.96930 989.39730
|
|
1460.0000 -51.14483 -48.20002 2.94481 2.31636 -49.11623 945.36323
|
|
1465.0000 -51.12368 -48.29610 2.82758 2.45255 -48.01479 1085.48991
|
|
1470.0000 -53.21355 -50.17507 3.03848 2.32139 -49.07559 965.94698
|
|
1475.0000 -52.49029 -49.61734 2.87294 2.16842 -50.31277 853.92169
|
|
1480.0000 -52.73414 -48.51930 4.21483 2.29950 -49.25264 985.77786
|
|
1485.0000 -52.61268 -49.85323 2.75945 2.26655 -49.51907 961.69726
|
|
1490.0000 -52.00355 -48.89782 3.10573 2.22150 -49.88348 895.70029
|
|
1495.0000 -52.07997 -49.44863 2.63134 2.33519 -48.96400 1010.36808
|
|
1500.0000 -51.90022 -48.75319 3.14703 2.31241 -49.14823 1045.37258
|
|
FREEZING PROCESS: loop number 7 T-loop= 997.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 997.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.83104 -3.00456 0.60373
|
|
force_rgl> df(natom) 2.60465 0.46740 2.42846
|
|
1505.0000 -51.36658 -48.15473 3.21185 2.40338 -48.41250 1013.04338
|
|
1510.0000 -51.34832 -48.63589 2.71243 2.34492 -48.88525 982.95808
|
|
1515.0000 -51.06780 -48.92028 2.14752 2.32087 -49.07980 955.65832
|
|
1520.0000 -52.37125 -50.35686 2.01438 2.26082 -49.56545 914.06129
|
|
1525.0000 -53.33856 -50.11655 3.22201 2.18701 -50.16235 878.88720
|
|
1530.0000 -51.22769 -48.82582 2.40188 2.31372 -49.13761 985.91465
|
|
1535.0000 -52.81629 -49.91964 2.89666 2.32319 -49.06101 1026.07641
|
|
1540.0000 -52.83403 -50.33975 2.49428 2.21606 -49.92743 927.17856
|
|
1545.0000 -51.75882 -49.20929 2.54953 2.24822 -49.66731 912.88365
|
|
1550.0000 -51.75365 -49.08266 2.67099 2.27487 -49.45181 956.27155
|
|
1555.0000 -52.19668 -49.17951 3.01717 2.28089 -49.40311 957.26876
|
|
1560.0000 -52.07904 -49.29117 2.78787 2.31952 -49.09073 1011.16582
|
|
1565.0000 -50.84615 -48.07919 2.76696 2.35901 -48.77131 978.54885
|
|
1570.0000 -50.15498 -47.04863 3.10635 2.57157 -47.05225 1231.69275
|
|
1575.0000 -49.94700 -46.61837 3.32863 2.65874 -46.34727 1255.54227
|
|
1580.0000 -52.00133 -49.05019 2.95114 2.51249 -47.53004 1168.12203
|
|
1585.0000 -52.19631 -49.55345 2.64286 2.23359 -49.78563 873.00674
|
|
1590.0000 -51.72480 -48.78930 2.93550 2.29892 -49.25729 942.24527
|
|
1595.0000 -51.24988 -48.18615 3.06373 2.42329 -48.25144 1102.31427
|
|
1600.0000 -51.87744 -49.03615 2.84129 2.34753 -48.86418 1012.12017
|
|
1605.0000 -52.06598 -49.16817 2.89781 2.32990 -49.00674 1024.22111
|
|
1610.0000 -53.08069 -50.58163 2.49906 2.19470 -50.10016 828.76923
|
|
1615.0000 -52.04143 -48.49365 3.54778 2.33968 -48.92767 1051.02027
|
|
1620.0000 -52.76143 -49.66046 3.10097 2.30648 -49.19617 995.87524
|
|
1625.0000 -52.12865 -48.74104 3.38761 2.38835 -48.53400 1114.87149
|
|
1630.0000 -51.52088 -48.69028 2.83059 2.35156 -48.83158 1035.98478
|
|
1635.0000 -51.07280 -48.34480 2.72800 2.35498 -48.80393 1010.07275
|
|
1640.0000 -52.17284 -48.90037 3.27247 2.42604 -48.22925 1042.44431
|
|
1645.0000 -50.80885 -47.77125 3.03760 2.46283 -47.93163 1144.24557
|
|
1650.0000 -51.98943 -49.14292 2.84651 2.44047 -48.11249 1070.48697
|
|
1655.0000 -52.36001 -49.60525 2.75476 2.26158 -49.55927 926.11579
|
|
1660.0000 -51.86159 -49.49537 2.36622 2.19028 -50.13593 868.52662
|
|
1665.0000 -52.70995 -49.31076 3.39919 2.29741 -49.26955 960.81777
|
|
1670.0000 -52.40541 -49.25975 3.14566 2.31879 -49.09660 1005.19927
|
|
1675.0000 -51.89577 -49.48321 2.41256 2.33353 -48.97739 1042.18053
|
|
1680.0000 -51.59327 -48.57584 3.01743 2.27951 -49.41424 948.73852
|
|
1685.0000 -52.14269 -49.65763 2.48506 2.24987 -49.65401 908.14501
|
|
1690.0000 -52.12524 -48.60329 3.52195 2.32822 -49.02030 1008.78017
|
|
1695.0000 -52.03968 -48.55110 3.48858 2.38187 -48.58647 1086.80563
|
|
1700.0000 -52.07549 -49.29431 2.78118 2.37225 -48.66424 972.55233
|
|
1705.0000 -51.68116 -48.35781 3.32335 2.38599 -48.55315 1012.27677
|
|
1710.0000 -51.99262 -49.91856 2.07405 2.32969 -49.00844 1014.91169
|
|
1715.0000 -50.72064 -47.73893 2.98171 2.34471 -48.88696 1007.54610
|
|
1720.0000 -52.50117 -49.43882 3.06234 2.40249 -48.41965 1079.79986
|
|
1725.0000 -52.34834 -49.23532 3.11301 2.31230 -49.14910 984.10848
|
|
1730.0000 -52.92578 -49.72277 3.20300 2.21623 -49.92607 932.31935
|
|
1735.0000 -52.76828 -49.73439 3.03389 2.24634 -49.68252 969.31352
|
|
1740.0000 -52.35775 -49.07987 3.27788 2.22720 -49.83734 938.08030
|
|
1745.0000 -50.66966 -47.93039 2.73928 2.43146 -48.18537 1102.70180
|
|
1750.0000 -51.64628 -48.71907 2.92721 2.37770 -48.62016 1080.16035
|
|
FREEZING PROCESS: loop number 8 T-loop= 972.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 972.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 8.97226 0.92046 -1.98550
|
|
force_rgl> df(natom) -0.53428 0.82031 -0.20583
|
|
1755.0000 -52.41767 -48.85239 3.56527 2.37390 -48.65086 1070.93236
|
|
1760.0000 -52.25014 -49.83335 2.41679 2.33204 -48.98940 1064.54485
|
|
1765.0000 -52.34453 -48.81922 3.52531 2.29171 -49.31558 975.24686
|
|
1770.0000 -50.81556 -48.08145 2.73411 2.37441 -48.64678 1055.46493
|
|
1775.0000 -51.58430 -48.05821 3.52609 2.41043 -48.35549 1071.84224
|
|
1780.0000 -52.37526 -49.72367 2.65159 2.31487 -49.12832 980.61826
|
|
1785.0000 -51.22757 -48.59595 2.63162 2.30587 -49.20113 987.28223
|
|
1790.0000 -51.67658 -48.17259 3.50399 2.40979 -48.36065 1056.26106
|
|
1795.0000 -52.06281 -49.98283 2.07998 2.38597 -48.55325 1005.27161
|
|
1800.0000 -52.63111 -49.48450 3.14661 2.24614 -49.68415 892.92986
|
|
1805.0000 -52.32234 -49.89077 2.43156 2.25318 -49.62721 975.43002
|
|
1810.0000 -51.44183 -48.57159 2.87024 2.30312 -49.22337 1003.17122
|
|
1815.0000 -52.33965 -48.85518 3.48446 2.32164 -49.07354 997.94047
|
|
1820.0000 -52.48795 -48.68320 3.80475 2.33903 -48.93288 1017.02635
|
|
1825.0000 -52.55722 -48.40684 4.15038 2.35785 -48.78073 1063.39323
|
|
1830.0000 -51.87439 -48.47389 3.40050 2.38423 -48.56736 1138.92628
|
|
1835.0000 -52.26551 -50.12443 2.14108 2.30857 -49.17922 934.10058
|
|
1840.0000 -53.04297 -50.10667 2.93630 2.15901 -50.38881 832.61819
|
|
1845.0000 -51.07558 -47.92893 3.14666 2.35664 -48.79048 1062.02310
|
|
1850.0000 -52.46651 -49.42055 3.04596 2.38397 -48.56944 1047.44227
|
|
1855.0000 -51.51468 -48.41428 3.10040 2.30891 -49.17648 944.19675
|
|
1860.0000 -52.28103 -50.17545 2.10558 2.25431 -49.61806 971.69720
|
|
1865.0000 -52.99666 -50.59881 2.39785 2.18694 -50.16297 881.02922
|
|
1870.0000 -52.36511 -49.24496 3.12014 2.18924 -50.14433 868.73992
|
|
1875.0000 -52.27066 -49.65792 2.61274 2.31620 -49.11756 992.37316
|
|
1880.0000 -51.18381 -48.24902 2.93479 2.35713 -48.78652 1046.04675
|
|
1885.0000 -51.54113 -48.59287 2.94826 2.38855 -48.53243 1079.98129
|
|
1890.0000 -51.52811 -48.56435 2.96377 2.36821 -48.69689 982.75760
|
|
1895.0000 -52.34962 -49.43027 2.91935 2.35873 -48.77357 961.85278
|
|
1900.0000 -51.57534 -49.28489 2.29045 2.22134 -49.88475 871.67517
|
|
1905.0000 -52.22790 -49.78834 2.43956 2.28389 -49.37885 988.60716
|
|
1910.0000 -51.95074 -49.75515 2.19559 2.25377 -49.62243 874.74383
|
|
1915.0000 -52.23741 -50.20499 2.03243 2.17161 -50.28691 834.34314
|
|
1920.0000 -52.55124 -50.03698 2.51426 2.19797 -50.07377 835.05363
|
|
1925.0000 -52.54010 -50.25670 2.28340 2.22265 -49.87417 908.38898
|
|
1930.0000 -51.85537 -48.34806 3.50731 2.29354 -49.30079 935.24656
|
|
1935.0000 -51.72762 -48.34390 3.38372 2.40968 -48.36150 1094.09261
|
|
1940.0000 -52.05153 -48.57236 3.47917 2.39815 -48.45478 1019.41279
|
|
1945.0000 -52.21780 -48.55318 3.66462 2.41372 -48.32882 1111.63726
|
|
1950.0000 -52.04645 -48.76744 3.27900 2.41005 -48.35854 1055.44145
|
|
1955.0000 -51.91733 -49.22876 2.68857 2.32723 -49.02838 1014.17670
|
|
1960.0000 -52.09148 -48.94144 3.15004 2.30913 -49.17477 961.70001
|
|
1965.0000 -52.66440 -49.63638 3.02802 2.28494 -49.37038 919.83859
|
|
1970.0000 -52.68359 -49.98521 2.69839 2.19287 -50.11498 853.68021
|
|
1975.0000 -51.68556 -48.97674 2.70882 2.27441 -49.45556 968.49612
|
|
1980.0000 -52.93757 -50.40998 2.52759 2.26963 -49.49421 949.82913
|
|
1985.0000 -51.99498 -49.29744 2.69754 2.19971 -50.05965 906.55157
|
|
1990.0000 -53.43112 -49.70757 3.72356 2.23488 -49.77523 904.36291
|
|
1995.0000 -52.63498 -49.55442 3.08056 2.23951 -49.73776 981.34823
|
|
2000.0000 -51.69589 -49.03126 2.66464 2.26652 -49.51932 934.69946
|
|
FREEZING PROCESS: loop number 9 T-loop= 947.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 947.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.74429 1.68443 1.59410
|
|
force_rgl> df(natom) 2.56989 -1.69141 1.34946
|
|
2005.0000 -52.21347 -49.29607 2.91740 2.30348 -49.22039 943.81142
|
|
2010.0000 -52.32513 -48.94464 3.38049 2.33899 -48.93323 1061.34616
|
|
2015.0000 -51.41417 -48.27997 3.13420 2.31305 -49.14304 1022.15229
|
|
2020.0000 -52.44360 -49.35759 3.08601 2.36481 -48.72445 973.60979
|
|
2025.0000 -51.19694 -48.94268 2.25426 2.30490 -49.20892 936.41342
|
|
2030.0000 -52.57027 -50.13492 2.43535 2.26615 -49.52234 875.95031
|
|
2035.0000 -50.99674 -47.80996 3.18678 2.30528 -49.20588 979.60512
|
|
2040.0000 -51.86936 -49.47779 2.39156 2.37600 -48.63387 1059.70075
|
|
2045.0000 -51.68581 -48.55245 3.13336 2.31778 -49.10481 992.16512
|
|
2050.0000 -50.61811 -47.89070 2.72741 2.46747 -47.89410 1101.94139
|
|
2055.0000 -52.21034 -49.01402 3.19633 2.33044 -49.00238 1017.35599
|
|
2060.0000 -52.73246 -49.51531 3.21714 2.23354 -49.78603 885.05328
|
|
2065.0000 -51.16414 -48.60549 2.55865 2.36009 -48.76259 1081.65811
|
|
2070.0000 -52.36668 -49.63637 2.73031 2.30894 -49.17628 932.97042
|
|
2075.0000 -52.55634 -50.71564 1.84070 2.18659 -50.16574 825.33665
|
|
2080.0000 -52.13371 -49.34349 2.79021 2.19110 -50.12933 842.50927
|
|
2085.0000 -52.75053 -50.43333 2.31719 2.23128 -49.80432 901.62007
|
|
2090.0000 -52.84224 -50.45572 2.38652 2.19484 -50.09906 881.92733
|
|
2095.0000 -52.88226 -50.76080 2.12146 2.13193 -50.60788 806.48395
|
|
2100.0000 -52.39007 -49.37773 3.01234 2.25758 -49.59160 903.66170
|
|
2105.0000 -52.10481 -49.08731 3.01749 2.32991 -49.00670 871.80911
|
|
2110.0000 -52.22388 -48.06830 4.15557 2.35583 -48.79704 1008.87125
|
|
2115.0000 -51.34370 -49.25572 2.08797 2.38086 -48.59462 1031.17065
|
|
2120.0000 -51.94532 -49.39814 2.54717 2.26359 -49.54306 892.85334
|
|
2125.0000 -53.44479 -51.15045 2.29434 2.18514 -50.17751 879.10499
|
|
2130.0000 -52.75602 -50.76960 1.98642 2.03953 -51.35510 729.33911
|
|
2135.0000 -51.52039 -48.80533 2.71506 2.23911 -49.74098 948.16557
|
|
2140.0000 -51.86114 -49.18388 2.67726 2.26131 -49.56150 907.15077
|
|
2145.0000 -51.06831 -48.18382 2.88449 2.36675 -48.70870 1073.58556
|
|
2150.0000 -50.83590 -47.99317 2.84274 2.36800 -48.69859 1018.32291
|
|
2155.0000 -51.81471 -48.98574 2.82897 2.39063 -48.51561 1036.44700
|
|
2160.0000 -52.17885 -49.25670 2.92215 2.33557 -48.96092 943.91529
|
|
2165.0000 -52.16276 -49.80326 2.35950 2.30672 -49.19420 947.75905
|
|
2170.0000 -52.55576 -49.24423 3.31153 2.26349 -49.54383 916.23278
|
|
2175.0000 -52.34514 -49.66467 2.68047 2.30765 -49.18671 994.48465
|
|
2180.0000 -52.38027 -49.47883 2.90144 2.25524 -49.61060 979.28439
|
|
2185.0000 -52.13763 -49.63776 2.49987 2.32836 -49.01922 975.63171
|
|
2190.0000 -52.07942 -49.69940 2.38003 2.25045 -49.64930 866.04491
|
|
2195.0000 -53.15303 -49.76265 3.39037 2.18673 -50.16466 893.47553
|
|
2200.0000 -51.87223 -48.30035 3.57188 2.27909 -49.41766 1002.75051
|
|
2205.0000 -51.27352 -48.09152 3.18200 2.40882 -48.36845 1029.41313
|
|
2210.0000 -52.28052 -48.55074 3.72978 2.33700 -48.94930 989.59172
|
|
2215.0000 -52.62248 -49.69717 2.92531 2.23443 -49.77890 979.07894
|
|
2220.0000 -52.49427 -49.48739 3.00688 2.24725 -49.67519 936.15482
|
|
2225.0000 -52.32831 -49.54573 2.78258 2.29646 -49.27718 976.61568
|
|
2230.0000 -52.58788 -49.62726 2.96061 2.24718 -49.67573 943.22316
|
|
2235.0000 -52.07029 -48.77398 3.29631 2.30895 -49.17621 967.97415
|
|
2240.0000 -52.25144 -49.11168 3.13976 2.36266 -48.74177 1029.33018
|
|
2245.0000 -53.16191 -49.45096 3.71095 2.24826 -49.66702 954.03454
|
|
2250.0000 -53.02013 -49.81759 3.20254 2.25173 -49.63893 977.50294
|
|
FREEZING PROCESS: loop number 10 T-loop= 922.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 922.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.08460 3.17115 1.74099
|
|
force_rgl> df(natom) 2.41721 0.80764 -1.89457
|
|
2255.0000 -52.44418 -49.41542 3.02876 2.23063 -49.80958 970.82169
|
|
2260.0000 -52.54493 -49.40665 3.13827 2.26072 -49.56622 887.49234
|
|
2265.0000 -52.00600 -49.34257 2.66343 2.35191 -48.82872 1007.60745
|
|
2270.0000 -52.68826 -49.45875 3.22951 2.26456 -49.53519 902.11849
|
|
2275.0000 -52.29602 -49.62663 2.66939 2.21461 -49.93914 928.39805
|
|
2280.0000 -51.17749 -48.71836 2.45913 2.29931 -49.25415 892.13195
|
|
2285.0000 -52.27885 -49.11691 3.16194 2.30245 -49.22875 1018.09897
|
|
2290.0000 -51.58647 -48.82041 2.76606 2.30532 -49.20555 945.15854
|
|
2295.0000 -52.09837 -49.37683 2.72154 2.28547 -49.36606 951.81493
|
|
2300.0000 -52.16717 -49.38649 2.78069 2.29365 -49.29993 943.62287
|
|
2305.0000 -51.92020 -48.75866 3.16155 2.33515 -48.96425 980.43993
|
|
2310.0000 -52.74144 -49.86813 2.87331 2.35449 -48.80790 1031.53202
|
|
2315.0000 -53.12833 -49.69649 3.43184 2.26257 -49.55131 948.63795
|
|
2320.0000 -53.12157 -50.76680 2.35478 2.20803 -49.99237 944.84245
|
|
2325.0000 -53.39476 -49.79133 3.60344 2.17068 -50.29449 910.16340
|
|
2330.0000 -51.78651 -49.04020 2.74631 2.24992 -49.65363 966.53483
|
|
2335.0000 -52.97055 -49.38916 3.58138 2.32051 -49.08271 1011.58050
|
|
2340.0000 -52.24086 -49.57289 2.66796 2.23687 -49.75916 1015.91158
|
|
2345.0000 -52.81823 -49.90102 2.91722 2.21431 -49.94162 926.90435
|
|
2350.0000 -51.60225 -49.08580 2.51645 2.27443 -49.45539 970.88998
|
|
2355.0000 -51.68457 -48.81297 2.87160 2.30956 -49.17129 968.60127
|
|
2360.0000 -51.95701 -49.10635 2.85067 2.31636 -49.11628 926.57731
|
|
2365.0000 -52.52820 -48.96105 3.56715 2.32218 -49.06921 973.52754
|
|
2370.0000 -50.93425 -48.76478 2.16946 2.27208 -49.47436 879.71541
|
|
2375.0000 -52.71529 -50.08014 2.63515 2.26534 -49.52892 904.25313
|
|
2380.0000 -52.33058 -49.08776 3.24282 2.25898 -49.58034 934.13069
|
|
2385.0000 -51.74779 -49.49584 2.25195 2.27523 -49.44887 953.81147
|
|
2390.0000 -52.56291 -49.14285 3.42006 2.25913 -49.57914 873.49711
|
|
2395.0000 -52.37449 -49.95181 2.42268 2.23281 -49.79201 895.63965
|
|
2400.0000 -51.30286 -48.44209 2.86077 2.33262 -48.98476 991.28688
|
|
2405.0000 -51.63667 -47.96737 3.66930 2.46202 -47.93822 1119.90335
|
|
2410.0000 -52.62452 -50.26096 2.36357 2.34509 -48.88386 1040.82271
|
|
2415.0000 -52.51098 -49.94838 2.56260 2.17528 -50.25723 868.27660
|
|
2420.0000 -52.87080 -49.85685 3.01395 2.18696 -50.16277 899.61239
|
|
2425.0000 -52.14044 -49.46699 2.67345 2.28875 -49.33953 987.90973
|
|
2430.0000 -53.55582 -50.67027 2.88555 2.18643 -50.16708 879.03627
|
|
2435.0000 -51.90755 -48.84473 3.06282 2.20736 -49.99783 883.59077
|
|
2440.0000 -52.06853 -49.27497 2.79356 2.33577 -48.95928 1004.98545
|
|
2445.0000 -52.99850 -50.10962 2.88888 2.28761 -49.34878 1002.59704
|
|
2450.0000 -52.48513 -49.61841 2.86673 2.21866 -49.90643 858.64994
|
|
2455.0000 -53.30919 -50.96649 2.34270 2.13196 -50.60757 797.85576
|
|
2460.0000 -52.76863 -50.42070 2.34794 2.09689 -50.89122 784.65408
|
|
2465.0000 -51.89996 -49.38480 2.51516 2.22685 -49.84019 947.02005
|
|
2470.0000 -52.56192 -49.04134 3.52058 2.28225 -49.39211 967.12342
|
|
2475.0000 -52.46269 -49.94228 2.52041 2.24845 -49.66545 989.44006
|
|
2480.0000 -52.76660 -50.16859 2.59801 2.24351 -49.70547 866.13287
|
|
2485.0000 -52.44100 -50.10967 2.33132 2.18485 -50.17982 832.05029
|
|
2490.0000 -52.79443 -49.91776 2.87667 2.22499 -49.85519 893.02652
|
|
2495.0000 -51.85448 -49.25530 2.59919 2.24825 -49.66706 954.29722
|
|
2500.0000 -51.69501 -48.76822 2.92679 2.37922 -48.60786 1060.39326
|
|
FREEZING PROCESS: loop number 11 T-loop= 897.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 897.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.24581 -2.79421 -1.01073
|
|
force_rgl> df(natom) -1.91354 -1.47326 -4.33365
|
|
2505.0000 -52.43158 -49.44231 2.98927 2.33848 -48.93735 1033.65527
|
|
2510.0000 -51.49530 -48.90409 2.59121 2.33921 -48.93143 980.16239
|
|
2515.0000 -53.01668 -50.04349 2.97319 2.27236 -49.47215 911.89724
|
|
2520.0000 -53.53897 -50.64492 2.89405 2.14932 -50.46718 841.21675
|
|
2525.0000 -52.54011 -50.31073 2.22938 2.18100 -50.21103 881.38321
|
|
2530.0000 -52.74051 -49.99619 2.74432 2.14846 -50.47413 796.23177
|
|
2535.0000 -52.91030 -50.21005 2.70025 2.18897 -50.14651 825.23217
|
|
2540.0000 -52.80870 -49.86481 2.94389 2.21781 -49.91326 869.28869
|
|
2545.0000 -52.77349 -49.90303 2.87046 2.20058 -50.05261 826.88181
|
|
2550.0000 -52.10277 -49.27999 2.82278 2.26162 -49.55899 855.02652
|
|
2555.0000 -52.89713 -50.32859 2.56853 2.23163 -49.80153 861.54764
|
|
2560.0000 -51.67413 -49.38580 2.28833 2.17365 -50.27041 806.90738
|
|
2565.0000 -52.64252 -48.67340 3.96912 2.26080 -49.56557 929.73438
|
|
2570.0000 -51.60023 -48.12764 3.47260 2.45800 -47.97077 1106.51314
|
|
2575.0000 -51.37296 -48.29273 3.08023 2.44346 -48.08829 1128.21250
|
|
2580.0000 -50.76434 -48.00153 2.76281 2.43108 -48.18844 1076.18779
|
|
2585.0000 -52.80901 -49.52528 3.28373 2.36721 -48.70498 1066.25207
|
|
2590.0000 -52.48272 -49.77491 2.70781 2.24205 -49.71723 908.14623
|
|
2595.0000 -52.20675 -49.22869 2.97805 2.34849 -48.85641 1066.98687
|
|
2600.0000 -51.75283 -49.32623 2.42660 2.30534 -49.20539 921.93305
|
|
2605.0000 -51.79887 -49.11927 2.67960 2.25615 -49.60323 884.58873
|
|
2610.0000 -53.35056 -49.78742 3.56314 2.22474 -49.85724 930.05018
|
|
2615.0000 -52.64478 -50.06940 2.57538 2.17012 -50.29902 861.41026
|
|
2620.0000 -52.44804 -49.90536 2.54268 2.21775 -49.91375 870.94569
|
|
2625.0000 -52.84657 -50.26736 2.57921 2.19044 -50.13468 918.94961
|
|
2630.0000 -52.34193 -48.98751 3.35442 2.19540 -50.09451 864.81699
|
|
2635.0000 -51.60488 -47.93045 3.67443 2.35102 -48.83591 1067.55566
|
|
2640.0000 -51.21126 -49.08500 2.12626 2.36694 -48.70721 1069.06251
|
|
2645.0000 -51.73788 -48.96695 2.77093 2.37264 -48.66112 955.12008
|
|
2650.0000 -53.22298 -50.64068 2.58230 2.22036 -49.89265 866.70273
|
|
2655.0000 -52.99576 -50.23791 2.75785 2.15824 -50.39505 831.28824
|
|
2660.0000 -51.70012 -49.43507 2.26505 2.18495 -50.17901 872.71456
|
|
2665.0000 -52.43486 -50.43643 1.99843 2.23706 -49.75758 907.67441
|
|
2670.0000 -52.83817 -49.97825 2.85992 2.17627 -50.24921 888.52023
|
|
2675.0000 -52.79242 -49.43570 3.35673 2.28350 -49.38204 923.14156
|
|
2680.0000 -52.03335 -49.20724 2.82612 2.25036 -49.65003 930.38728
|
|
2685.0000 -53.14253 -50.11858 3.02395 2.26884 -49.50061 950.56104
|
|
2690.0000 -53.24760 -50.67445 2.57315 2.13993 -50.54315 851.59499
|
|
2695.0000 -52.67550 -49.76802 2.90748 2.18379 -50.18840 844.45478
|
|
2700.0000 -51.66448 -49.74869 1.91578 2.24987 -49.65398 885.44663
|
|
2705.0000 -50.85303 -48.88320 1.96982 2.24312 -49.70859 862.18357
|
|
2710.0000 -51.07970 -47.97813 3.10157 2.38704 -48.54460 1051.29290
|
|
2715.0000 -51.81570 -49.22883 2.58688 2.40337 -48.41252 1088.68056
|
|
2720.0000 -52.47919 -49.05830 3.42089 2.34974 -48.84626 1000.36509
|
|
2725.0000 -52.59028 -50.52403 2.06626 2.21150 -49.96431 874.78682
|
|
2730.0000 -53.41399 -51.21506 2.19893 2.06742 -51.12958 725.85057
|
|
2735.0000 -52.85499 -50.37837 2.47662 2.08364 -50.99838 744.00554
|
|
2740.0000 -53.14192 -51.10254 2.03938 2.10067 -50.86069 810.01354
|
|
2745.0000 -53.13434 -50.15701 2.97732 2.13538 -50.57998 818.92163
|
|
2750.0000 -52.27440 -49.89819 2.37622 2.20552 -50.01265 870.31669
|
|
FREEZING PROCESS: loop number 12 T-loop= 872.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 872.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.86554 -2.18787 -0.52050
|
|
force_rgl> df(natom) -0.58074 1.82793 -6.38372
|
|
2755.0000 -52.04074 -48.80499 3.23574 2.34047 -48.92125 1056.85818
|
|
2760.0000 -52.02350 -50.09652 1.92697 2.24316 -49.70824 894.78514
|
|
2765.0000 -53.03406 -50.54255 2.49152 2.15456 -50.42481 831.26145
|
|
2770.0000 -52.96921 -50.97900 1.99020 2.09760 -50.88546 778.72823
|
|
2775.0000 -53.14924 -51.41251 1.73673 2.03370 -51.40226 724.88184
|
|
2780.0000 -52.30244 -49.89353 2.40891 2.12164 -50.69104 774.76868
|
|
2785.0000 -52.11685 -49.48603 2.63082 2.21381 -49.94562 833.09858
|
|
2790.0000 -52.10002 -50.03624 2.06377 2.24717 -49.67581 925.30726
|
|
2795.0000 -52.60844 -49.86614 2.74230 2.15938 -50.38582 788.22867
|
|
2800.0000 -52.27750 -49.59913 2.67838 2.26942 -49.49586 904.66930
|
|
2805.0000 -53.30075 -50.79353 2.50722 2.19275 -50.11594 861.25736
|
|
2810.0000 -52.84389 -50.22166 2.62223 2.14849 -50.47395 839.74126
|
|
2815.0000 -53.09211 -50.90625 2.18586 2.13634 -50.57221 743.75221
|
|
2820.0000 -53.12634 -50.08480 3.04154 2.06681 -51.13453 723.33594
|
|
2825.0000 -52.97230 -50.74535 2.22695 2.12804 -50.63933 833.26857
|
|
2830.0000 -53.01474 -50.83494 2.17980 2.11807 -50.71997 777.84612
|
|
2835.0000 -52.77562 -49.55434 3.22128 2.20069 -50.05177 850.64352
|
|
2840.0000 -51.85549 -49.02404 2.83145 2.30213 -49.23130 936.95553
|
|
2845.0000 -51.90982 -49.39192 2.51790 2.24214 -49.71649 972.94469
|
|
2850.0000 -53.26824 -51.09806 2.17018 2.16030 -50.37841 776.96956
|
|
2855.0000 -53.30703 -51.23223 2.07480 2.04655 -51.29839 756.36449
|
|
2860.0000 -52.81444 -49.72425 3.09019 2.11898 -50.71260 801.49593
|
|
2865.0000 -52.35067 -49.82063 2.53005 2.26642 -49.52015 952.75501
|
|
2870.0000 -53.51267 -51.07012 2.44255 2.15970 -50.38328 802.24605
|
|
2875.0000 -53.28269 -50.41233 2.87036 2.07147 -51.09680 738.57971
|
|
2880.0000 -52.92033 -49.94085 2.97948 2.12256 -50.68362 785.58018
|
|
2885.0000 -52.52829 -50.58329 1.94500 2.17087 -50.29292 817.26389
|
|
2890.0000 -52.95612 -50.56239 2.39373 2.17433 -50.26491 827.11837
|
|
2895.0000 -52.73401 -50.40690 2.32711 2.16329 -50.35425 796.00648
|
|
2900.0000 -52.73527 -50.31858 2.41670 2.16997 -50.30019 835.16732
|
|
2905.0000 -52.89298 -50.78378 2.10921 2.10568 -50.82012 819.26026
|
|
2910.0000 -53.43189 -50.37938 3.05251 2.13769 -50.56122 805.80465
|
|
2915.0000 -52.66764 -50.04636 2.62128 2.18114 -50.20984 887.72780
|
|
2920.0000 -52.64418 -49.85873 2.78546 2.22116 -49.88618 907.97071
|
|
2925.0000 -52.52697 -49.63823 2.88874 2.25640 -49.60118 976.74881
|
|
2930.0000 -52.58530 -49.80064 2.78466 2.18471 -50.18097 812.92450
|
|
2935.0000 -52.35531 -49.96338 2.39193 2.23635 -49.76332 921.45315
|
|
2940.0000 -52.13859 -49.03106 3.10753 2.29477 -49.29086 954.28499
|
|
2945.0000 -51.29634 -48.00608 3.29026 2.30525 -49.20609 986.67242
|
|
2950.0000 -50.89376 -48.46750 2.42625 2.38487 -48.56221 1040.17595
|
|
2955.0000 -50.74948 -47.84931 2.90017 2.43649 -48.14470 1133.77671
|
|
2960.0000 -52.37977 -48.66332 3.71645 2.43483 -48.15813 1145.63705
|
|
2965.0000 -53.46001 -50.35774 3.10227 2.27904 -49.41806 937.40395
|
|
2970.0000 -52.99253 -50.71921 2.27333 2.12581 -50.65733 832.18831
|
|
2975.0000 -52.38749 -49.21383 3.17366 2.20846 -49.98889 845.03245
|
|
2980.0000 -51.54399 -48.65937 2.88463 2.39240 -48.50131 1050.30070
|
|
2985.0000 -51.93751 -47.79393 4.14358 2.50178 -47.61667 1157.79502
|
|
2990.0000 -52.35408 -49.75851 2.59557 2.31336 -49.14051 962.53154
|
|
2995.0000 -52.35183 -49.99566 2.35616 2.22701 -49.83885 864.54300
|
|
3000.0000 -52.23775 -49.78286 2.45489 2.26005 -49.57167 890.21182
|
|
FREEZING PROCESS: loop number 13 T-loop= 847.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 847.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.22027 -1.50719 -2.68169
|
|
force_rgl> df(natom) -1.70719 0.86904 -0.19565
|
|
3005.0000 -52.29299 -49.12961 3.16338 2.25255 -49.63234 905.19190
|
|
3010.0000 -52.20057 -49.32521 2.87536 2.28458 -49.37324 888.79958
|
|
3015.0000 -52.14648 -48.95655 3.18994 2.36266 -48.74182 1074.22768
|
|
3020.0000 -52.47493 -50.25429 2.22065 2.27935 -49.41559 907.07455
|
|
3025.0000 -53.15621 -51.07381 2.08240 2.10889 -50.79417 724.81465
|
|
3030.0000 -52.94564 -50.64244 2.30321 2.16870 -50.31047 810.99617
|
|
3035.0000 -53.31626 -51.13151 2.18475 2.12167 -50.69084 806.69081
|
|
3040.0000 -53.18228 -51.35918 1.82310 2.02268 -51.49141 695.08924
|
|
3045.0000 -52.20535 -49.47747 2.72788 2.11677 -50.73046 755.44968
|
|
3050.0000 -51.17561 -49.33128 1.84433 2.30009 -49.24786 955.29785
|
|
3055.0000 -52.39802 -48.99660 3.40142 2.27515 -49.44951 919.10006
|
|
3060.0000 -51.99611 -49.68264 2.31348 2.27971 -49.41270 968.65479
|
|
3065.0000 -52.13101 -48.90666 3.22435 2.34517 -48.88329 1000.15401
|
|
3070.0000 -52.93851 -49.78631 3.15219 2.26973 -49.49335 906.54810
|
|
3075.0000 -52.56739 -49.71991 2.84748 2.26070 -49.56644 941.18034
|
|
3080.0000 -53.14279 -50.50455 2.63824 2.18993 -50.13876 907.31981
|
|
3085.0000 -53.06853 -50.97020 2.09833 2.14304 -50.51803 813.27355
|
|
3090.0000 -53.34489 -50.66161 2.68328 2.17867 -50.22982 872.87081
|
|
3095.0000 -52.87748 -50.14914 2.72834 2.13884 -50.55200 810.10858
|
|
3100.0000 -52.73376 -50.50082 2.23293 2.17290 -50.27654 830.49496
|
|
3105.0000 -52.21807 -49.94139 2.27668 2.16215 -50.36346 860.75685
|
|
3110.0000 -51.11386 -48.17962 2.93424 2.29980 -49.25017 955.02489
|
|
3115.0000 -51.56793 -48.93628 2.63165 2.39569 -48.47468 1043.99283
|
|
3120.0000 -52.69642 -50.59264 2.10379 2.17605 -50.25102 783.89899
|
|
3125.0000 -52.86873 -50.14785 2.72088 2.19390 -50.10667 869.53352
|
|
3130.0000 -52.30723 -49.52742 2.77981 2.23713 -49.75705 955.81074
|
|
3135.0000 -52.93775 -50.30365 2.63410 2.23045 -49.81108 920.25459
|
|
3140.0000 -52.33590 -50.43301 1.90289 2.11314 -50.75978 778.71664
|
|
3145.0000 -53.08629 -50.44564 2.64066 2.10782 -50.80285 763.33000
|
|
3150.0000 -53.05437 -50.55681 2.49755 2.08614 -50.97818 762.68103
|
|
3155.0000 -52.82879 -50.12258 2.70622 2.17835 -50.23241 887.21892
|
|
3160.0000 -52.70217 -50.36189 2.34028 2.13858 -50.55407 766.40441
|
|
3165.0000 -52.14275 -50.54479 1.59796 2.13635 -50.57214 704.26848
|
|
3170.0000 -52.49874 -50.60601 1.89274 2.12123 -50.69435 768.52587
|
|
3175.0000 -52.57331 -50.13697 2.43635 2.17610 -50.25065 834.76373
|
|
3180.0000 -52.15990 -49.39622 2.76367 2.24626 -49.68320 930.36467
|
|
3185.0000 -52.45182 -49.90415 2.54766 2.17759 -50.23857 803.95849
|
|
3190.0000 -52.98656 -50.15386 2.83270 2.20322 -50.03126 907.72965
|
|
3195.0000 -52.98918 -50.93109 2.05809 2.15666 -50.40783 843.93431
|
|
3200.0000 -52.55748 -50.20642 2.35107 2.17252 -50.27954 848.84652
|
|
3205.0000 -53.90314 -51.53826 2.36488 2.07437 -51.07333 743.94999
|
|
3210.0000 -53.02866 -51.67908 1.34958 2.01583 -51.54683 752.76716
|
|
3215.0000 -52.83550 -49.37391 3.46160 2.15627 -50.41104 896.50999
|
|
3220.0000 -52.86635 -50.44080 2.42555 2.19323 -50.11204 906.33010
|
|
3225.0000 -52.07219 -49.88851 2.18369 2.15848 -50.39315 837.35575
|
|
3230.0000 -51.85372 -49.17964 2.67408 2.24211 -49.71674 956.02005
|
|
3235.0000 -52.06997 -49.30701 2.76296 2.26553 -49.52735 922.61801
|
|
3240.0000 -51.93059 -49.00245 2.92814 2.32027 -49.08462 952.72928
|
|
3245.0000 -51.63597 -49.51696 2.11902 2.35367 -48.81447 1039.38029
|
|
3250.0000 -51.42164 -49.09567 2.32597 2.31965 -49.08962 989.86241
|
|
FREEZING PROCESS: loop number 14 T-loop= 822.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 822.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.96291 -1.70147 -0.35065
|
|
force_rgl> df(natom) -1.48143 1.42944 -1.24024
|
|
3255.0000 -51.50166 -48.85364 2.64801 2.31487 -49.12834 933.47880
|
|
3260.0000 -52.62097 -50.52665 2.09432 2.27583 -49.44407 936.78689
|
|
3265.0000 -53.46080 -50.62104 2.83976 2.16973 -50.30211 879.56695
|
|
3270.0000 -53.49406 -51.54127 1.95279 2.03730 -51.37321 739.42329
|
|
3275.0000 -54.01852 -50.96904 3.04948 2.03736 -51.37269 810.00203
|
|
3280.0000 -53.15621 -50.37287 2.78334 2.15914 -50.38776 882.43140
|
|
3285.0000 -52.89941 -50.14026 2.75916 2.16575 -50.33435 883.07646
|
|
3290.0000 -52.77392 -49.89909 2.87483 2.20693 -50.00128 878.30025
|
|
3295.0000 -53.30068 -50.11745 3.18323 2.17120 -50.29028 897.54743
|
|
3300.0000 -51.87270 -49.38520 2.48750 2.22415 -49.86201 940.91399
|
|
3305.0000 -52.48054 -50.08835 2.39219 2.30655 -49.19556 951.38089
|
|
3310.0000 -53.58132 -50.51783 3.06349 2.12887 -50.63258 822.84785
|
|
3315.0000 -53.38634 -50.75307 2.63327 2.07234 -51.08977 757.29452
|
|
3320.0000 -52.45474 -49.90987 2.54488 2.14662 -50.48906 847.21315
|
|
3325.0000 -52.46662 -49.83526 2.63136 2.21496 -49.93635 886.67235
|
|
3330.0000 -52.86270 -50.51209 2.35061 2.21362 -49.94715 845.82808
|
|
3335.0000 -53.46518 -50.58897 2.87620 2.13860 -50.55391 784.50661
|
|
3340.0000 -52.66708 -49.68381 2.98327 2.10651 -50.81344 765.46334
|
|
3345.0000 -53.07790 -50.18046 2.89744 2.27956 -49.41390 957.78145
|
|
3350.0000 -52.22457 -49.98702 2.23755 2.17029 -50.29764 818.28462
|
|
3355.0000 -52.71262 -50.58730 2.12532 2.20365 -50.02784 816.55350
|
|
3360.0000 -53.72148 -51.79301 1.92848 2.08253 -51.00736 798.31207
|
|
3365.0000 -53.01563 -51.04608 1.96955 2.07720 -51.05047 769.57850
|
|
3370.0000 -53.80114 -51.34601 2.45512 2.02150 -51.50092 752.60706
|
|
3375.0000 -53.57836 -51.42476 2.15360 2.08081 -51.02126 788.93788
|
|
3380.0000 -52.61934 -49.79838 2.82096 2.15373 -50.43152 857.83073
|
|
3385.0000 -52.65672 -49.49580 3.16092 2.27137 -49.48013 941.55292
|
|
3390.0000 -51.94921 -49.86600 2.08321 2.12275 -50.68208 794.42870
|
|
3395.0000 -52.21500 -49.92589 2.28911 2.22983 -49.81604 850.12646
|
|
3400.0000 -53.17632 -50.68187 2.49445 2.14368 -50.51278 750.12244
|
|
3405.0000 -52.16033 -49.73871 2.42162 2.22449 -49.85928 916.20521
|
|
3410.0000 -53.05105 -50.63681 2.41424 2.15107 -50.45301 769.27289
|
|
3415.0000 -52.68051 -49.95596 2.72455 2.15979 -50.38255 844.88715
|
|
3420.0000 -52.47609 -49.68670 2.78939 2.18898 -50.14648 863.43423
|
|
3425.0000 -52.35107 -49.82318 2.52789 2.23900 -49.74190 936.63664
|
|
3430.0000 -52.21805 -49.72456 2.49349 2.25721 -49.59463 904.72432
|
|
3435.0000 -53.38139 -51.18945 2.19194 2.07382 -51.07784 786.96168
|
|
3440.0000 -52.99276 -50.39235 2.60041 2.05476 -51.23200 777.43784
|
|
3445.0000 -52.76732 -50.13470 2.63262 2.13397 -50.59135 800.96841
|
|
3450.0000 -53.38779 -50.73814 2.64966 2.12920 -50.62995 844.86021
|
|
3455.0000 -53.10661 -50.90705 2.19957 2.16528 -50.33814 873.01878
|
|
3460.0000 -53.49917 -50.72218 2.77700 2.12404 -50.67165 833.71498
|
|
3465.0000 -52.66598 -50.38984 2.27613 2.17142 -50.28847 845.62839
|
|
3470.0000 -52.99441 -50.60236 2.39205 2.11114 -50.77597 738.25467
|
|
3475.0000 -52.89571 -50.88672 2.00899 2.13725 -50.56481 844.01083
|
|
3480.0000 -52.96803 -50.74758 2.22045 2.07901 -51.03585 732.11544
|
|
3485.0000 -52.36741 -49.35742 3.00999 2.17269 -50.27819 861.37962
|
|
3490.0000 -53.22327 -50.93433 2.28895 2.18282 -50.19626 913.85092
|
|
3495.0000 -53.28471 -50.82307 2.46165 2.08848 -50.95926 768.80282
|
|
3500.0000 -53.46780 -51.20894 2.25886 2.12795 -50.64000 813.97275
|
|
FREEZING PROCESS: loop number 15 T-loop= 797.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 797.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.91489 4.80776 0.56934
|
|
force_rgl> df(natom) -1.82442 -2.98825 3.23911
|
|
3505.0000 -53.70941 -51.60775 2.10166 2.04055 -51.34690 721.66086
|
|
3510.0000 -53.52315 -51.83161 1.69153 2.05130 -51.25993 753.85660
|
|
3515.0000 -53.48062 -51.49733 1.98329 1.98719 -51.77841 666.19148
|
|
3520.0000 -53.92653 -52.10613 1.82039 2.02127 -51.50282 691.99307
|
|
3525.0000 -53.81334 -51.70375 2.10959 2.01669 -51.53984 639.45604
|
|
3530.0000 -53.25458 -50.81637 2.43820 2.07810 -51.04322 763.67051
|
|
3535.0000 -53.77976 -51.53799 2.24176 2.03261 -51.41113 738.59535
|
|
3540.0000 -53.56705 -50.98623 2.58082 2.06491 -51.14985 715.37287
|
|
3545.0000 -52.51781 -50.02040 2.49741 2.14941 -50.46647 846.97657
|
|
3550.0000 -52.51484 -49.93666 2.57818 2.17596 -50.25176 804.38335
|
|
3555.0000 -52.95352 -50.42435 2.52917 2.15596 -50.41352 834.21236
|
|
3560.0000 -52.77595 -50.92331 1.85264 2.09505 -50.90615 791.50237
|
|
3565.0000 -53.63181 -51.21691 2.41490 2.04991 -51.27115 721.14819
|
|
3570.0000 -53.25708 -51.10232 2.15476 2.09114 -50.93776 807.07295
|
|
3575.0000 -53.54578 -51.78816 1.75763 2.01348 -51.56586 697.34938
|
|
3580.0000 -53.17380 -50.94644 2.22736 2.03007 -51.43166 711.13971
|
|
3585.0000 -53.09042 -51.17612 1.91430 2.10423 -50.83191 829.23198
|
|
3590.0000 -53.26348 -51.28561 1.97787 2.01697 -51.53756 699.83118
|
|
3595.0000 -53.34937 -51.28151 2.06786 2.02996 -51.43252 697.25258
|
|
3600.0000 -53.43455 -51.16408 2.27047 2.09637 -50.89547 791.50593
|
|
3605.0000 -53.40724 -51.40221 2.00503 2.04962 -51.27356 744.85557
|
|
3610.0000 -53.60790 -51.62774 1.98016 2.07532 -51.06571 759.42573
|
|
3615.0000 -53.16654 -51.25674 1.90979 2.06173 -51.17556 781.08641
|
|
3620.0000 -53.67185 -51.10119 2.57066 2.06407 -51.15670 762.65336
|
|
3625.0000 -53.22998 -50.84775 2.38224 2.13910 -50.54982 797.91612
|
|
3630.0000 -53.04801 -49.96425 3.08376 2.14440 -50.50699 858.97426
|
|
3635.0000 -52.91799 -51.00391 1.91408 2.18331 -50.19230 849.46860
|
|
3640.0000 -53.15708 -50.52735 2.62972 2.11418 -50.75136 760.20616
|
|
3645.0000 -53.11650 -50.56045 2.55605 2.18293 -50.19541 862.83112
|
|
3650.0000 -53.48876 -51.35541 2.13335 2.12148 -50.69233 814.76260
|
|
3655.0000 -53.65508 -50.90862 2.74647 1.99928 -51.68070 680.06654
|
|
3660.0000 -53.18006 -50.10182 3.07824 2.08956 -50.95048 772.08737
|
|
3665.0000 -52.77168 -50.46911 2.30258 2.12443 -50.66847 797.51021
|
|
3670.0000 -52.79088 -50.02219 2.76869 2.16703 -50.32400 873.14787
|
|
3675.0000 -52.48591 -50.54456 1.94135 2.12533 -50.66120 800.59213
|
|
3680.0000 -53.21383 -51.08424 2.12959 2.07998 -51.02797 783.62866
|
|
3685.0000 -52.62031 -50.37801 2.24230 2.11334 -50.75820 845.78649
|
|
3690.0000 -53.59204 -51.79046 1.80158 2.08634 -50.97654 726.06274
|
|
3695.0000 -53.29122 -51.23319 2.05803 1.97484 -51.87830 609.12407
|
|
3700.0000 -52.92160 -51.22273 1.69886 2.02504 -51.47234 712.39451
|
|
3705.0000 -53.49849 -51.73902 1.75947 1.99133 -51.74493 677.07909
|
|
3710.0000 -54.37454 -51.63574 2.73879 1.97666 -51.86360 652.37740
|
|
3715.0000 -53.43057 -51.10937 2.32120 2.01891 -51.52193 679.99950
|
|
3720.0000 -53.53083 -51.73007 1.80075 2.06276 -51.16727 717.57450
|
|
3725.0000 -54.16395 -51.67599 2.48797 2.01155 -51.58142 680.67930
|
|
3730.0000 -53.52209 -50.38318 3.13891 2.08422 -50.99367 782.51461
|
|
3735.0000 -53.25103 -50.44704 2.80399 2.14087 -50.53552 805.33277
|
|
3740.0000 -53.65049 -51.63961 2.01088 2.06201 -51.17332 708.70005
|
|
3745.0000 -54.47584 -52.61507 1.86077 1.94822 -52.09361 638.90192
|
|
3750.0000 -53.70347 -51.79456 1.90891 1.97714 -51.85970 690.03733
|
|
FREEZING PROCESS: loop number 16 T-loop= 772.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 772.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.44850 -1.19614 1.34723
|
|
force_rgl> df(natom) -4.41253 0.06032 1.07101
|
|
3755.0000 -54.16353 -52.23470 1.92883 1.96126 -51.98818 638.78499
|
|
3760.0000 -53.86095 -51.90729 1.95366 1.95552 -52.03454 638.99837
|
|
3765.0000 -53.13856 -51.12909 2.00947 1.98974 -51.75784 651.55660
|
|
3770.0000 -54.08925 -51.88922 2.20002 2.03660 -51.37886 709.09461
|
|
3775.0000 -53.88089 -51.96212 1.91877 2.02865 -51.44314 723.56952
|
|
3780.0000 -53.81713 -51.49784 2.31929 1.95846 -52.01076 654.99794
|
|
3785.0000 -53.75039 -51.16542 2.58498 2.05689 -51.21473 776.52527
|
|
3790.0000 -52.62567 -50.25476 2.37092 2.14021 -50.54089 820.84167
|
|
3795.0000 -53.22214 -50.93950 2.28264 2.12918 -50.63012 774.83913
|
|
3800.0000 -52.69144 -50.24936 2.44208 2.14705 -50.48560 808.84445
|
|
3805.0000 -54.41381 -52.18153 2.23228 2.14310 -50.51754 843.97289
|
|
3810.0000 -53.20413 -51.10231 2.10181 2.00449 -51.63850 705.02469
|
|
3815.0000 -53.00232 -50.57584 2.42648 2.09388 -50.91557 804.65351
|
|
3820.0000 -52.65162 -50.09491 2.55671 2.18680 -50.16411 890.53175
|
|
3825.0000 -53.07185 -50.71940 2.35245 2.14263 -50.52131 814.90099
|
|
3830.0000 -53.82641 -51.78634 2.04007 2.06605 -51.14068 766.36475
|
|
3835.0000 -54.04047 -52.20229 1.83818 1.88194 -52.62967 579.14274
|
|
3840.0000 -53.70904 -51.51618 2.19286 1.98412 -51.80327 688.52148
|
|
3845.0000 -53.66816 -51.65517 2.01299 2.04043 -51.34786 730.46275
|
|
3850.0000 -53.61211 -51.25301 2.35910 2.02288 -51.48983 672.74883
|
|
3855.0000 -53.06991 -50.83643 2.23348 2.10001 -50.86604 745.17613
|
|
3860.0000 -52.86585 -50.31562 2.55023 2.10019 -50.86458 744.97411
|
|
3865.0000 -52.18661 -50.16798 2.01863 2.15757 -50.40052 802.75664
|
|
3870.0000 -52.05461 -49.60133 2.45328 2.19980 -50.05895 832.76999
|
|
3875.0000 -52.61991 -50.32040 2.29950 2.20957 -49.97994 904.93204
|
|
3880.0000 -53.22264 -51.04474 2.17790 2.10499 -50.82572 779.44181
|
|
3885.0000 -52.81020 -51.11621 1.69399 2.09394 -50.91506 758.91385
|
|
3890.0000 -52.52285 -49.87517 2.64768 2.17899 -50.22728 850.24966
|
|
3895.0000 -52.83557 -50.23347 2.60209 2.20349 -50.02912 912.28802
|
|
3900.0000 -52.81157 -50.69197 2.11960 2.16577 -50.33416 805.69825
|
|
3905.0000 -52.89536 -50.75998 2.13538 2.08488 -50.98839 778.35286
|
|
3910.0000 -53.82139 -50.85575 2.96564 2.11166 -50.77174 714.81769
|
|
3915.0000 -52.02023 -49.44118 2.57905 2.20261 -50.03622 821.41902
|
|
3920.0000 -53.06189 -51.00558 2.05631 2.16465 -50.34321 787.51454
|
|
3925.0000 -52.86921 -50.34554 2.52367 2.12142 -50.69284 814.81171
|
|
3930.0000 -53.17317 -50.45342 2.71975 2.17578 -50.25318 846.63489
|
|
3935.0000 -53.05674 -50.71303 2.34371 2.14396 -50.51058 816.22001
|
|
3940.0000 -52.84052 -50.28837 2.55215 2.10471 -50.82803 760.44238
|
|
3945.0000 -52.54767 -49.81445 2.73323 2.22903 -49.82257 882.96506
|
|
3950.0000 -52.64736 -50.47010 2.17726 2.17469 -50.26201 890.36125
|
|
3955.0000 -52.64125 -50.24498 2.39627 2.13878 -50.55245 834.98677
|
|
3960.0000 -53.52862 -51.17378 2.35484 2.09892 -50.87480 827.70705
|
|
3965.0000 -53.59089 -51.47698 2.11391 2.04241 -51.33186 713.07739
|
|
3970.0000 -52.90447 -50.30744 2.59703 2.11703 -50.72837 761.09847
|
|
3975.0000 -53.16679 -50.80008 2.36671 2.15187 -50.44658 846.58610
|
|
3980.0000 -53.47714 -51.74306 1.73408 2.01832 -51.52667 691.24387
|
|
3985.0000 -53.84625 -52.41421 1.43204 1.98863 -51.76677 663.62272
|
|
3990.0000 -54.11320 -51.12695 2.98625 2.01302 -51.56952 723.93600
|
|
3995.0000 -51.69609 -49.23960 2.45649 2.20729 -49.99835 918.29939
|
|
4000.0000 -53.13352 -50.17637 2.95715 2.25282 -49.63015 947.74940
|
|
FREEZING PROCESS: loop number 17 T-loop= 747.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 747.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.34565 2.71756 -1.04355
|
|
force_rgl> df(natom) 1.23523 0.18443 2.57600
|
|
4005.0000 -53.50205 -50.64761 2.85444 2.14308 -50.51766 854.75288
|
|
4010.0000 -52.98510 -50.21965 2.76545 2.19442 -50.10247 882.06047
|
|
4015.0000 -52.97236 -51.14801 1.82435 2.13700 -50.56687 837.12771
|
|
4020.0000 -53.99533 -51.88431 2.11102 2.02720 -51.45488 682.19189
|
|
4025.0000 -53.98459 -52.22044 1.76416 1.96224 -51.98023 604.36196
|
|
4030.0000 -53.98775 -52.34675 1.64100 1.90833 -52.41624 615.34961
|
|
4035.0000 -53.59811 -51.56282 2.03529 1.97604 -51.86860 676.27307
|
|
4040.0000 -53.87698 -51.27246 2.60452 2.04851 -51.28249 738.92594
|
|
4045.0000 -53.43664 -51.18472 2.25192 2.10335 -50.83897 779.46732
|
|
4050.0000 -54.01965 -51.31632 2.70332 2.06495 -51.14952 769.43181
|
|
4055.0000 -53.03020 -51.71755 1.31265 2.00951 -51.59792 712.87891
|
|
4060.0000 -53.40400 -51.00453 2.39948 2.06716 -51.13168 762.93704
|
|
4065.0000 -53.75997 -51.92930 1.83067 1.98758 -51.77527 709.20741
|
|
4070.0000 -53.83859 -52.09034 1.74825 1.95025 -52.07722 620.86569
|
|
4075.0000 -53.83582 -51.53729 2.29853 1.99321 -51.72980 680.84332
|
|
4080.0000 -52.61628 -50.36348 2.25279 2.12299 -50.68018 821.43435
|
|
4085.0000 -52.93523 -50.68508 2.25015 2.15766 -50.39973 839.27953
|
|
4090.0000 -53.03884 -50.24749 2.79135 2.11483 -50.74614 768.16457
|
|
4095.0000 -53.81158 -51.49858 2.31299 2.07109 -51.09988 733.58474
|
|
4100.0000 -53.12341 -51.15637 1.96703 2.01901 -51.52108 695.01870
|
|
4105.0000 -53.69241 -51.50142 2.19099 2.05305 -51.24580 717.62005
|
|
4110.0000 -53.22665 -50.80642 2.42023 2.03614 -51.38253 706.77458
|
|
4115.0000 -53.33908 -51.12177 2.21732 2.11245 -50.76542 789.00613
|
|
4120.0000 -53.00202 -50.76485 2.23717 2.08116 -51.01843 755.39524
|
|
4125.0000 -54.00899 -51.18711 2.82188 2.10315 -50.84063 772.69357
|
|
4130.0000 -53.10628 -50.88143 2.22486 2.06429 -51.15490 775.55685
|
|
4135.0000 -53.54372 -51.57617 1.96755 2.04194 -51.33566 693.92550
|
|
4140.0000 -53.21316 -50.59578 2.61739 2.09480 -50.90815 848.36037
|
|
4145.0000 -53.31614 -50.69467 2.62148 2.14014 -50.54143 835.99881
|
|
4150.0000 -54.27637 -52.50830 1.76807 1.98451 -51.80009 680.48829
|
|
4155.0000 -54.34344 -52.38060 1.96284 1.91435 -52.36750 614.71905
|
|
4160.0000 -53.69666 -51.52870 2.16796 2.01283 -51.57108 733.84459
|
|
4165.0000 -53.41723 -51.90154 1.51568 2.01212 -51.57679 666.61562
|
|
4170.0000 -54.36605 -52.16464 2.20141 1.97714 -51.85972 657.27285
|
|
4175.0000 -53.83435 -51.52954 2.30481 1.99089 -51.74854 646.11311
|
|
4180.0000 -53.70441 -51.82537 1.87904 2.01409 -51.56085 684.18490
|
|
4185.0000 -53.54511 -51.55961 1.98550 2.02340 -51.48557 740.70817
|
|
4190.0000 -53.08506 -51.18668 1.89837 2.08544 -50.98380 781.79727
|
|
4195.0000 -52.93099 -50.76365 2.16734 2.05435 -51.23531 730.47649
|
|
4200.0000 -52.31573 -50.48869 1.82704 2.16113 -50.37173 876.20774
|
|
4205.0000 -52.84155 -50.73165 2.10990 2.06191 -51.17412 756.39114
|
|
4210.0000 -52.83583 -50.28288 2.55295 2.14249 -50.52247 792.01388
|
|
4215.0000 -53.07152 -51.00288 2.06863 2.11087 -50.77821 784.27690
|
|
4220.0000 -53.01981 -51.58134 1.43848 2.07350 -51.08041 688.51632
|
|
4225.0000 -53.39762 -50.63428 2.76334 2.06492 -51.14976 714.37478
|
|
4230.0000 -53.39677 -51.02145 2.37531 2.13353 -50.59488 857.79030
|
|
4235.0000 -52.46205 -50.36485 2.09720 2.12083 -50.69764 795.74987
|
|
4240.0000 -52.63554 -51.02974 1.60580 2.10779 -50.80307 757.74004
|
|
4245.0000 -53.19400 -51.10648 2.08752 2.06729 -51.13059 729.72595
|
|
4250.0000 -53.73902 -50.98963 2.74939 2.02819 -51.44688 729.12981
|
|
FREEZING PROCESS: loop number 18 T-loop= 722.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 722.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.89484 0.28765 -2.97536
|
|
force_rgl> df(natom) -3.15834 -4.28516 0.37100
|
|
4255.0000 -52.57863 -51.08689 1.49174 2.08000 -51.02786 737.40945
|
|
4260.0000 -53.22814 -51.33887 1.88927 2.05908 -51.19703 660.95809
|
|
4265.0000 -53.71695 -51.61805 2.09890 2.02744 -51.45296 641.29556
|
|
4270.0000 -53.29778 -50.79143 2.50635 2.07949 -51.03196 743.02811
|
|
4275.0000 -53.53474 -50.88163 2.65311 2.11516 -50.74348 868.19091
|
|
4280.0000 -53.25859 -51.13741 2.12118 2.06021 -51.18790 762.47383
|
|
4285.0000 -53.26100 -51.28831 1.97269 2.04424 -51.31702 718.21956
|
|
4290.0000 -53.15291 -51.63516 1.51775 2.01428 -51.55936 689.17246
|
|
4295.0000 -53.23309 -51.39478 1.83830 2.02191 -51.49760 735.89737
|
|
4300.0000 -53.70386 -51.27452 2.42934 2.07003 -51.10845 782.30709
|
|
4305.0000 -53.67283 -51.84662 1.82621 2.01480 -51.55515 687.36575
|
|
4310.0000 -53.47180 -51.28346 2.18833 2.01163 -51.58077 683.19920
|
|
4315.0000 -53.31174 -50.82289 2.48885 2.06135 -51.17867 783.09286
|
|
4320.0000 -54.05634 -51.45216 2.60418 2.07492 -51.06896 785.41015
|
|
4325.0000 -53.75427 -50.78538 2.96889 2.03370 -51.40231 732.96016
|
|
4330.0000 -53.34289 -51.44430 1.89859 2.09541 -50.90319 786.61479
|
|
4335.0000 -53.34515 -51.54012 1.80503 2.01504 -51.55323 650.09489
|
|
4340.0000 -53.14277 -51.71399 1.42879 2.04511 -51.31004 685.70481
|
|
4345.0000 -53.61315 -51.99629 1.61686 1.97306 -51.89276 632.25770
|
|
4350.0000 -53.56825 -51.57878 1.98947 2.00065 -51.66962 698.50901
|
|
4355.0000 -54.15354 -52.49152 1.66202 1.99258 -51.73482 661.15241
|
|
4360.0000 -54.23622 -52.33989 1.89633 1.94497 -52.11988 592.11322
|
|
4365.0000 -53.12747 -50.90581 2.22165 2.01483 -51.55492 679.21872
|
|
4370.0000 -53.60494 -51.77626 1.82868 2.08293 -51.00417 730.57860
|
|
4375.0000 -53.64845 -51.51307 2.13538 1.99983 -51.67623 664.37019
|
|
4380.0000 -53.36694 -51.21470 2.15224 2.06872 -51.11903 746.98747
|
|
4385.0000 -53.64302 -51.91992 1.72310 1.96605 -51.94939 609.94912
|
|
4390.0000 -53.77938 -51.45728 2.32210 2.00971 -51.59634 715.45755
|
|
4395.0000 -53.19717 -51.27977 1.91740 2.01739 -51.53422 707.03952
|
|
4400.0000 -54.13537 -52.19073 1.94464 2.02708 -51.45582 696.20742
|
|
4405.0000 -54.24483 -51.94935 2.29548 1.92797 -52.25739 630.72392
|
|
4410.0000 -53.78928 -51.74954 2.03973 1.99841 -51.68769 703.08092
|
|
4415.0000 -54.12427 -51.72022 2.40405 2.00565 -51.62911 706.75258
|
|
4420.0000 -53.15176 -51.17715 1.97461 2.01207 -51.57725 697.30404
|
|
4425.0000 -53.17663 -51.12752 2.04911 2.09168 -50.93336 775.48162
|
|
4430.0000 -53.94009 -52.52908 1.41101 2.04318 -51.32559 762.43783
|
|
4435.0000 -53.79854 -52.08445 1.71408 1.88778 -52.58241 552.56536
|
|
4440.0000 -54.30147 -52.02129 2.28018 1.94729 -52.10115 619.86513
|
|
4445.0000 -54.50937 -52.20575 2.30362 1.92908 -52.24842 628.32984
|
|
4450.0000 -53.93771 -51.95539 1.98233 1.97599 -51.86906 662.16897
|
|
4455.0000 -53.05912 -51.36017 1.69895 1.98048 -51.83269 681.93005
|
|
4460.0000 -52.94485 -50.80253 2.14232 2.07873 -51.03812 752.75742
|
|
4465.0000 -53.15908 -51.38151 1.77756 2.07978 -51.02964 783.15166
|
|
4470.0000 -53.88679 -52.06712 1.81967 1.99346 -51.72777 648.29973
|
|
4475.0000 -53.56217 -51.35777 2.20440 2.02226 -51.49484 715.86029
|
|
4480.0000 -53.68538 -51.38496 2.30042 2.01155 -51.58145 688.03562
|
|
4485.0000 -53.46895 -52.09452 1.37443 2.01180 -51.57939 713.52649
|
|
4490.0000 -54.05703 -52.02981 2.02722 1.96699 -51.94185 682.50431
|
|
4495.0000 -53.71406 -51.35049 2.36357 1.98253 -51.81615 668.52286
|
|
4500.0000 -53.13643 -50.92376 2.21267 2.06254 -51.16906 735.53851
|
|
FREEZING PROCESS: loop number 19 T-loop= 697.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 697.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.76496 -0.34093 0.27245
|
|
force_rgl> df(natom) -2.20787 -3.16748 -2.27632
|
|
4505.0000 -54.56884 -52.15312 2.41573 1.99940 -51.67970 720.72112
|
|
4510.0000 -53.79662 -51.88995 1.90666 1.95175 -52.06510 624.74632
|
|
4515.0000 -53.82764 -51.82280 2.00484 1.98995 -51.75614 667.93571
|
|
4520.0000 -53.71391 -51.77026 1.94365 1.96096 -51.99056 655.97460
|
|
4525.0000 -53.23425 -51.00461 2.22964 2.06019 -51.18802 760.57950
|
|
4530.0000 -52.82867 -51.52819 1.30048 2.08073 -51.02191 768.82557
|
|
4535.0000 -53.06645 -51.21574 1.85071 2.04360 -51.32222 743.42040
|
|
4540.0000 -54.13026 -52.21430 1.91597 1.94194 -52.14439 609.63542
|
|
4545.0000 -54.01450 -52.19770 1.81680 1.95486 -52.03993 628.08722
|
|
4550.0000 -53.63258 -51.91781 1.71477 1.94672 -52.10577 584.40524
|
|
4555.0000 -53.94584 -52.16104 1.78480 1.92519 -52.27991 607.09975
|
|
4560.0000 -53.72527 -52.13338 1.59189 1.93481 -52.20206 617.03085
|
|
4565.0000 -52.45422 -50.54309 1.91114 1.98432 -51.80162 625.43471
|
|
4570.0000 -53.72555 -50.82170 2.90385 2.14346 -50.51462 799.37454
|
|
4575.0000 -52.50905 -50.43051 2.07854 2.12508 -50.66325 818.30631
|
|
4580.0000 -53.82054 -51.98588 1.83466 2.15758 -50.40042 840.62361
|
|
4585.0000 -53.73931 -51.65905 2.08026 1.97906 -51.84419 686.71274
|
|
4590.0000 -53.93676 -52.04803 1.88872 2.02932 -51.43772 729.94984
|
|
4595.0000 -53.50733 -51.46609 2.04124 1.99530 -51.71287 690.06655
|
|
4600.0000 -53.49380 -51.11860 2.37520 2.05864 -51.20056 775.05033
|
|
4605.0000 -54.06725 -52.28824 1.77900 1.97397 -51.88537 682.16085
|
|
4610.0000 -54.02006 -51.36632 2.65375 1.93137 -52.22992 628.57397
|
|
4615.0000 -53.16062 -51.26722 1.89340 2.02805 -51.44799 736.48881
|
|
4620.0000 -51.69471 -50.27126 1.42345 2.09768 -50.88487 703.94650
|
|
4625.0000 -53.04477 -50.25034 2.79443 2.14935 -50.46696 831.69639
|
|
4630.0000 -52.93044 -50.35152 2.57892 2.16219 -50.36309 850.56511
|
|
4635.0000 -52.98742 -50.72160 2.26581 2.17765 -50.23806 838.35769
|
|
4640.0000 -53.10011 -51.40533 1.69478 2.05894 -51.19816 758.18202
|
|
4645.0000 -53.84394 -51.44100 2.40294 2.05850 -51.20176 765.40408
|
|
4650.0000 -53.67186 -51.39531 2.27654 2.05081 -51.26392 702.72041
|
|
4655.0000 -54.35397 -52.19237 2.16159 1.98535 -51.79333 665.74568
|
|
4660.0000 -54.00432 -52.55812 1.44621 1.89033 -52.56178 591.71698
|
|
4665.0000 -53.79602 -52.12013 1.67590 1.92119 -52.31219 605.28814
|
|
4670.0000 -54.22216 -52.90904 1.31311 1.86962 -52.72928 575.52597
|
|
4675.0000 -53.87300 -51.95235 1.92065 1.91197 -52.38683 547.50976
|
|
4680.0000 -53.21074 -51.09489 2.11585 2.03856 -51.36299 701.84704
|
|
4685.0000 -54.31604 -52.17107 2.14497 2.01417 -51.56023 715.64844
|
|
4690.0000 -54.39130 -52.39787 1.99343 1.97574 -51.87101 666.19901
|
|
4695.0000 -54.49824 -52.86975 1.62849 1.89342 -52.53680 593.50451
|
|
4700.0000 -54.15358 -52.27160 1.88199 1.86119 -52.79751 547.95787
|
|
4705.0000 -54.44698 -52.67346 1.77352 1.92743 -52.26172 626.99266
|
|
4710.0000 -54.70887 -52.84050 1.86836 1.86320 -52.78119 580.71513
|
|
4715.0000 -54.18333 -51.78588 2.39745 1.93261 -52.21986 637.24044
|
|
4720.0000 -53.91107 -52.01813 1.89295 1.97710 -51.86006 664.67226
|
|
4725.0000 -53.64097 -51.10971 2.53126 1.98968 -51.75827 659.33531
|
|
4730.0000 -53.33543 -51.41277 1.92265 2.03457 -51.39524 760.13814
|
|
4735.0000 -53.77827 -51.98912 1.78915 1.96999 -51.91755 663.98999
|
|
4740.0000 -54.25523 -52.38138 1.87385 1.95774 -52.01664 675.70697
|
|
4745.0000 -53.63639 -51.30554 2.33086 1.96761 -51.93679 674.90601
|
|
4750.0000 -53.77426 -51.49305 2.28120 2.04071 -51.34564 730.50552
|
|
FREEZING PROCESS: loop number 20 T-loop= 672.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 672.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.02030 -1.84151 2.08468
|
|
force_rgl> df(natom) 0.01273 0.14629 -0.69233
|
|
4755.0000 -53.97999 -52.03922 1.94077 2.00335 -51.64775 715.77576
|
|
4760.0000 -53.97589 -51.46436 2.51153 1.97645 -51.86527 654.96465
|
|
4765.0000 -54.40040 -53.03100 1.36940 1.91968 -52.32447 597.91532
|
|
4770.0000 -54.45598 -52.88110 1.57489 1.87806 -52.66108 566.56402
|
|
4775.0000 -53.86667 -51.58402 2.28265 1.95912 -52.00550 673.27754
|
|
4780.0000 -53.78768 -51.98384 1.80384 1.99217 -51.73820 704.79698
|
|
4785.0000 -53.81064 -51.86539 1.94524 1.93965 -52.16290 634.74856
|
|
4790.0000 -53.93035 -51.77864 2.15171 1.97402 -51.88498 662.97162
|
|
4795.0000 -53.77607 -51.63389 2.14218 2.04346 -51.32336 715.87932
|
|
4800.0000 -53.22692 -51.42705 1.79987 2.04372 -51.32129 688.96275
|
|
4805.0000 -53.66899 -51.57357 2.09542 1.98343 -51.80889 664.48392
|
|
4810.0000 -53.42788 -51.32380 2.10409 1.99525 -51.71324 667.89135
|
|
4815.0000 -53.66611 -51.65821 2.00790 1.99928 -51.68066 646.89382
|
|
4820.0000 -53.98106 -51.94124 2.03981 2.00440 -51.63923 663.62043
|
|
4825.0000 -53.51861 -51.42292 2.09569 1.95628 -52.02841 644.52793
|
|
4830.0000 -54.02578 -52.26134 1.76444 1.98257 -51.81581 658.50790
|
|
4835.0000 -53.56985 -51.31727 2.25257 1.91618 -52.35273 602.93122
|
|
4840.0000 -53.87099 -51.94156 1.92943 2.08891 -50.95578 796.46411
|
|
4845.0000 -54.17059 -52.30226 1.86834 1.98938 -51.76070 690.55869
|
|
4850.0000 -54.15440 -52.74084 1.41356 1.88476 -52.60682 589.17627
|
|
4855.0000 -54.58813 -53.08471 1.50342 1.83909 -52.97621 540.48085
|
|
4860.0000 -54.52821 -52.76750 1.76071 1.84064 -52.96364 507.09971
|
|
4865.0000 -54.05088 -52.29099 1.75989 1.90190 -52.46821 595.25169
|
|
4870.0000 -54.12159 -52.05793 2.06367 1.92817 -52.25581 594.78506
|
|
4875.0000 -53.73188 -52.17427 1.55761 1.96399 -51.96605 606.67213
|
|
4880.0000 -53.65942 -51.61296 2.04647 1.97123 -51.90755 636.39370
|
|
4885.0000 -54.53612 -52.80205 1.73407 1.96687 -51.94276 659.68890
|
|
4890.0000 -53.72056 -52.46029 1.26028 1.88842 -52.57724 562.99074
|
|
4895.0000 -53.74714 -51.70138 2.04576 1.95507 -52.03825 651.08964
|
|
4900.0000 -53.76853 -51.78256 1.98597 2.00773 -51.61229 689.45550
|
|
4905.0000 -53.35798 -51.32621 2.03176 2.00682 -51.61971 634.60618
|
|
4910.0000 -53.93705 -51.83448 2.10257 2.05410 -51.23733 749.16525
|
|
4915.0000 -54.24123 -52.24027 2.00096 1.96233 -51.97953 639.66552
|
|
4920.0000 -53.55696 -51.78656 1.77040 1.95291 -52.05569 644.03309
|
|
4925.0000 -53.22408 -51.76330 1.46078 2.04109 -51.34250 714.42431
|
|
4930.0000 -53.61715 -51.81126 1.80589 2.02931 -51.43782 730.12422
|
|
4935.0000 -53.20015 -51.43875 1.76140 2.03604 -51.38335 737.64827
|
|
4940.0000 -53.32154 -51.51681 1.80473 1.97723 -51.85902 657.80421
|
|
4945.0000 -53.44423 -51.50020 1.94404 2.02225 -51.49489 666.24001
|
|
4950.0000 -53.35187 -51.04544 2.30643 2.06124 -51.17957 706.57031
|
|
4955.0000 -54.36185 -52.40838 1.95347 1.98969 -51.75819 669.77243
|
|
4960.0000 -54.41841 -52.70312 1.71529 1.88690 -52.58954 570.51015
|
|
4965.0000 -53.80523 -52.37928 1.42595 1.93094 -52.23333 606.07934
|
|
4970.0000 -53.82594 -51.65262 2.17332 1.96033 -51.99565 629.26871
|
|
4975.0000 -54.03123 -52.02725 2.00398 2.00806 -51.60962 697.22786
|
|
4980.0000 -53.90289 -52.29991 1.60298 1.92468 -52.28398 620.19118
|
|
4985.0000 -53.79477 -51.92500 1.86977 1.93992 -52.16072 604.83557
|
|
4990.0000 -54.21192 -52.73486 1.47707 1.90684 -52.42824 612.13597
|
|
4995.0000 -53.25253 -51.67929 1.57323 1.92344 -52.29404 620.39193
|
|
5000.0000 -53.81405 -51.80235 2.01170 2.01303 -51.56943 690.74561
|
|
FREEZING PROCESS: loop number 21 T-loop= 647.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 647.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.33145 -1.78940 -3.08936
|
|
force_rgl> df(natom) 3.34235 3.20097 2.75127
|
|
5005.0000 -53.63262 -51.36584 2.26678 1.96349 -51.97013 662.26503
|
|
5010.0000 -54.63879 -52.35943 2.27936 1.96142 -51.98689 627.68782
|
|
5015.0000 -53.74120 -51.92659 1.81461 1.94713 -52.10247 636.89170
|
|
5020.0000 -53.67471 -52.21481 1.45990 1.95397 -52.04715 626.00410
|
|
5025.0000 -53.70655 -51.99512 1.71143 1.91814 -52.33693 569.09416
|
|
5030.0000 -54.52311 -52.81019 1.71292 1.86855 -52.73793 537.29108
|
|
5035.0000 -54.00402 -51.64434 2.35967 1.90463 -52.44619 568.40448
|
|
5040.0000 -53.24146 -51.58390 1.65756 1.98885 -51.76500 662.17564
|
|
5045.0000 -54.00017 -52.05861 1.94157 2.00974 -51.59607 692.13344
|
|
5050.0000 -53.70287 -51.66304 2.03982 2.01000 -51.59400 695.53743
|
|
5055.0000 -53.98971 -51.98012 2.00959 1.97839 -51.84958 682.56553
|
|
5060.0000 -53.40849 -51.62682 1.78167 1.92734 -52.26248 603.79004
|
|
5065.0000 -54.20193 -52.54737 1.65456 1.92469 -52.28395 586.02334
|
|
5070.0000 -54.38578 -52.62567 1.76011 1.88375 -52.61503 592.53141
|
|
5075.0000 -54.09202 -52.10016 1.99185 1.93027 -52.23880 630.97286
|
|
5080.0000 -53.88933 -52.00911 1.88022 1.95111 -52.07027 649.19610
|
|
5085.0000 -53.52613 -51.53098 1.99515 2.03019 -51.43070 701.16394
|
|
5090.0000 -53.38715 -51.10555 2.28160 2.06555 -51.14468 750.22121
|
|
5095.0000 -53.91362 -52.38833 1.52529 1.96990 -51.91827 684.23903
|
|
5100.0000 -54.24480 -52.47806 1.76674 1.90280 -52.46099 565.39159
|
|
5105.0000 -54.31242 -52.04785 2.26457 1.91876 -52.33185 606.84796
|
|
5110.0000 -53.92994 -51.60325 2.32669 1.97939 -51.84152 659.12390
|
|
5115.0000 -53.92843 -51.87456 2.05386 1.97262 -51.89626 669.63662
|
|
5120.0000 -53.64298 -51.67473 1.96824 2.02309 -51.48811 701.87338
|
|
5125.0000 -53.69338 -51.39618 2.29720 2.06662 -51.13603 778.30787
|
|
5130.0000 -53.89485 -52.03974 1.85511 2.02646 -51.46081 716.52461
|
|
5135.0000 -53.88344 -51.98546 1.89798 1.94035 -52.15730 608.43286
|
|
5140.0000 -53.29503 -52.11202 1.18301 1.95332 -52.05237 646.17753
|
|
5145.0000 -53.68772 -51.79332 1.89441 2.02169 -51.49943 687.89224
|
|
5150.0000 -53.34532 -51.53601 1.80931 2.01565 -51.54827 669.72862
|
|
5155.0000 -53.35772 -51.01065 2.34708 2.02986 -51.43334 723.20043
|
|
5160.0000 -53.71305 -52.06148 1.65158 2.06847 -51.12106 774.02143
|
|
5165.0000 -53.44835 -51.65021 1.79814 2.00183 -51.66003 684.29097
|
|
5170.0000 -53.84576 -51.98145 1.86431 1.97410 -51.88432 652.10955
|
|
5175.0000 -53.16602 -51.40101 1.76502 1.98142 -51.82511 655.44622
|
|
5180.0000 -54.10556 -51.95469 2.15087 2.00842 -51.60671 711.49206
|
|
5185.0000 -53.87702 -51.37884 2.49818 1.96565 -51.95264 655.91427
|
|
5190.0000 -53.42216 -51.18689 2.23527 2.05099 -51.26244 745.64981
|
|
5195.0000 -52.89033 -51.28401 1.60632 2.05494 -51.23049 724.46009
|
|
5200.0000 -53.90457 -51.65463 2.24993 1.96332 -51.97148 637.37085
|
|
5205.0000 -53.72792 -52.10336 1.62456 1.98069 -51.83099 648.04495
|
|
5210.0000 -54.12060 -52.27501 1.84558 1.94415 -52.12651 598.84032
|
|
5215.0000 -54.40494 -52.70290 1.70205 1.90373 -52.45342 572.53776
|
|
5220.0000 -54.12343 -52.32625 1.79718 1.89604 -52.51565 582.18642
|
|
5225.0000 -53.94312 -51.91241 2.03071 1.97405 -51.88475 653.37928
|
|
5230.0000 -53.89633 -52.00329 1.89304 1.95011 -52.07833 655.42891
|
|
5235.0000 -54.08893 -52.19301 1.89593 1.95896 -52.00676 638.27885
|
|
5240.0000 -54.18213 -52.22277 1.95936 1.93733 -52.18172 620.02519
|
|
5245.0000 -54.09080 -52.11952 1.97128 1.93248 -52.22091 604.62940
|
|
5250.0000 -53.64551 -52.15799 1.48752 1.93345 -52.21304 608.03340
|
|
FREEZING PROCESS: loop number 22 T-loop= 622.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 622.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.65470 -0.60205 1.94247
|
|
force_rgl> df(natom) 2.08797 2.70149 0.84433
|
|
5255.0000 -53.70980 -51.86086 1.84893 1.99427 -51.72118 662.78237
|
|
5260.0000 -54.57689 -53.05803 1.51886 1.88424 -52.61103 561.93040
|
|
5265.0000 -53.40540 -51.49054 1.91486 1.95075 -52.07314 656.69179
|
|
5270.0000 -53.88929 -51.84270 2.04659 1.99027 -51.75357 672.72353
|
|
5275.0000 -53.63793 -52.21108 1.42685 1.94600 -52.11160 597.76852
|
|
5280.0000 -53.20067 -51.66152 1.53915 1.92211 -52.30480 573.88435
|
|
5285.0000 -53.92585 -52.07889 1.84696 1.97385 -51.88631 644.39576
|
|
5290.0000 -54.28922 -52.75954 1.52968 1.88515 -52.60370 590.14089
|
|
5295.0000 -54.45138 -52.68376 1.76762 1.85834 -52.82052 527.54282
|
|
5300.0000 -53.92822 -51.92367 2.00455 1.97784 -51.85403 646.17873
|
|
5305.0000 -54.52100 -52.35589 2.16511 1.94731 -52.10096 617.10324
|
|
5310.0000 -53.94401 -51.69955 2.24446 1.98359 -51.80756 644.25525
|
|
5315.0000 -53.71190 -51.95280 1.75910 2.01566 -51.54815 684.46002
|
|
5320.0000 -53.78444 -52.03173 1.75272 1.96722 -51.93998 627.35880
|
|
5325.0000 -54.38746 -52.71854 1.66893 1.91360 -52.37358 591.83859
|
|
5330.0000 -54.31756 -52.71246 1.60510 1.83989 -52.96973 520.95003
|
|
5335.0000 -54.67055 -52.25909 2.41146 1.91056 -52.39823 629.59983
|
|
5340.0000 -53.76171 -51.99677 1.76494 1.95702 -52.02244 639.51648
|
|
5345.0000 -53.99082 -52.38470 1.60612 1.94743 -52.10003 556.68279
|
|
5350.0000 -54.05944 -52.51376 1.54568 1.94286 -52.13693 597.12734
|
|
5355.0000 -53.66793 -52.18705 1.48088 1.91778 -52.33981 626.78223
|
|
5360.0000 -54.09998 -52.14252 1.95746 1.92289 -52.29847 586.47990
|
|
5365.0000 -54.10956 -52.08674 2.02282 1.92147 -52.30993 627.65081
|
|
5370.0000 -54.38335 -52.68460 1.69875 1.90858 -52.41419 608.07214
|
|
5375.0000 -53.84984 -51.63975 2.21009 1.94417 -52.12635 599.23503
|
|
5380.0000 -52.87780 -50.87313 2.00467 2.06281 -51.16684 740.59554
|
|
5385.0000 -54.19290 -52.78624 1.40666 2.01767 -51.53196 695.95928
|
|
5390.0000 -54.70799 -52.99073 1.71726 1.83072 -53.04390 500.93216
|
|
5395.0000 -54.67525 -52.51233 2.16292 1.87137 -52.71515 532.78956
|
|
5400.0000 -53.89528 -52.63422 1.26105 1.89054 -52.56014 568.95158
|
|
5405.0000 -54.46893 -52.53995 1.92898 1.92977 -52.24287 611.01036
|
|
5410.0000 -53.97381 -51.27919 2.69461 1.97969 -51.83912 709.50250
|
|
5415.0000 -53.70467 -50.85816 2.84651 2.02408 -51.48009 691.07902
|
|
5420.0000 -53.44964 -51.56680 1.88284 2.07491 -51.06900 718.86747
|
|
5425.0000 -53.77684 -52.21232 1.56452 1.96440 -51.96273 592.15757
|
|
5430.0000 -53.87054 -51.91720 1.95334 1.95380 -52.04850 630.44939
|
|
5435.0000 -53.88863 -52.03658 1.85205 1.97685 -51.86211 662.79315
|
|
5440.0000 -53.50031 -51.55885 1.94146 1.95164 -52.06595 606.78010
|
|
5445.0000 -53.21743 -51.87284 1.34460 1.97239 -51.89813 659.00197
|
|
5450.0000 -53.49836 -51.55855 1.93980 2.01142 -51.58247 645.81300
|
|
5455.0000 -53.71735 -51.51440 2.20296 2.05012 -51.26947 716.29507
|
|
5460.0000 -53.52161 -51.72720 1.79440 1.97041 -51.91417 657.30966
|
|
5465.0000 -53.08199 -51.01383 2.06817 2.00900 -51.60203 694.49692
|
|
5470.0000 -53.88450 -52.10495 1.77955 2.01476 -51.55544 685.26751
|
|
5475.0000 -53.98953 -52.23020 1.75933 1.92302 -52.29740 609.51987
|
|
5480.0000 -54.17437 -52.46212 1.71225 1.92507 -52.28083 628.25990
|
|
5485.0000 -54.38559 -52.92620 1.45939 1.86808 -52.74178 487.62390
|
|
5490.0000 -53.95495 -51.92815 2.02680 1.92560 -52.27655 585.63280
|
|
5495.0000 -53.18441 -51.55075 1.63366 2.02841 -51.44504 661.19412
|
|
5500.0000 -53.23645 -51.80992 1.42653 2.04676 -51.29663 630.98823
|
|
FREEZING PROCESS: loop number 23 T-loop= 597.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 597.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.23178 0.45746 0.11530
|
|
force_rgl> df(natom) 1.02972 0.88683 -5.42991
|
|
5505.0000 -54.52782 -52.40885 2.11897 1.93202 -52.22463 618.07738
|
|
5510.0000 -53.76103 -52.52118 1.23985 1.91947 -52.32611 609.44184
|
|
5515.0000 -53.86730 -51.96964 1.89767 1.90240 -52.46419 595.47790
|
|
5520.0000 -53.91070 -51.76555 2.14514 1.97732 -51.85823 709.41504
|
|
5525.0000 -54.08345 -52.35270 1.73075 1.93189 -52.22569 568.22084
|
|
5530.0000 -54.77461 -53.21694 1.55767 1.87117 -52.71674 517.98362
|
|
5535.0000 -54.16286 -53.01669 1.14617 1.82743 -53.07050 498.69935
|
|
5540.0000 -54.66918 -52.82049 1.84869 1.86615 -52.75738 562.81413
|
|
5545.0000 -53.79368 -52.06919 1.72449 1.88554 -52.60053 593.42444
|
|
5550.0000 -53.85558 -51.69808 2.15750 1.94417 -52.12635 637.08317
|
|
5555.0000 -53.68610 -51.33750 2.34859 2.03417 -51.39848 768.41568
|
|
5560.0000 -54.01827 -51.90930 2.10897 1.99211 -51.73865 723.22133
|
|
5565.0000 -54.39817 -52.58653 1.81163 1.92485 -52.28264 627.59087
|
|
5570.0000 -53.19457 -51.62189 1.57268 1.93620 -52.19085 624.54436
|
|
5575.0000 -53.44166 -51.32243 2.11924 2.00767 -51.61279 678.48359
|
|
5580.0000 -54.01985 -51.85670 2.16315 2.01422 -51.55982 677.60827
|
|
5585.0000 -53.60494 -51.82002 1.78492 1.96129 -51.98787 587.29887
|
|
5590.0000 -54.66970 -52.81122 1.85848 1.88953 -52.56827 571.20888
|
|
5595.0000 -54.29232 -52.69770 1.59462 1.88036 -52.64246 555.67641
|
|
5600.0000 -54.06836 -52.52861 1.53975 1.91544 -52.35876 583.99441
|
|
5605.0000 -53.95090 -52.40597 1.54493 1.92585 -52.27451 586.31290
|
|
5610.0000 -54.31194 -52.59030 1.72163 1.91331 -52.37597 608.95341
|
|
5615.0000 -53.69984 -51.86558 1.83427 1.94855 -52.09092 639.13262
|
|
5620.0000 -53.63098 -52.07242 1.55857 1.94498 -52.11980 654.61145
|
|
5625.0000 -53.70078 -51.96443 1.73634 1.95319 -52.05342 652.77526
|
|
5630.0000 -53.47474 -51.68054 1.79419 1.94940 -52.08409 634.76420
|
|
5635.0000 -54.02198 -52.34303 1.67895 1.93302 -52.21651 635.82763
|
|
5640.0000 -53.97189 -52.12957 1.84232 1.94794 -52.09592 633.12737
|
|
5645.0000 -53.83576 -51.82878 2.00698 1.99520 -51.71363 662.88187
|
|
5650.0000 -53.74392 -52.05776 1.68616 1.99840 -51.68777 675.19426
|
|
5655.0000 -53.61796 -51.93793 1.68003 1.97123 -51.90751 637.77350
|
|
5660.0000 -53.34515 -52.04638 1.29877 1.97208 -51.90064 629.71215
|
|
5665.0000 -53.89259 -52.18690 1.70569 1.90905 -52.41039 598.47086
|
|
5670.0000 -54.39318 -52.90683 1.48635 1.89722 -52.50605 596.69480
|
|
5675.0000 -54.57547 -52.62567 1.94980 1.86754 -52.74611 548.90234
|
|
5680.0000 -54.29946 -52.87299 1.42647 1.89719 -52.50635 560.49053
|
|
5685.0000 -54.67290 -52.82913 1.84377 1.86053 -52.80283 537.29257
|
|
5690.0000 -53.83310 -51.85650 1.97660 1.94698 -52.10368 607.95614
|
|
5695.0000 -54.15339 -52.92900 1.22439 1.94992 -52.07988 619.51914
|
|
5700.0000 -54.56812 -52.41777 2.15034 1.86566 -52.76129 526.18658
|
|
5705.0000 -53.90471 -51.70139 2.20332 1.91552 -52.35807 572.29820
|
|
5710.0000 -53.72905 -52.19353 1.53552 1.98297 -51.81253 644.92759
|
|
5715.0000 -53.35073 -51.41720 1.93354 1.99878 -51.68475 678.00539
|
|
5720.0000 -54.57049 -52.77061 1.79988 1.95009 -52.07851 622.79251
|
|
5725.0000 -54.24857 -53.02328 1.22529 1.84564 -52.92322 500.67929
|
|
5730.0000 -54.42073 -52.80144 1.61929 1.86743 -52.74702 526.07743
|
|
5735.0000 -54.21735 -51.97575 2.24160 1.93845 -52.17267 650.02466
|
|
5740.0000 -53.81153 -51.51033 2.30119 1.96570 -51.95222 665.28309
|
|
5745.0000 -54.09422 -52.32046 1.77376 1.96128 -51.98798 639.84291
|
|
5750.0000 -54.13330 -52.66584 1.46746 1.91339 -52.37534 600.13864
|
|
FREEZING PROCESS: loop number 24 T-loop= 572.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 572.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.80174 5.05398 1.17011
|
|
force_rgl> df(natom) 0.49632 0.51439 0.41368
|
|
5755.0000 -54.63697 -53.06723 1.56973 1.83124 -53.03968 508.00914
|
|
5760.0000 -54.00015 -52.50197 1.49818 1.86984 -52.72750 550.23720
|
|
5765.0000 -54.13958 -52.94443 1.19515 1.87497 -52.68602 552.80857
|
|
5770.0000 -54.66248 -52.94795 1.71453 1.87631 -52.67519 528.50636
|
|
5775.0000 -53.75109 -52.02364 1.72745 1.92944 -52.24552 583.03171
|
|
5780.0000 -53.47875 -52.10116 1.37760 1.96769 -51.93615 667.39516
|
|
5785.0000 -54.39510 -52.97098 1.42412 1.89395 -52.53249 566.87487
|
|
5790.0000 -54.48807 -52.97727 1.51080 1.81045 -53.20787 479.99756
|
|
5795.0000 -54.00798 -51.50469 2.50329 1.93476 -52.20246 633.12494
|
|
5800.0000 -53.75154 -51.97770 1.77383 1.99967 -51.67753 635.73783
|
|
5805.0000 -54.18862 -52.24652 1.94209 1.96967 -51.92012 712.42726
|
|
5810.0000 -53.18138 -51.92058 1.26080 1.96087 -51.99133 663.01605
|
|
5815.0000 -53.67021 -51.56830 2.10192 1.96178 -51.98394 608.57136
|
|
5820.0000 -54.09269 -52.55473 1.53796 1.96589 -51.95067 587.56042
|
|
5825.0000 -53.88139 -52.31823 1.56316 1.90096 -52.47580 542.84951
|
|
5830.0000 -53.88569 -52.65210 1.23359 1.91030 -52.40026 537.44797
|
|
5835.0000 -53.70441 -51.90303 1.80138 1.93118 -52.23144 586.95081
|
|
5840.0000 -53.84581 -52.21613 1.62969 1.95851 -52.01036 635.70211
|
|
5845.0000 -53.74716 -52.56123 1.18593 1.93059 -52.23624 622.17887
|
|
5850.0000 -54.57530 -52.96620 1.60911 1.87557 -52.68121 556.20170
|
|
5855.0000 -54.40020 -52.80864 1.59155 1.84697 -52.91249 555.47643
|
|
5860.0000 -54.24663 -52.32193 1.92469 1.87442 -52.69047 593.44631
|
|
5865.0000 -53.99175 -52.22603 1.76572 1.90004 -52.48324 575.26252
|
|
5870.0000 -53.63367 -52.19632 1.43735 1.98548 -51.79225 674.86234
|
|
5875.0000 -53.88494 -52.15328 1.73166 1.94173 -52.14609 636.33102
|
|
5880.0000 -54.35603 -52.73012 1.62591 1.88553 -52.60060 570.40244
|
|
5885.0000 -53.76889 -52.01935 1.74954 1.90922 -52.40904 587.74120
|
|
5890.0000 -54.29376 -52.36494 1.92882 1.91750 -52.34203 573.84264
|
|
5895.0000 -53.90519 -52.49601 1.40918 1.90650 -52.43101 579.47094
|
|
5900.0000 -54.26045 -52.80469 1.45576 1.85628 -52.83721 501.27672
|
|
5905.0000 -54.57973 -52.70653 1.87321 1.86884 -52.73565 585.43879
|
|
5910.0000 -53.76374 -52.22259 1.54115 1.91006 -52.40223 575.14887
|
|
5915.0000 -54.27976 -52.09564 2.18412 1.92403 -52.28926 621.62447
|
|
5920.0000 -54.13870 -52.52666 1.61204 1.94081 -52.15352 616.59271
|
|
5925.0000 -54.34531 -52.81646 1.52886 1.88064 -52.64020 554.64238
|
|
5930.0000 -53.62883 -51.69658 1.93225 1.91450 -52.36636 603.94277
|
|
5935.0000 -53.21683 -51.30605 1.91078 2.03199 -51.41614 735.55650
|
|
5940.0000 -54.27743 -52.96350 1.31394 1.92045 -52.31818 572.41141
|
|
5945.0000 -54.31588 -52.45910 1.85678 1.90115 -52.47430 569.47196
|
|
5950.0000 -53.81719 -51.66402 2.15317 1.90560 -52.43829 581.74711
|
|
5955.0000 -53.16832 -51.48137 1.68695 2.02525 -51.47062 659.50398
|
|
5960.0000 -54.29207 -52.44922 1.84285 1.93793 -52.17684 595.46510
|
|
5965.0000 -54.25373 -52.64710 1.60664 1.90205 -52.46699 581.35716
|
|
5970.0000 -54.12413 -52.71357 1.41056 1.84127 -52.95861 539.55532
|
|
5975.0000 -54.45163 -52.96552 1.48611 1.87392 -52.69449 574.71971
|
|
5980.0000 -53.92085 -52.28213 1.63872 1.88292 -52.62177 555.45684
|
|
5985.0000 -54.67434 -52.83999 1.83436 1.86218 -52.78951 545.52243
|
|
5990.0000 -54.44474 -52.49713 1.94761 1.87589 -52.67862 580.39868
|
|
5995.0000 -54.95624 -52.95058 2.00566 1.88256 -52.62465 590.69426
|
|
6000.0000 -54.92237 -53.30543 1.61695 1.88368 -52.61563 559.65379
|
|
FREEZING PROCESS: loop number 25 T-loop= 547.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 547.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.76964 2.32690 -0.15827
|
|
force_rgl> df(natom) -0.90638 -0.90235 -1.84091
|
|
6005.0000 -54.46781 -52.55933 1.90848 1.82326 -53.10426 501.11849
|
|
6010.0000 -54.69431 -53.08572 1.60859 1.85684 -52.83262 531.75688
|
|
6015.0000 -53.90961 -52.15436 1.75525 1.87799 -52.66160 573.97883
|
|
6020.0000 -54.13961 -52.70443 1.43519 1.85204 -52.87148 507.91051
|
|
6025.0000 -54.39231 -52.57365 1.81866 1.84511 -52.92755 531.36977
|
|
6030.0000 -53.50572 -51.50075 2.00497 1.91456 -52.36586 610.18389
|
|
6035.0000 -54.49396 -52.52753 1.96644 1.93991 -52.16083 612.66199
|
|
6040.0000 -54.36204 -53.18463 1.17740 1.84644 -52.91677 510.21694
|
|
6045.0000 -54.61255 -53.09559 1.51697 1.82130 -53.12009 483.99507
|
|
6050.0000 -54.17451 -51.86212 2.31239 1.86337 -52.77988 535.71216
|
|
6055.0000 -53.92415 -52.25249 1.67166 1.95452 -52.04264 613.53636
|
|
6060.0000 -54.09605 -52.58063 1.51541 1.92008 -52.32122 596.55872
|
|
6065.0000 -54.48272 -53.14770 1.33502 1.84051 -52.96469 494.27454
|
|
6070.0000 -53.80103 -52.02952 1.77152 1.86628 -52.75635 508.79996
|
|
6075.0000 -54.47374 -52.72798 1.74576 1.88874 -52.57464 533.22585
|
|
6080.0000 -54.08161 -52.00651 2.07510 1.91015 -52.40154 577.73836
|
|
6085.0000 -54.56808 -52.72023 1.84785 1.90425 -52.44923 594.91398
|
|
6090.0000 -54.43812 -52.90614 1.53198 1.84358 -52.93991 536.26781
|
|
6095.0000 -54.35875 -52.44890 1.90985 1.86689 -52.75140 535.72437
|
|
6100.0000 -54.58562 -53.14148 1.44414 1.87340 -52.69871 531.72400
|
|
6105.0000 -54.17131 -52.76073 1.41058 1.89080 -52.55801 535.86489
|
|
6110.0000 -54.14827 -52.80526 1.34302 1.88607 -52.59624 550.70793
|
|
6115.0000 -54.14175 -52.74270 1.39905 1.84591 -52.92109 530.77355
|
|
6120.0000 -53.72102 -52.48441 1.23661 1.92934 -52.24630 586.98632
|
|
6125.0000 -53.62027 -52.24226 1.37802 1.91785 -52.33925 533.94233
|
|
6130.0000 -54.14541 -52.12198 2.02344 1.95948 -52.00258 613.07104
|
|
6135.0000 -54.03319 -52.23734 1.79585 1.94076 -52.15391 584.74312
|
|
6140.0000 -54.44547 -52.85283 1.59264 1.87086 -52.71929 544.43310
|
|
6145.0000 -54.33305 -53.08670 1.24635 1.82804 -53.06562 487.85705
|
|
6150.0000 -54.09250 -52.63511 1.45739 1.85783 -52.82466 530.98124
|
|
6155.0000 -54.33152 -52.63823 1.69329 1.85356 -52.85916 533.65502
|
|
6160.0000 -54.18815 -52.55307 1.63508 1.85920 -52.81355 543.81044
|
|
6165.0000 -54.26707 -52.67440 1.59267 1.84941 -52.89272 534.86281
|
|
6170.0000 -54.29996 -52.82058 1.47938 1.87420 -52.69226 549.78765
|
|
6175.0000 -54.69956 -52.85686 1.84270 1.84807 -52.90361 548.81831
|
|
6180.0000 -54.58743 -53.09392 1.49351 1.81929 -53.13632 472.58723
|
|
6185.0000 -54.49621 -53.34660 1.14961 1.83063 -53.04464 505.03314
|
|
6190.0000 -55.21870 -53.63506 1.58364 1.76787 -53.55217 441.91220
|
|
6195.0000 -54.42402 -53.00487 1.41915 1.81649 -53.15902 477.89048
|
|
6200.0000 -53.98295 -52.20856 1.77439 1.86024 -52.80519 533.77325
|
|
6205.0000 -54.67486 -52.91288 1.76198 1.89418 -52.53064 598.94537
|
|
6210.0000 -54.93239 -53.26335 1.66904 1.78685 -53.39872 471.21876
|
|
6215.0000 -54.64178 -53.36574 1.27604 1.80438 -53.25691 475.49331
|
|
6220.0000 -54.75841 -53.25552 1.50289 1.77264 -53.51361 445.24036
|
|
6225.0000 -54.88291 -53.43729 1.44562 1.81575 -53.16496 472.01092
|
|
6230.0000 -54.45476 -52.80377 1.65100 1.84654 -52.91596 500.15853
|
|
6235.0000 -54.31630 -52.20212 2.11417 1.89186 -52.54944 566.89331
|
|
6240.0000 -54.71926 -52.84677 1.87248 1.89452 -52.52788 614.07750
|
|
6245.0000 -54.15380 -52.39542 1.75838 1.85009 -52.88724 544.60644
|
|
6250.0000 -54.41174 -53.03402 1.37772 1.86691 -52.75123 555.31058
|
|
FREEZING PROCESS: loop number 26 T-loop= 522.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 522.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.30301 -1.84065 0.66652
|
|
force_rgl> df(natom) 0.85619 -0.12405 -1.13222
|
|
6255.0000 -54.38547 -53.18939 1.19608 1.84558 -52.92369 497.66320
|
|
6260.0000 -55.03008 -53.43167 1.59841 1.78326 -53.42772 441.77881
|
|
6265.0000 -54.66155 -52.66915 1.99240 1.85135 -52.87709 540.51564
|
|
6270.0000 -54.59027 -52.73702 1.85325 1.87106 -52.71763 519.19079
|
|
6275.0000 -54.23347 -52.77164 1.46183 1.90076 -52.47745 563.33155
|
|
6280.0000 -54.40988 -52.99698 1.41290 1.85637 -52.83646 527.95927
|
|
6285.0000 -54.15454 -52.65317 1.50137 1.84627 -52.91813 501.97167
|
|
6290.0000 -54.66408 -52.93578 1.72830 1.86982 -52.72769 572.08221
|
|
6295.0000 -54.62322 -52.76075 1.86247 1.84960 -52.89120 527.48371
|
|
6300.0000 -54.49410 -52.64624 1.84786 1.86760 -52.74564 561.70836
|
|
6305.0000 -54.24013 -52.82235 1.41779 1.89823 -52.49789 582.82688
|
|
6310.0000 -54.54604 -53.11032 1.43571 1.84831 -52.90169 510.82986
|
|
6315.0000 -54.44849 -52.65855 1.78994 1.84421 -52.93484 545.45312
|
|
6320.0000 -54.62500 -52.84442 1.78058 1.87871 -52.65576 544.53690
|
|
6325.0000 -54.36168 -53.20521 1.15647 1.83707 -52.99254 523.83923
|
|
6330.0000 -54.86723 -53.36290 1.50433 1.79674 -53.31872 436.93333
|
|
6335.0000 -54.32376 -52.95124 1.37252 1.83546 -53.00557 509.96458
|
|
6340.0000 -54.48395 -53.04255 1.44140 1.83419 -53.01585 535.45957
|
|
6345.0000 -54.44115 -53.04995 1.39120 1.84317 -52.94323 521.46982
|
|
6350.0000 -54.49209 -52.63505 1.85704 1.88069 -52.63975 572.92661
|
|
6355.0000 -54.22102 -52.84423 1.37679 1.84249 -52.94875 528.99175
|
|
6360.0000 -53.97245 -52.60189 1.37056 1.87680 -52.67122 556.82429
|
|
6365.0000 -54.01075 -52.13059 1.88016 1.91510 -52.36151 595.87438
|
|
6370.0000 -54.88663 -52.71826 2.16837 1.92217 -52.30432 611.81524
|
|
6375.0000 -54.91439 -53.24155 1.67284 1.84479 -52.93013 574.16558
|
|
6380.0000 -54.66357 -53.01954 1.64403 1.85571 -52.84182 521.27996
|
|
6385.0000 -54.61914 -52.99235 1.62679 1.86932 -52.73175 569.93436
|
|
6390.0000 -55.11341 -53.33468 1.77873 1.78919 -53.37975 459.65980
|
|
6395.0000 -55.08486 -53.09966 1.98520 1.82516 -53.08888 521.43157
|
|
6400.0000 -54.08160 -52.74555 1.33605 1.83570 -53.00364 507.45781
|
|
6405.0000 -54.21098 -52.84544 1.36553 1.85716 -52.83004 523.95216
|
|
6410.0000 -54.06417 -52.67704 1.38713 1.85481 -52.84910 483.14507
|
|
6415.0000 -54.22711 -52.82107 1.40604 1.84211 -52.95177 435.04192
|
|
6420.0000 -54.67038 -53.24359 1.42680 1.83963 -52.97187 516.76669
|
|
6425.0000 -54.79963 -53.01005 1.78958 1.82956 -53.05331 507.24076
|
|
6430.0000 -55.26203 -53.51944 1.74259 1.80589 -53.24474 505.06620
|
|
6435.0000 -54.72728 -52.64628 2.08100 1.81532 -53.16846 508.21826
|
|
6440.0000 -54.95801 -53.59168 1.36633 1.80221 -53.27451 480.08559
|
|
6445.0000 -54.44687 -53.12990 1.31698 1.78930 -53.37890 459.89113
|
|
6450.0000 -54.81452 -53.32274 1.49178 1.80694 -53.23625 485.54738
|
|
6455.0000 -54.43561 -53.00413 1.43148 1.80873 -53.22179 486.50375
|
|
6460.0000 -54.48552 -52.77517 1.71035 1.85147 -52.87607 532.40075
|
|
6465.0000 -54.63617 -53.23158 1.40459 1.84260 -52.94779 498.17957
|
|
6470.0000 -54.28563 -53.00475 1.28089 1.83255 -53.02912 514.21945
|
|
6475.0000 -54.91158 -53.44505 1.46653 1.80590 -53.24462 491.38194
|
|
6480.0000 -54.38647 -52.88654 1.49993 1.79556 -53.32827 464.21935
|
|
6485.0000 -54.45078 -52.41016 2.04063 1.86856 -52.73787 550.22827
|
|
6490.0000 -54.88654 -53.47537 1.41117 1.83671 -52.99550 486.10555
|
|
6495.0000 -54.77084 -53.27673 1.49411 1.78321 -53.42811 464.91514
|
|
6500.0000 -54.41433 -53.02064 1.39369 1.81850 -53.14271 496.28754
|
|
FREEZING PROCESS: loop number 27 T-loop= 497.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 497.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.03065 1.07949 0.72993
|
|
force_rgl> df(natom) -1.69699 4.69662 -0.28872
|
|
6505.0000 -54.67433 -53.28444 1.38989 1.79158 -53.36045 470.66669
|
|
6510.0000 -54.43810 -52.87839 1.55972 1.82283 -53.10770 478.86307
|
|
6515.0000 -54.68572 -52.62292 2.06280 1.87277 -52.70385 541.00065
|
|
6520.0000 -54.37620 -52.70834 1.66786 1.88602 -52.59667 555.67310
|
|
6525.0000 -54.58578 -52.81776 1.76803 1.90313 -52.45826 582.80936
|
|
6530.0000 -54.45839 -52.82079 1.63760 1.81942 -53.13528 471.72552
|
|
6535.0000 -54.78931 -53.05734 1.73197 1.84075 -52.96282 523.62948
|
|
6540.0000 -54.72602 -53.23501 1.49100 1.81830 -53.14432 493.61012
|
|
6545.0000 -54.18748 -52.06764 2.11984 1.86485 -52.76790 533.79440
|
|
6550.0000 -54.55550 -53.08211 1.47339 1.87477 -52.68768 581.72945
|
|
6555.0000 -53.83203 -52.40926 1.42277 1.88143 -52.63375 539.54740
|
|
6560.0000 -54.10790 -52.39843 1.70947 1.90225 -52.46543 532.77138
|
|
6565.0000 -54.76674 -53.56715 1.19959 1.81733 -53.15216 498.80102
|
|
6570.0000 -54.51954 -52.97799 1.54156 1.80545 -53.24830 481.24603
|
|
6575.0000 -55.04966 -53.28465 1.76502 1.78339 -53.42667 466.72155
|
|
6580.0000 -54.68482 -53.65554 1.02928 1.76566 -53.57006 405.31072
|
|
6585.0000 -54.50811 -53.07186 1.43625 1.77139 -53.52375 428.57522
|
|
6590.0000 -54.64677 -53.06103 1.58574 1.83736 -52.99019 485.92546
|
|
6595.0000 -54.71457 -52.65974 2.05484 1.86558 -52.76200 530.95268
|
|
6600.0000 -54.16666 -52.57771 1.58895 1.88052 -52.64112 559.21718
|
|
6605.0000 -54.63097 -52.49660 2.13437 1.91706 -52.34566 600.78322
|
|
6610.0000 -54.34101 -53.04368 1.29733 1.82492 -53.09084 507.57757
|
|
6615.0000 -54.37487 -53.10703 1.26784 1.82036 -53.12765 492.06007
|
|
6620.0000 -54.50674 -52.90917 1.59757 1.81415 -53.17788 497.75416
|
|
6625.0000 -54.56522 -53.15491 1.41031 1.83348 -53.02161 536.64076
|
|
6630.0000 -54.26897 -52.39858 1.87039 1.85435 -52.85277 523.41747
|
|
6635.0000 -54.28543 -52.96260 1.32284 1.88756 -52.58419 550.90351
|
|
6640.0000 -54.51988 -53.32479 1.19508 1.82760 -53.06918 506.87336
|
|
6645.0000 -54.27776 -52.93556 1.34220 1.80528 -53.24965 489.41199
|
|
6650.0000 -54.27759 -52.38100 1.89659 1.88068 -52.63987 549.18709
|
|
6655.0000 -54.33738 -52.84846 1.48892 1.93421 -52.20696 580.21481
|
|
6660.0000 -53.99354 -52.59812 1.39543 1.90603 -52.43484 592.16710
|
|
6665.0000 -54.34308 -52.65191 1.69116 1.85720 -52.82976 509.99371
|
|
6670.0000 -54.69305 -53.17480 1.51825 1.80436 -53.25708 458.22289
|
|
6675.0000 -54.58728 -52.71825 1.86903 1.83204 -53.03322 520.15338
|
|
6680.0000 -53.94035 -51.83145 2.10891 1.91310 -52.37767 591.21358
|
|
6685.0000 -54.32559 -52.06475 2.26085 1.97740 -51.85764 657.02826
|
|
6690.0000 -54.61149 -53.13692 1.47458 1.87834 -52.65879 543.35176
|
|
6695.0000 -54.60883 -52.86560 1.74323 1.81292 -53.18783 485.92142
|
|
6700.0000 -54.67883 -53.52888 1.14995 1.78994 -53.37371 452.87395
|
|
6705.0000 -54.53199 -53.07075 1.46124 1.81056 -53.20697 473.71673
|
|
6710.0000 -54.61659 -52.79529 1.82130 1.81905 -53.13829 492.16963
|
|
6715.0000 -54.27323 -52.86650 1.40674 1.85365 -52.85848 551.21855
|
|
6720.0000 -54.45085 -53.30324 1.14762 1.82905 -53.05744 516.43464
|
|
6725.0000 -54.32930 -52.77061 1.55869 1.81806 -53.14632 493.97262
|
|
6730.0000 -53.96550 -52.44562 1.51988 1.85817 -52.82192 560.93714
|
|
6735.0000 -54.42515 -52.81815 1.60699 1.86725 -52.74844 544.71417
|
|
6740.0000 -54.54194 -53.00433 1.53761 1.84308 -52.94398 524.61283
|
|
6745.0000 -54.77294 -52.97454 1.79840 1.83510 -53.00847 516.63637
|
|
6750.0000 -54.55684 -52.64835 1.90848 1.86622 -52.75683 518.55863
|
|
FREEZING PROCESS: loop number 28 T-loop= 472.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 472.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.64845 -2.05288 3.76802
|
|
force_rgl> df(natom) 0.17560 1.98017 0.88733
|
|
6755.0000 -54.73170 -53.84013 0.89157 1.80275 -53.27010 430.50196
|
|
6760.0000 -54.94555 -53.52786 1.41769 1.75902 -53.62375 418.64251
|
|
6765.0000 -54.88666 -53.43793 1.44873 1.75221 -53.67884 414.23634
|
|
6770.0000 -54.80753 -53.44954 1.35799 1.77207 -53.51828 451.98386
|
|
6775.0000 -54.76085 -53.06873 1.69212 1.79726 -53.31450 456.64161
|
|
6780.0000 -54.77977 -52.96557 1.81420 1.82199 -53.11451 505.99364
|
|
6785.0000 -54.96301 -53.66239 1.30062 1.78075 -53.44807 453.79352
|
|
6790.0000 -54.81577 -53.54744 1.26833 1.77629 -53.48408 454.51922
|
|
6795.0000 -54.70829 -53.29258 1.41571 1.74611 -53.72817 429.15530
|
|
6800.0000 -54.73908 -53.85648 0.88260 1.75729 -53.63782 426.48797
|
|
6805.0000 -54.56809 -53.28054 1.28756 1.77047 -53.53120 441.62004
|
|
6810.0000 -55.14783 -53.78230 1.36553 1.75170 -53.68302 413.32917
|
|
6815.0000 -54.78954 -53.62090 1.16864 1.75344 -53.66895 422.40278
|
|
6820.0000 -54.73187 -53.25065 1.48122 1.80225 -53.27414 489.79674
|
|
6825.0000 -54.84660 -53.48770 1.35890 1.76414 -53.58241 436.96371
|
|
6830.0000 -54.25698 -52.98439 1.27260 1.85028 -52.88568 530.46630
|
|
6835.0000 -54.31170 -53.40143 0.91027 1.82658 -53.07735 474.76065
|
|
6840.0000 -54.94682 -53.39998 1.54684 1.77651 -53.48233 431.46697
|
|
6845.0000 -54.35405 -53.12004 1.23401 1.81657 -53.15837 469.37329
|
|
6850.0000 -54.32852 -52.51450 1.81402 1.85575 -52.84149 532.69651
|
|
6855.0000 -54.67959 -53.41402 1.26556 1.86210 -52.79009 518.78715
|
|
6860.0000 -54.53052 -53.45894 1.07158 1.79058 -53.36854 424.85245
|
|
6865.0000 -54.55227 -52.67779 1.87448 1.82237 -53.11146 497.88683
|
|
6870.0000 -54.00015 -52.54806 1.45209 1.90743 -52.42353 608.05047
|
|
6875.0000 -54.05527 -52.69869 1.35657 1.83927 -52.97479 481.27032
|
|
6880.0000 -54.56606 -53.37344 1.19262 1.82285 -53.10753 492.27789
|
|
6885.0000 -54.95846 -53.66013 1.29833 1.80000 -53.29234 478.90261
|
|
6890.0000 -54.55363 -53.23987 1.31376 1.76301 -53.59152 430.23085
|
|
6895.0000 -54.51195 -52.86386 1.64810 1.86582 -52.76001 547.25942
|
|
6900.0000 -54.71784 -53.10705 1.61079 1.81319 -53.18570 472.97757
|
|
6905.0000 -54.71113 -53.67788 1.03325 1.79604 -53.32441 472.06440
|
|
6910.0000 -54.90772 -53.19944 1.70828 1.77231 -53.51633 456.61270
|
|
6915.0000 -55.02752 -53.59867 1.42886 1.78815 -53.38822 448.28386
|
|
6920.0000 -55.05243 -53.79004 1.26239 1.72954 -53.86225 419.09183
|
|
6925.0000 -54.84219 -53.14182 1.70037 1.76299 -53.59170 424.64431
|
|
6930.0000 -54.56988 -53.25019 1.31969 1.82524 -53.08821 514.38266
|
|
6935.0000 -54.27431 -52.54280 1.73151 1.82463 -53.09317 508.50485
|
|
6940.0000 -54.31542 -52.98333 1.33209 1.89677 -52.50972 548.91745
|
|
6945.0000 -55.00861 -53.45594 1.55267 1.78260 -53.43306 444.74975
|
|
6950.0000 -54.81932 -53.54982 1.26951 1.78733 -53.39481 471.41822
|
|
6955.0000 -55.21485 -53.91464 1.30022 1.74632 -53.72647 412.58674
|
|
6960.0000 -54.99427 -53.45921 1.53506 1.74596 -53.72941 419.28781
|
|
6965.0000 -54.85577 -53.76392 1.09185 1.74310 -53.75250 421.32002
|
|
6970.0000 -54.94301 -53.74239 1.20062 1.71602 -53.97152 384.76324
|
|
6975.0000 -54.92297 -53.63457 1.28840 1.80100 -53.28428 485.57845
|
|
6980.0000 -54.86825 -53.83997 1.02827 1.73480 -53.81969 399.29760
|
|
6985.0000 -54.95263 -52.85322 2.09941 1.79936 -53.29751 495.81133
|
|
6990.0000 -54.48463 -53.41647 1.06816 1.81859 -53.14200 480.93751
|
|
6995.0000 -54.27361 -52.82312 1.45049 1.83804 -52.98474 512.72953
|
|
7000.0000 -54.69108 -53.06643 1.62465 1.84582 -52.92179 536.41780
|
|
FREEZING PROCESS: loop number 29 T-loop= 447.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 447.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.18512 1.89040 1.76289
|
|
force_rgl> df(natom) -0.14805 0.84413 -0.82397
|
|
7005.0000 -55.04015 -53.66662 1.37352 1.78566 -53.40834 441.59604
|
|
7010.0000 -55.34669 -53.94570 1.40099 1.74526 -53.73507 408.43333
|
|
7015.0000 -54.64168 -53.52500 1.11668 1.74965 -53.69957 412.87603
|
|
7020.0000 -54.96356 -53.23650 1.72707 1.77047 -53.53119 448.79389
|
|
7025.0000 -54.79789 -53.15726 1.64063 1.81903 -53.13848 470.13037
|
|
7030.0000 -54.84351 -53.55912 1.28439 1.77222 -53.51706 397.84447
|
|
7035.0000 -54.62247 -53.46348 1.15899 1.76328 -53.58934 374.10999
|
|
7040.0000 -54.70474 -53.27563 1.42912 1.77674 -53.48047 411.41150
|
|
7045.0000 -54.57221 -53.27911 1.29309 1.81133 -53.20075 480.83673
|
|
7050.0000 -54.59608 -53.43915 1.15693 1.76475 -53.57746 441.39575
|
|
7055.0000 -54.80031 -53.53778 1.26253 1.76794 -53.55162 455.66571
|
|
7060.0000 -54.72811 -52.75800 1.97011 1.81229 -53.19295 487.98414
|
|
7065.0000 -54.64685 -53.06953 1.57731 1.81393 -53.17970 483.85411
|
|
7070.0000 -55.01917 -53.64257 1.37660 1.81195 -53.19571 452.36303
|
|
7075.0000 -55.28272 -53.96199 1.32073 1.76152 -53.60355 429.79081
|
|
7080.0000 -55.11478 -53.71005 1.40473 1.74593 -53.72963 389.88678
|
|
7085.0000 -54.68429 -53.16850 1.51579 1.78683 -53.39886 444.32549
|
|
7090.0000 -54.99084 -53.59306 1.39778 1.78449 -53.41781 415.43608
|
|
7095.0000 -54.88132 -53.22197 1.65935 1.79804 -53.30822 473.91229
|
|
7100.0000 -54.57635 -52.99076 1.58559 1.80745 -53.23208 464.02511
|
|
7105.0000 -54.79426 -53.27991 1.51435 1.83358 -53.02077 511.51024
|
|
7110.0000 -54.88999 -53.80978 1.08021 1.75428 -53.66213 419.65031
|
|
7115.0000 -55.08230 -53.85099 1.23131 1.73655 -53.80553 406.13622
|
|
7120.0000 -54.91030 -53.71649 1.19381 1.73511 -53.81714 414.01935
|
|
7125.0000 -54.71617 -53.28935 1.42682 1.78950 -53.37728 478.67273
|
|
7130.0000 -54.72233 -53.45796 1.26437 1.79850 -53.30446 461.54918
|
|
7135.0000 -54.85466 -53.58244 1.27222 1.76529 -53.57305 410.70079
|
|
7140.0000 -54.87199 -53.54879 1.32320 1.77445 -53.49903 405.51869
|
|
7145.0000 -54.51872 -53.30711 1.21161 1.75730 -53.63767 373.36060
|
|
7150.0000 -54.09192 -52.82531 1.26661 1.81955 -53.13424 467.27662
|
|
7155.0000 -54.75034 -53.52974 1.22060 1.83953 -52.97268 506.04582
|
|
7160.0000 -54.69142 -52.60094 2.09048 1.82084 -53.12378 488.46712
|
|
7165.0000 -55.15150 -54.00427 1.14722 1.79185 -53.35825 476.34234
|
|
7170.0000 -54.79434 -53.65243 1.14192 1.73422 -53.82435 408.54214
|
|
7175.0000 -54.58642 -52.99198 1.59444 1.76857 -53.54656 423.38915
|
|
7180.0000 -54.35688 -53.09726 1.25961 1.82191 -53.11512 493.40353
|
|
7185.0000 -54.38365 -53.23316 1.15049 1.85506 -52.84706 531.32969
|
|
7190.0000 -55.03868 -53.49584 1.54284 1.78638 -53.40247 467.77569
|
|
7195.0000 -54.51028 -53.48424 1.02604 1.80239 -53.27303 484.70429
|
|
7200.0000 -54.62279 -53.42498 1.19781 1.79435 -53.33807 461.62870
|
|
7205.0000 -54.25785 -52.99912 1.25873 1.82468 -53.09273 485.05688
|
|
7210.0000 -54.73567 -53.71581 1.01986 1.80054 -53.28799 496.33044
|
|
7215.0000 -54.85309 -53.77395 1.07913 1.72993 -53.85909 398.45910
|
|
7220.0000 -54.50361 -53.13687 1.36675 1.77008 -53.53434 429.46546
|
|
7225.0000 -54.27629 -52.92845 1.34784 1.80948 -53.21568 499.01518
|
|
7230.0000 -54.88627 -53.27950 1.60676 1.81422 -53.17737 502.06124
|
|
7235.0000 -54.76674 -53.76963 0.99711 1.76036 -53.61292 422.92670
|
|
7240.0000 -55.22473 -53.90461 1.32012 1.73839 -53.79062 402.06923
|
|
7245.0000 -55.00115 -53.71911 1.28203 1.73867 -53.78836 407.97594
|
|
7250.0000 -54.85878 -53.65315 1.20563 1.76677 -53.56110 447.51966
|
|
FREEZING PROCESS: loop number 30 T-loop= 422.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 422.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.36231 -0.88571 -2.84283
|
|
force_rgl> df(natom) -1.05925 1.91180 -0.03090
|
|
7255.0000 -54.75326 -53.51126 1.24200 1.77749 -53.47442 433.88341
|
|
7260.0000 -54.26940 -53.21839 1.05101 1.79309 -53.34823 471.57035
|
|
7265.0000 -54.73251 -53.33697 1.39554 1.79692 -53.31729 437.91288
|
|
7270.0000 -54.59425 -53.28600 1.30825 1.81702 -53.15469 488.88415
|
|
7275.0000 -54.61581 -53.40024 1.21557 1.80737 -53.23275 470.34392
|
|
7280.0000 -54.99586 -53.74679 1.24907 1.76083 -53.60914 420.45313
|
|
7285.0000 -54.70326 -53.52036 1.18291 1.76636 -53.56443 418.93499
|
|
7290.0000 -54.65255 -53.54028 1.11226 1.78428 -53.41949 425.19174
|
|
7295.0000 -54.79166 -53.86586 0.92580 1.76661 -53.56241 423.61233
|
|
7300.0000 -54.73811 -53.62925 1.10886 1.71640 -53.96851 372.19227
|
|
7305.0000 -54.66076 -53.64427 1.01649 1.74205 -53.76107 410.07502
|
|
7310.0000 -55.16625 -54.05376 1.11249 1.74773 -53.71507 424.70169
|
|
7315.0000 -54.56460 -53.20685 1.35774 1.75107 -53.68805 424.52551
|
|
7320.0000 -54.73269 -53.45275 1.27994 1.80755 -53.23130 478.87911
|
|
7325.0000 -55.11334 -54.17175 0.94159 1.74768 -53.71550 395.66674
|
|
7330.0000 -55.02641 -53.43194 1.59448 1.74188 -53.76237 400.91961
|
|
7335.0000 -54.88980 -53.67972 1.21008 1.75971 -53.61824 407.01853
|
|
7340.0000 -54.65103 -53.22347 1.42756 1.76947 -53.53930 429.60530
|
|
7345.0000 -54.64894 -53.41516 1.23377 1.78846 -53.38572 417.04357
|
|
7350.0000 -54.49236 -52.97815 1.51421 1.82519 -53.08864 445.68045
|
|
7355.0000 -54.89393 -53.32474 1.56919 1.79653 -53.32041 476.50103
|
|
7360.0000 -55.04064 -53.68543 1.35520 1.75265 -53.67534 425.53246
|
|
7365.0000 -55.30187 -54.13670 1.16517 1.74590 -53.72991 429.62280
|
|
7370.0000 -54.73858 -53.54742 1.19115 1.73235 -53.83944 394.89482
|
|
7375.0000 -54.96660 -53.25996 1.70664 1.79687 -53.31764 469.34770
|
|
7380.0000 -55.14493 -53.71118 1.43374 1.78849 -53.38546 437.77509
|
|
7385.0000 -54.75451 -53.57480 1.17971 1.77465 -53.49735 441.31287
|
|
7390.0000 -54.51328 -53.60879 0.90449 1.74083 -53.77093 401.62623
|
|
7395.0000 -54.46553 -53.06208 1.40346 1.79943 -53.29695 467.04171
|
|
7400.0000 -54.95662 -53.50320 1.45342 1.79034 -53.37052 465.08487
|
|
7405.0000 -54.96840 -53.77180 1.19660 1.74825 -53.71088 413.16032
|
|
7410.0000 -55.10561 -53.69138 1.41423 1.71200 -54.00403 377.59421
|
|
7415.0000 -55.11841 -54.17965 0.93876 1.71710 -53.96278 369.53853
|
|
7420.0000 -54.56665 -53.43365 1.13300 1.73707 -53.80132 392.42794
|
|
7425.0000 -55.07343 -53.89628 1.17716 1.74279 -53.75505 405.23727
|
|
7430.0000 -54.98135 -53.73504 1.24630 1.76141 -53.60443 445.16543
|
|
7435.0000 -54.86437 -53.47591 1.38846 1.75197 -53.68076 415.29523
|
|
7440.0000 -54.99932 -53.79475 1.20457 1.74206 -53.76098 384.57949
|
|
7445.0000 -54.86893 -53.44328 1.42565 1.75042 -53.69338 415.30359
|
|
7450.0000 -54.76830 -53.34787 1.42043 1.75509 -53.65553 433.12066
|
|
7455.0000 -55.04306 -53.85199 1.19107 1.74700 -53.72103 414.08178
|
|
7460.0000 -54.78152 -53.98636 0.79516 1.72947 -53.86275 390.97818
|
|
7465.0000 -54.94613 -53.89447 1.05167 1.71814 -53.95444 374.19808
|
|
7470.0000 -55.19521 -53.98172 1.21349 1.72986 -53.85960 401.03848
|
|
7475.0000 -54.94082 -53.35433 1.58649 1.72617 -53.88943 383.97527
|
|
7480.0000 -54.88052 -53.83499 1.04553 1.75544 -53.65271 401.59307
|
|
7485.0000 -54.80554 -53.66864 1.13691 1.74307 -53.75281 394.32892
|
|
7490.0000 -54.71703 -53.11709 1.59993 1.79586 -53.32588 429.31296
|
|
7495.0000 -54.77990 -53.05195 1.72796 1.80059 -53.28758 455.22987
|
|
7500.0000 -54.82261 -53.61578 1.20682 1.78078 -53.44780 461.20662
|
|
FREEZING PROCESS: loop number 31 T-loop= 397.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 397.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.17896 -3.53939 -0.06836
|
|
force_rgl> df(natom) -0.51751 0.75831 -0.22686
|
|
7505.0000 -55.09811 -54.04171 1.05640 1.74487 -53.73826 412.81057
|
|
7510.0000 -54.94807 -53.53868 1.40939 1.74235 -53.75858 396.16956
|
|
7515.0000 -55.05406 -53.86737 1.18669 1.74651 -53.72498 409.87967
|
|
7520.0000 -54.87702 -53.70491 1.17211 1.72893 -53.86712 391.68026
|
|
7525.0000 -54.86030 -53.81027 1.05003 1.75276 -53.67438 422.38191
|
|
7530.0000 -55.03192 -53.92456 1.10736 1.72612 -53.88987 390.01931
|
|
7535.0000 -55.06279 -53.96515 1.09764 1.72250 -53.91913 393.74481
|
|
7540.0000 -55.08419 -53.69180 1.39239 1.73026 -53.85640 388.28274
|
|
7545.0000 -54.89248 -53.86809 1.02439 1.73735 -53.79904 391.50927
|
|
7550.0000 -54.99751 -54.14288 0.85463 1.72234 -53.92046 367.80857
|
|
7555.0000 -54.75723 -53.45753 1.29970 1.73741 -53.79855 376.19698
|
|
7560.0000 -54.71076 -53.70460 1.00615 1.76752 -53.55508 434.54976
|
|
7565.0000 -55.03183 -53.84798 1.18385 1.71972 -53.94159 380.83858
|
|
7570.0000 -54.66925 -53.78175 0.88750 1.74445 -53.74158 388.73193
|
|
7575.0000 -54.83951 -53.41433 1.42518 1.78616 -53.40431 434.63750
|
|
7580.0000 -54.90080 -53.54683 1.35397 1.77847 -53.46649 445.19278
|
|
7585.0000 -54.79695 -53.59926 1.19769 1.76246 -53.59594 417.16555
|
|
7590.0000 -54.68824 -53.55444 1.13380 1.73282 -53.83567 392.72474
|
|
7595.0000 -54.91092 -53.61104 1.29988 1.77031 -53.53247 436.07265
|
|
7600.0000 -54.66161 -53.47995 1.18166 1.73747 -53.79810 400.34180
|
|
7605.0000 -54.50878 -53.57537 0.93342 1.77885 -53.46345 438.95507
|
|
7610.0000 -54.70837 -53.73817 0.97020 1.72621 -53.88914 394.04493
|
|
7615.0000 -54.88538 -53.56235 1.32302 1.78637 -53.40261 464.17892
|
|
7620.0000 -54.77682 -53.69550 1.08132 1.74075 -53.77151 415.63882
|
|
7625.0000 -55.08488 -53.73592 1.34895 1.74258 -53.75677 401.33974
|
|
7630.0000 -55.03918 -54.00215 1.03703 1.71983 -53.94073 371.46954
|
|
7635.0000 -55.07766 -54.10641 0.97125 1.69506 -54.14107 344.10912
|
|
7640.0000 -55.01864 -53.82769 1.19094 1.73043 -53.85501 378.97148
|
|
7645.0000 -55.01475 -53.65604 1.35871 1.76272 -53.59384 431.64632
|
|
7650.0000 -54.74571 -53.62243 1.12328 1.72579 -53.89253 407.24947
|
|
7655.0000 -54.88479 -53.56377 1.32101 1.74597 -53.72934 426.55803
|
|
7660.0000 -54.94697 -53.54161 1.40535 1.77699 -53.47849 448.85368
|
|
7665.0000 -54.96128 -53.66652 1.29475 1.76359 -53.58683 432.71953
|
|
7670.0000 -55.44877 -54.14796 1.30081 1.71947 -53.94362 398.03311
|
|
7675.0000 -55.38232 -54.45994 0.92238 1.67357 -54.31490 328.45034
|
|
7680.0000 -55.38613 -54.21109 1.17503 1.67672 -54.28938 336.31692
|
|
7685.0000 -55.48749 -54.36720 1.12030 1.67956 -54.26642 333.64400
|
|
7690.0000 -55.04725 -53.80155 1.24570 1.71671 -53.96596 385.56169
|
|
7695.0000 -55.09446 -54.23893 0.85553 1.72101 -53.93117 381.46737
|
|
7700.0000 -54.89286 -53.70426 1.18860 1.75477 -53.65815 411.95205
|
|
7705.0000 -55.37203 -54.22592 1.14612 1.74318 -53.75193 383.92419
|
|
7710.0000 -54.95755 -53.68226 1.27529 1.71059 -54.01547 361.71092
|
|
7715.0000 -54.98226 -54.07769 0.90457 1.73626 -53.80786 377.61129
|
|
7720.0000 -54.94501 -53.84277 1.10224 1.72538 -53.89585 369.74018
|
|
7725.0000 -54.85061 -53.56325 1.28736 1.79632 -53.32213 472.67096
|
|
7730.0000 -54.91244 -53.63024 1.28220 1.74717 -53.71966 411.94834
|
|
7735.0000 -54.60435 -53.26284 1.34151 1.76438 -53.58048 431.71235
|
|
7740.0000 -55.30939 -54.01550 1.29389 1.74019 -53.77605 398.81883
|
|
7745.0000 -54.96001 -53.65952 1.30049 1.75159 -53.68391 420.69904
|
|
7750.0000 -54.63373 -53.54357 1.09016 1.76318 -53.59016 421.87033
|
|
FREEZING PROCESS: loop number 32 T-loop= 372.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 372.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.80435 0.54772 -1.63225
|
|
force_rgl> df(natom) 0.70878 -2.37704 -0.23773
|
|
7755.0000 -55.08199 -53.84574 1.23625 1.77424 -53.50068 452.28978
|
|
7760.0000 -55.19452 -54.05356 1.14096 1.73154 -53.84599 387.51303
|
|
7765.0000 -55.04809 -54.07303 0.97506 1.69800 -54.11731 355.44310
|
|
7770.0000 -54.82048 -53.71302 1.10746 1.73775 -53.79580 400.16513
|
|
7775.0000 -54.92570 -53.89449 1.03122 1.73144 -53.84687 409.61948
|
|
7780.0000 -54.70644 -53.69502 1.01142 1.74104 -53.76917 398.34868
|
|
7785.0000 -55.07243 -53.93209 1.14034 1.74109 -53.76880 392.93105
|
|
7790.0000 -54.88787 -53.52155 1.36633 1.76736 -53.55633 421.38568
|
|
7795.0000 -54.77080 -53.63902 1.13179 1.73573 -53.81216 381.27410
|
|
7800.0000 -55.13625 -54.13152 1.00473 1.73093 -53.85096 394.87156
|
|
7805.0000 -54.92625 -53.72242 1.20383 1.74650 -53.72506 422.33648
|
|
7810.0000 -55.31786 -54.10993 1.20793 1.73291 -53.83497 411.06214
|
|
7815.0000 -54.57688 -53.33750 1.23938 1.74854 -53.70854 413.43829
|
|
7820.0000 -54.97040 -53.64916 1.32124 1.76205 -53.59924 429.95318
|
|
7825.0000 -55.17700 -54.14774 1.02926 1.70502 -54.06051 349.68345
|
|
7830.0000 -55.26863 -54.17843 1.09020 1.68056 -54.25833 318.48002
|
|
7835.0000 -55.29984 -54.57388 0.72596 1.68616 -54.21303 347.93190
|
|
7840.0000 -55.37377 -54.23613 1.13764 1.67492 -54.30392 330.45419
|
|
7845.0000 -55.26648 -54.14364 1.12284 1.70625 -54.05057 356.21995
|
|
7850.0000 -55.26948 -54.08445 1.18503 1.68516 -54.22116 339.55164
|
|
7855.0000 -55.25570 -54.24783 1.00787 1.71000 -54.02026 350.78607
|
|
7860.0000 -55.23063 -54.25656 0.97407 1.66869 -54.35430 310.41399
|
|
7865.0000 -54.82948 -54.11472 0.71476 1.71222 -54.00231 365.85144
|
|
7870.0000 -55.00851 -53.73436 1.27414 1.71044 -54.01670 369.81904
|
|
7875.0000 -55.20452 -53.62280 1.58172 1.74429 -53.74294 396.08592
|
|
7880.0000 -54.89663 -53.80252 1.09410 1.77560 -53.48969 453.01832
|
|
7885.0000 -55.40377 -54.42105 0.98273 1.68685 -54.20750 331.48826
|
|
7890.0000 -55.19112 -54.37255 0.81858 1.68022 -54.26108 329.06658
|
|
7895.0000 -55.30237 -54.22029 1.08208 1.68016 -54.26159 334.85637
|
|
7900.0000 -54.83882 -53.70440 1.13442 1.70336 -54.07395 365.61187
|
|
7905.0000 -54.85440 -53.83325 1.02115 1.73882 -53.78717 404.96349
|
|
7910.0000 -54.87098 -53.99654 0.87444 1.72967 -53.86117 370.28115
|
|
7915.0000 -54.90783 -54.04297 0.86486 1.70223 -54.08307 333.57237
|
|
7920.0000 -55.18649 -54.18260 1.00389 1.67022 -54.34199 306.77797
|
|
7925.0000 -55.27991 -54.43562 0.84429 1.70193 -54.08555 356.18951
|
|
7930.0000 -55.23726 -54.05152 1.18575 1.67866 -54.27370 330.62007
|
|
7935.0000 -55.22398 -54.18056 1.04342 1.72470 -53.90134 393.19242
|
|
7940.0000 -55.50444 -54.48484 1.01960 1.66874 -54.35393 328.29824
|
|
7945.0000 -55.35111 -54.03744 1.31368 1.70666 -54.04723 364.81629
|
|
7950.0000 -54.71746 -53.43345 1.28401 1.74377 -53.74709 391.30447
|
|
7955.0000 -55.07647 -53.85021 1.22626 1.73084 -53.85168 388.80038
|
|
7960.0000 -54.98315 -53.67035 1.31280 1.75177 -53.68238 407.63234
|
|
7965.0000 -54.83844 -53.94566 0.89278 1.72746 -53.87903 377.59947
|
|
7970.0000 -55.13029 -54.12623 1.00405 1.69982 -54.10256 358.25751
|
|
7975.0000 -54.66098 -53.62831 1.03267 1.72915 -53.86534 380.22616
|
|
7980.0000 -54.80982 -53.85194 0.95788 1.72896 -53.86689 373.36732
|
|
7985.0000 -54.95680 -53.73632 1.22048 1.73463 -53.82103 369.33254
|
|
7990.0000 -54.68365 -53.81899 0.86466 1.74091 -53.77027 386.52266
|
|
7995.0000 -55.18227 -53.95358 1.22869 1.72600 -53.89083 381.55391
|
|
8000.0000 -55.07168 -53.96647 1.10521 1.69923 -54.10736 349.96698
|
|
FREEZING PROCESS: loop number 33 T-loop= 347.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 347.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.73986 1.03877 -0.50382
|
|
force_rgl> df(natom) -0.80177 -0.89536 -0.50518
|
|
8005.0000 -55.29268 -54.41508 0.87761 1.67467 -54.30596 339.23526
|
|
8010.0000 -54.98510 -54.21615 0.76895 1.69358 -54.15301 342.47649
|
|
8015.0000 -55.34504 -54.29957 1.04547 1.68584 -54.21560 329.28654
|
|
8020.0000 -55.54902 -54.50879 1.04023 1.66798 -54.36006 313.58337
|
|
8025.0000 -55.57378 -54.02213 1.55165 1.68028 -54.26063 347.92093
|
|
8030.0000 -55.17624 -54.08900 1.08724 1.73012 -53.85752 393.91484
|
|
8035.0000 -55.11814 -53.99357 1.12457 1.69503 -54.14131 334.19661
|
|
8040.0000 -55.50680 -54.31310 1.19370 1.69622 -54.13167 341.33758
|
|
8045.0000 -55.26634 -54.33086 0.93548 1.66268 -54.40295 307.28299
|
|
8050.0000 -55.23294 -54.21442 1.01852 1.69405 -54.14925 350.13752
|
|
8055.0000 -55.14828 -54.37910 0.76918 1.67092 -54.33629 324.97582
|
|
8060.0000 -55.15909 -54.20384 0.95526 1.69002 -54.18183 337.96172
|
|
8065.0000 -54.77222 -53.71653 1.05568 1.73417 -53.82478 394.99020
|
|
8070.0000 -55.13559 -54.15090 0.98469 1.74442 -53.74188 380.42837
|
|
8075.0000 -54.84758 -53.61521 1.23237 1.72375 -53.90904 383.52376
|
|
8080.0000 -54.97596 -54.00840 0.96756 1.74098 -53.76971 388.26655
|
|
8085.0000 -55.05114 -54.00852 1.04261 1.70584 -54.05389 366.88376
|
|
8090.0000 -54.97504 -53.96300 1.01204 1.71528 -53.97756 366.79025
|
|
8095.0000 -54.72445 -53.74244 0.98201 1.69653 -54.12921 334.40885
|
|
8100.0000 -55.21643 -53.97201 1.24442 1.73487 -53.81908 391.44767
|
|
8105.0000 -55.25471 -54.36687 0.88784 1.68500 -54.22240 338.60654
|
|
8110.0000 -54.75242 -53.98747 0.76495 1.70405 -54.06838 347.38853
|
|
8115.0000 -54.95230 -53.87923 1.07307 1.72970 -53.86092 381.13539
|
|
8120.0000 -55.35556 -54.19224 1.16332 1.69777 -54.11917 361.49920
|
|
8125.0000 -55.31407 -54.45531 0.85876 1.69361 -54.15278 342.74210
|
|
8130.0000 -54.90313 -53.95112 0.95201 1.68258 -54.24203 298.95593
|
|
8135.0000 -55.31658 -54.23557 1.08101 1.71693 -53.96416 360.41193
|
|
8140.0000 -55.08708 -54.25510 0.83198 1.67041 -54.34045 311.98528
|
|
8145.0000 -55.14598 -54.33760 0.80838 1.66517 -54.38283 314.99269
|
|
8150.0000 -55.18788 -54.34990 0.83798 1.69010 -54.18117 347.19854
|
|
8155.0000 -54.84543 -53.81321 1.03221 1.71261 -53.99910 373.19093
|
|
8160.0000 -54.89677 -53.76275 1.13402 1.72163 -53.92620 368.03853
|
|
8165.0000 -55.00293 -54.18097 0.82196 1.70993 -54.02081 347.56534
|
|
8170.0000 -55.21383 -54.22140 0.99243 1.69984 -54.10238 351.78830
|
|
8175.0000 -55.17930 -54.41387 0.76543 1.69036 -54.17905 341.44363
|
|
8180.0000 -55.32354 -54.33950 0.98404 1.65937 -54.42974 307.68981
|
|
8185.0000 -55.46760 -54.54363 0.92397 1.65343 -54.47774 299.67656
|
|
8190.0000 -55.54338 -54.56940 0.97398 1.65079 -54.49912 291.32549
|
|
8195.0000 -55.22333 -54.12979 1.09354 1.66981 -54.34525 320.17414
|
|
8200.0000 -55.55814 -54.72020 0.83794 1.65210 -54.48847 301.59971
|
|
8205.0000 -55.32832 -54.43549 0.89283 1.65972 -54.42692 305.00937
|
|
8210.0000 -54.90797 -53.94147 0.96650 1.71876 -53.94940 376.07290
|
|
8215.0000 -55.39842 -54.29636 1.10206 1.69188 -54.16680 332.73369
|
|
8220.0000 -55.18846 -54.33859 0.84987 1.67305 -54.31908 314.04094
|
|
8225.0000 -55.22869 -54.15172 1.07697 1.68388 -54.23152 332.44988
|
|
8230.0000 -55.03168 -54.00622 1.02546 1.68790 -54.19899 325.63968
|
|
8235.0000 -55.13850 -54.28726 0.85124 1.69837 -54.11429 349.26822
|
|
8240.0000 -55.32558 -54.35302 0.97256 1.70450 -54.06473 366.69624
|
|
8245.0000 -55.15273 -54.20210 0.95063 1.67170 -54.33000 325.64762
|
|
8250.0000 -55.57898 -54.44447 1.13451 1.66173 -54.41063 299.15486
|
|
FREEZING PROCESS: loop number 34 T-loop= 322.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 322.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.66969 0.77395 0.39284
|
|
force_rgl> df(natom) 0.98887 2.17550 1.66206
|
|
8255.0000 -55.10455 -54.10990 0.99465 1.68330 -54.23618 332.99552
|
|
8260.0000 -55.05136 -53.96052 1.09084 1.71201 -54.00400 367.98131
|
|
8265.0000 -55.20669 -54.27515 0.93154 1.70929 -54.02595 356.98312
|
|
8270.0000 -55.38250 -54.37199 1.01051 1.70883 -54.02972 357.95408
|
|
8275.0000 -54.99162 -53.98311 1.00851 1.68993 -54.18256 339.95000
|
|
8280.0000 -55.39200 -54.38818 1.00383 1.68599 -54.21444 341.12643
|
|
8285.0000 -55.11353 -54.30963 0.80390 1.67930 -54.26853 328.72575
|
|
8290.0000 -55.10412 -54.28473 0.81939 1.66835 -54.35710 322.75984
|
|
8295.0000 -55.30076 -54.36537 0.93539 1.67219 -54.32600 313.93656
|
|
8300.0000 -55.21258 -54.53773 0.67485 1.64775 -54.52372 284.88840
|
|
8305.0000 -55.25431 -54.36862 0.88569 1.68405 -54.23011 322.76566
|
|
8310.0000 -55.49487 -54.80717 0.68771 1.63857 -54.59790 276.33210
|
|
8315.0000 -55.34111 -54.26553 1.07557 1.65621 -54.45528 300.89598
|
|
8320.0000 -55.35417 -54.49875 0.85542 1.65984 -54.42591 296.77315
|
|
8325.0000 -55.41133 -54.63369 0.77765 1.64115 -54.57705 278.43888
|
|
8330.0000 -55.27659 -54.43586 0.84073 1.63462 -54.62987 279.20596
|
|
8335.0000 -54.97486 -54.04724 0.92762 1.68147 -54.25097 332.10479
|
|
8340.0000 -55.03875 -54.10665 0.93211 1.71336 -53.99310 372.76984
|
|
8345.0000 -55.24105 -54.08189 1.15916 1.69760 -54.12052 350.01566
|
|
8350.0000 -55.52250 -54.48505 1.03745 1.65264 -54.48415 302.08366
|
|
8355.0000 -55.50743 -54.61612 0.89131 1.64843 -54.51815 294.32074
|
|
8360.0000 -55.59765 -54.81268 0.78497 1.61963 -54.75109 256.88254
|
|
8365.0000 -55.16102 -54.19655 0.96448 1.68361 -54.23366 325.59981
|
|
8370.0000 -54.99270 -53.94285 1.04986 1.69112 -54.17290 337.25090
|
|
8375.0000 -54.82973 -54.10060 0.72913 1.69734 -54.12263 345.22583
|
|
8380.0000 -55.23014 -54.35046 0.87968 1.68324 -54.23666 337.35830
|
|
8385.0000 -55.22437 -54.25224 0.97213 1.65105 -54.49696 293.81034
|
|
8390.0000 -55.34275 -54.26134 1.08141 1.67530 -54.30088 330.93964
|
|
8395.0000 -55.27416 -54.08928 1.18488 1.66171 -54.41080 307.34770
|
|
8400.0000 -55.03277 -54.26911 0.76367 1.69182 -54.16726 352.60229
|
|
8405.0000 -55.30523 -54.41960 0.88563 1.67816 -54.27775 315.89760
|
|
8410.0000 -55.31252 -54.25162 1.06090 1.66546 -54.38043 300.20722
|
|
8415.0000 -55.28072 -54.30793 0.97279 1.68038 -54.25976 331.51862
|
|
8420.0000 -55.17967 -54.10242 1.07725 1.69085 -54.17515 352.57476
|
|
8425.0000 -55.47915 -54.35737 1.12178 1.70671 -54.04682 375.20228
|
|
8430.0000 -55.01571 -54.08220 0.93351 1.68761 -54.20134 321.33533
|
|
8435.0000 -55.10703 -54.03177 1.07526 1.70127 -54.09087 350.75341
|
|
8440.0000 -54.86136 -53.98883 0.87253 1.70816 -54.03511 362.19549
|
|
8445.0000 -55.29707 -54.36653 0.93054 1.68028 -54.26059 321.50525
|
|
8450.0000 -55.11557 -54.10119 1.01438 1.70202 -54.08476 362.01673
|
|
8455.0000 -55.07326 -53.81404 1.25922 1.71913 -53.94643 367.35245
|
|
8460.0000 -55.27169 -54.63446 0.63723 1.70196 -54.08522 338.48052
|
|
8465.0000 -55.18278 -54.22954 0.95323 1.66702 -54.36785 284.90139
|
|
8470.0000 -55.13122 -53.74663 1.38459 1.70378 -54.07053 363.57841
|
|
8475.0000 -55.30484 -54.55892 0.74593 1.69300 -54.15774 353.52698
|
|
8480.0000 -55.24318 -54.31775 0.92544 1.63647 -54.61490 284.13294
|
|
8485.0000 -55.26463 -54.22891 1.03571 1.66379 -54.39397 315.98002
|
|
8490.0000 -55.18128 -54.31134 0.86994 1.69713 -54.12435 361.49246
|
|
8495.0000 -55.34174 -54.51911 0.82263 1.65904 -54.43237 297.65840
|
|
8500.0000 -55.10375 -54.11564 0.98810 1.69197 -54.16606 350.64819
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 57.0532398 [s].
|
|
main_MD> Deallocating global variables
|