2144 lines
212 KiB
Plaintext
2144 lines
212 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_17.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 = 17 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: 1900
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main_MD> Size of nv and nvoiz: 17 1700
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main_MD> Size of nv and nvoiz: 17 1700
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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 = 17
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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> 5.7776484638721280E-002 -5.5290648405296017E-002 -0.26734582895990860 initial drift of cluster / NP1 for coalescence
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init> 0.53232986747137689 0.41082468774938780 0.29837621094801553 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.8306882990729882E-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) -1.53313 -3.02107 0.37181
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force_rgl> df(natom) 2.40384 -0.48998 0.79031
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preparo> THERMALIZATION PROCESS AT 1273.6598581015867
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -32.787170708943712 3.2995574365175244 -36.086728145461237 6.1615241578176461E-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 38
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FREEZING PROCESS: loop number 1 T-loop= 1248.0000000000000
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main_MD> interactions number 1 at Temperature= 1248.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.64193 -0.21745 0.23666
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force_rgl> df(natom) 0.02184 1.92335 1.65139
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5.0000 -36.45154 -33.56782 2.88372 2.57882 -33.10013 1349.61816
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10.0000 -37.22507 -34.67469 2.55038 2.41127 -34.20791 1177.45862
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15.0000 -37.57451 -34.51399 3.06052 2.31360 -34.85364 1123.01287
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20.0000 -37.14614 -34.80338 2.34276 2.30990 -34.87812 1063.57297
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25.0000 -37.60497 -35.98534 1.61963 2.28034 -35.07355 1146.83711
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30.0000 -37.29662 -35.24939 2.04722 2.22100 -35.46590 1015.07761
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35.0000 -38.59446 -34.67897 3.91549 2.26930 -35.14656 1148.89872
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40.0000 -36.49013 -33.34109 3.14903 2.50135 -33.61232 1371.65827
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45.0000 -36.35409 -33.50170 2.85238 2.48511 -33.71975 1259.53127
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50.0000 -36.32801 -33.65839 2.66962 2.56573 -33.18668 1328.32644
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55.0000 -37.62591 -33.27725 4.34866 2.53416 -33.39544 1392.63779
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60.0000 -37.24003 -33.15457 4.08545 2.54241 -33.34088 1313.27387
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65.0000 -35.59222 -32.32922 3.26299 2.55733 -33.24221 1437.26330
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70.0000 -35.64051 -32.63238 3.00812 2.64263 -32.67831 1490.07274
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75.0000 -34.62046 -31.73361 2.88686 2.69058 -32.36128 1533.17660
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80.0000 -35.91281 -32.12242 3.79038 2.72926 -32.10551 1546.60152
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85.0000 -35.61417 -32.82432 2.78985 2.81773 -31.52062 1685.54663
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90.0000 -37.35802 -33.87464 3.48337 2.49343 -33.66470 1248.74545
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95.0000 -35.81954 -33.48422 2.33532 2.49179 -33.67558 1222.13137
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100.0000 -36.16059 -33.46925 2.69134 2.48479 -33.72184 1153.53480
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105.0000 -35.76054 -32.58729 3.17326 2.62843 -32.77219 1408.63843
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110.0000 -35.32571 -33.33598 1.98973 2.65998 -32.56355 1380.90473
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115.0000 -37.12086 -34.27560 2.84525 2.59312 -33.00563 1427.98514
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120.0000 -36.83975 -33.53012 3.30963 2.46181 -33.87378 1266.04494
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125.0000 -36.07478 -32.92442 3.15036 2.55456 -33.26058 1312.41740
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130.0000 -36.67038 -32.81485 3.85553 2.66737 -32.51474 1487.98793
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135.0000 -36.95865 -34.27078 2.68787 2.56729 -33.17636 1383.52618
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140.0000 -36.86141 -33.16146 3.69996 2.52796 -33.43643 1425.75266
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145.0000 -37.49770 -34.13866 3.35904 2.54524 -33.32216 1338.79875
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150.0000 -36.17958 -34.22688 1.95269 2.44237 -34.00232 1217.52576
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155.0000 -37.35525 -35.07967 2.27558 2.37059 -34.47687 1101.22744
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160.0000 -36.93969 -34.49601 2.44368 2.32320 -34.79020 1096.75177
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165.0000 -36.76778 -33.58105 3.18673 2.49930 -33.62589 1157.98047
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170.0000 -35.67217 -32.67496 2.99721 2.54536 -33.32140 1253.87423
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175.0000 -35.76722 -33.86519 1.90204 2.53203 -33.40954 1321.19084
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180.0000 -37.02381 -33.12216 3.90165 2.48677 -33.70876 1297.54690
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185.0000 -38.17873 -35.71785 2.46088 2.40570 -34.24476 1235.08781
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190.0000 -36.78735 -34.80675 1.98059 2.23132 -35.39767 1101.29989
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195.0000 -36.96169 -33.86375 3.09795 2.34571 -34.64137 1154.25302
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200.0000 -36.38954 -33.62976 2.75978 2.49289 -33.66831 1322.08993
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205.0000 -36.33378 -32.14657 4.18721 2.64921 -32.63480 1515.00469
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210.0000 -36.35410 -33.68624 2.66786 2.53870 -33.36544 1335.47673
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215.0000 -36.28586 -32.83697 3.44889 2.56458 -33.19430 1326.53080
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220.0000 -36.90203 -34.50458 2.39745 2.51133 -33.54637 1338.94509
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225.0000 -38.41343 -35.07462 3.33881 2.34799 -34.62631 1225.90538
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230.0000 -36.89891 -33.80443 3.09448 2.32834 -34.75622 1128.78444
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235.0000 -37.01883 -34.47173 2.54710 2.42591 -34.11113 1225.59425
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240.0000 -35.06671 -31.34431 3.72241 2.57929 -33.09707 1337.08454
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245.0000 -34.35860 -31.09118 3.26742 2.88537 -31.07342 1725.52981
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250.0000 -35.56522 -32.60570 2.95952 2.73521 -32.06620 1535.94763
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FREEZING PROCESS: loop number 2 T-loop= 1223.0000000000000
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main_MD> interactions number 2 at Temperature= 1223.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 11.19395 -1.28228 -18.63792
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force_rgl> df(natom) 1.17389 -2.46363 -2.96373
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255.0000 -34.89585 -32.96039 1.93546 2.65431 -32.60108 1529.59696
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260.0000 -36.57314 -33.86940 2.70374 2.50796 -33.56863 1311.56301
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265.0000 -37.11024 -34.57811 2.53213 2.42120 -34.14225 1277.07475
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270.0000 -35.99431 -32.17006 3.82425 2.54032 -33.35470 1450.47270
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275.0000 -34.88604 -30.66526 4.22078 2.66987 -32.49818 1499.94272
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280.0000 -36.57471 -34.49398 2.08073 2.66341 -32.54090 1550.24363
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285.0000 -36.93280 -34.55975 2.37305 2.38788 -34.36254 1221.82243
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290.0000 -37.05239 -34.01841 3.03399 2.34418 -34.65147 1132.42813
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295.0000 -35.60224 -32.31721 3.28503 2.69687 -32.31968 1511.40092
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300.0000 -35.27174 -32.93040 2.34134 2.67633 -32.45548 1395.05541
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305.0000 -36.65350 -34.37641 2.27709 2.65177 -32.61782 1477.49072
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310.0000 -37.67773 -35.21440 2.46334 2.33700 -34.69895 1089.61625
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315.0000 -36.69250 -34.60552 2.08698 2.28521 -35.04136 1078.31997
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320.0000 -37.57382 -34.91893 2.65488 2.25169 -35.26299 1013.60579
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325.0000 -37.68999 -34.66728 3.02271 2.33352 -34.72195 1159.07051
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330.0000 -36.33998 -33.81576 2.52422 2.42022 -34.14873 1213.47826
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335.0000 -36.72251 -33.90315 2.81936 2.43005 -34.08373 1240.59808
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340.0000 -36.90302 -33.65191 3.25111 2.38580 -34.37631 1264.81115
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345.0000 -36.50293 -34.45500 2.04793 2.41528 -34.18142 1144.88267
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350.0000 -36.76617 -34.36243 2.40374 2.38107 -34.40758 1178.79875
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355.0000 -37.43035 -34.49147 2.93888 2.42270 -34.13233 1186.51079
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360.0000 -37.05642 -34.95431 2.10212 2.33477 -34.71370 1130.87448
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365.0000 -38.53383 -36.95126 1.58256 2.28001 -35.07575 1050.38058
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370.0000 -37.96325 -34.70156 3.26169 2.14013 -36.00052 1049.47395
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375.0000 -37.28622 -34.04216 3.24405 2.42258 -34.13313 1289.46356
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380.0000 -37.11829 -34.02281 3.09549 2.41272 -34.19831 1310.49271
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385.0000 -36.45162 -33.51772 2.93390 2.46312 -33.86513 1255.27472
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390.0000 -35.47992 -31.56565 3.91427 2.59054 -33.02270 1404.59531
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395.0000 -35.31415 -31.38433 3.92982 2.83896 -31.38026 1695.23833
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400.0000 -35.12771 -32.43558 2.69213 2.69114 -32.35754 1518.39615
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405.0000 -36.55479 -32.99195 3.56283 2.64935 -32.63385 1422.28449
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410.0000 -36.67789 -33.35434 3.32355 2.54761 -33.30650 1369.52517
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415.0000 -36.75266 -34.27026 2.48240 2.47472 -33.78839 1253.01712
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420.0000 -37.12185 -34.69865 2.42320 2.39993 -34.28288 1210.65909
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425.0000 -36.43748 -34.01147 2.42600 2.34310 -34.65861 1162.32198
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430.0000 -36.90150 -33.78973 3.11176 2.53406 -33.39611 1453.09387
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435.0000 -36.82415 -34.81707 2.00709 2.43353 -34.06076 1339.98928
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440.0000 -36.90513 -33.96908 2.93605 2.38034 -34.41238 1159.51647
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445.0000 -35.61806 -33.40613 2.21193 2.56557 -33.18778 1363.33874
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450.0000 -36.83488 -33.92892 2.90595 2.43451 -34.05430 1142.48606
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455.0000 -35.32922 -33.26624 2.06297 2.51181 -33.54322 1256.57290
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460.0000 -36.38242 -34.32636 2.05606 2.38477 -34.38314 1212.69417
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465.0000 -36.03434 -34.48239 1.55195 2.35263 -34.59560 1153.09750
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470.0000 -36.43047 -34.20279 2.22767 2.47034 -33.81738 1275.74681
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475.0000 -36.59612 -32.28995 4.30617 2.54226 -33.34185 1403.13857
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480.0000 -36.45651 -32.71213 3.74437 2.65962 -32.56595 1495.24847
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485.0000 -36.24963 -33.37198 2.87766 2.52676 -33.44438 1333.00658
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490.0000 -37.09224 -34.47928 2.61296 2.51316 -33.53430 1314.76005
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495.0000 -36.34618 -33.55784 2.78833 2.40746 -34.23308 1245.77998
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500.0000 -36.41013 -32.93098 3.47915 2.51362 -33.53120 1271.18202
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FREEZING PROCESS: loop number 3 T-loop= 1198.0000000000000
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main_MD> interactions number 3 at Temperature= 1198.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.98055 -0.28820 2.16197
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force_rgl> df(natom) -0.41665 0.04774 1.32769
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505.0000 -36.40940 -33.26757 3.14184 2.55058 -33.28685 1429.04792
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510.0000 -37.35137 -33.50861 3.84275 2.42639 -34.10793 1111.09034
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515.0000 -36.52476 -33.37647 3.14829 2.50409 -33.59424 1290.74093
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520.0000 -37.33344 -35.24153 2.09191 2.33744 -34.69603 1141.31126
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525.0000 -37.00977 -34.54140 2.46837 2.19954 -35.60777 991.72116
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530.0000 -36.12675 -34.10288 2.02387 2.39178 -34.33681 1243.26376
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535.0000 -36.36263 -33.17282 3.18982 2.44582 -33.97947 1288.21521
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540.0000 -35.77746 -32.72523 3.05223 2.59377 -33.00135 1460.88439
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545.0000 -36.57669 -33.17163 3.40506 2.55336 -33.26846 1334.95847
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550.0000 -35.04392 -32.11649 2.92743 2.66586 -32.52469 1429.47818
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555.0000 -36.84147 -33.99872 2.84275 2.49705 -33.64080 1339.90314
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560.0000 -37.42736 -35.02565 2.40171 2.32652 -34.76824 1072.66258
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|
565.0000 -37.37313 -34.18300 3.19012 2.34639 -34.63685 1047.71681
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|
570.0000 -36.55269 -34.23710 2.31558 2.44506 -33.98454 1209.85779
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|
575.0000 -37.03329 -33.70628 3.32701 2.43831 -34.02915 1247.60018
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|
580.0000 -37.42190 -34.81101 2.61089 2.37894 -34.42165 1183.19670
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|
585.0000 -37.80656 -35.73883 2.06774 2.27141 -35.13260 1095.80858
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|
590.0000 -37.65892 -35.21569 2.44324 2.25793 -35.22173 1089.29562
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|
595.0000 -37.18422 -35.12578 2.05844 2.22352 -35.44923 1029.05785
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|
600.0000 -37.33345 -35.14414 2.18931 2.29456 -34.97954 1095.42189
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|
605.0000 -37.22274 -35.51012 1.71263 2.29698 -34.96351 1121.68416
|
|
610.0000 -37.01039 -34.66162 2.34877 2.22312 -35.45190 1023.05225
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|
615.0000 -37.56000 -34.50610 3.05390 2.39299 -34.32876 1209.84508
|
|
620.0000 -36.84692 -34.08571 2.76121 2.37045 -34.47782 1213.48651
|
|
625.0000 -36.35465 -33.95541 2.39923 2.48006 -33.75313 1308.84930
|
|
630.0000 -36.27815 -33.71238 2.56577 2.42140 -34.14092 1197.21815
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|
635.0000 -35.54676 -32.60149 2.94526 2.48173 -33.74210 1314.65326
|
|
640.0000 -35.77111 -32.78021 2.99090 2.62282 -32.80927 1381.05270
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|
645.0000 -35.50046 -32.20293 3.29753 2.64032 -32.69354 1457.68556
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|
650.0000 -35.92937 -33.55710 2.37226 2.59660 -32.98263 1376.40189
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|
655.0000 -36.74735 -34.34710 2.40025 2.43342 -34.06148 1091.23416
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|
660.0000 -35.35086 -32.62356 2.72731 2.52062 -33.48495 1239.74450
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|
665.0000 -36.36270 -33.21945 3.14326 2.50891 -33.56240 1387.30759
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|
670.0000 -36.61689 -34.09830 2.51859 2.43962 -34.02048 1226.35744
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|
675.0000 -37.79160 -35.10581 2.68579 2.42115 -34.14257 1198.44985
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|
680.0000 -37.43471 -35.49515 1.93956 2.36124 -34.53870 1152.76811
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|
685.0000 -36.20387 -34.31806 1.88581 2.30084 -34.93801 1085.11169
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|
690.0000 -37.15645 -33.52174 3.63471 2.44906 -33.95809 1215.55540
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|
695.0000 -37.68705 -35.33191 2.35514 2.31918 -34.81674 1153.08172
|
|
700.0000 -37.47128 -35.72375 1.74753 2.25693 -35.22836 1061.13026
|
|
705.0000 -37.65603 -35.73271 1.92331 2.25687 -35.22875 1135.07135
|
|
710.0000 -36.91302 -33.90082 3.01220 2.34363 -34.65514 1125.13691
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|
715.0000 -36.50664 -33.66894 2.83770 2.47585 -33.78095 1189.41262
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|
720.0000 -37.64077 -34.43870 3.20206 2.43666 -34.04002 1238.56343
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|
725.0000 -38.08351 -34.95304 3.13046 2.31772 -34.82643 995.71281
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|
730.0000 -36.63350 -34.68240 1.95110 2.32636 -34.76932 1138.91410
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|
735.0000 -36.89180 -35.02165 1.87015 2.41607 -34.17615 1217.34259
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|
740.0000 -35.98498 -32.30404 3.68094 2.38310 -34.39419 1123.38766
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|
745.0000 -36.00871 -33.51584 2.49287 2.62520 -32.79353 1451.59168
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|
750.0000 -37.10224 -34.97668 2.12556 2.40253 -34.26570 1186.86519
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FREEZING PROCESS: loop number 4 T-loop= 1173.0000000000000
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main_MD> interactions number 4 at Temperature= 1173.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -3.54945 -1.08185 -0.52168
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|
force_rgl> df(natom) 3.48750 -0.65280 0.10362
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|
755.0000 -36.95530 -33.64146 3.31384 2.36248 -34.53052 1159.26198
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|
760.0000 -36.30232 -33.08718 3.21514 2.49605 -33.64736 1277.22747
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|
765.0000 -36.67579 -34.58637 2.08942 2.46549 -33.84943 1308.55451
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|
770.0000 -37.21950 -34.88981 2.32970 2.31709 -34.83058 1131.21380
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|
775.0000 -36.42742 -34.54015 1.88726 2.49643 -33.64491 1413.42636
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|
780.0000 -37.92582 -35.50289 2.42293 2.32381 -34.78612 1087.68742
|
|
785.0000 -37.62401 -35.09842 2.52559 2.29406 -34.98282 1106.19406
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|
790.0000 -36.73576 -34.94950 1.78627 2.28211 -35.06183 969.89488
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|
795.0000 -37.54070 -35.44394 2.09676 2.17783 -35.75130 1008.68540
|
|
800.0000 -36.34576 -33.91252 2.43324 2.38193 -34.40190 1315.51200
|
|
805.0000 -37.76432 -34.61566 3.14867 2.42781 -34.09857 1299.86268
|
|
810.0000 -37.16238 -34.38105 2.78133 2.32104 -34.80445 1165.26654
|
|
815.0000 -37.04596 -34.46655 2.57941 2.38593 -34.37546 1227.92850
|
|
820.0000 -37.95329 -36.08445 1.86885 2.25872 -35.21652 1010.04015
|
|
825.0000 -37.97271 -36.52505 1.44766 2.09603 -36.29214 873.94164
|
|
830.0000 -37.82569 -35.77816 2.04753 2.12104 -36.12678 894.35919
|
|
835.0000 -37.28887 -35.48231 1.80656 2.21437 -35.50973 1047.59734
|
|
840.0000 -37.31778 -34.15544 3.16234 2.42725 -34.10229 1306.93490
|
|
845.0000 -36.85337 -34.29755 2.55582 2.40971 -34.21826 1198.71680
|
|
850.0000 -37.82585 -33.90949 3.91637 2.27565 -35.10453 1124.91475
|
|
855.0000 -36.16385 -32.72425 3.43960 2.49014 -33.68644 1252.29595
|
|
860.0000 -36.71816 -33.62985 3.08831 2.53342 -33.40032 1337.96553
|
|
865.0000 -37.31992 -34.57910 2.74082 2.49924 -33.62629 1344.70463
|
|
870.0000 -36.37703 -34.96212 1.41490 2.31627 -34.83599 1094.91579
|
|
875.0000 -37.25924 -34.62249 2.63676 2.36776 -34.49560 1115.55442
|
|
880.0000 -36.81065 -34.49129 2.31936 2.37606 -34.44071 1163.75117
|
|
885.0000 -37.14212 -35.08297 2.05914 2.46053 -33.88224 1292.12081
|
|
890.0000 -36.33116 -34.65534 1.67582 2.28903 -35.01612 1097.10200
|
|
895.0000 -37.22041 -34.28747 2.93295 2.27551 -35.10551 1033.63205
|
|
900.0000 -36.87668 -34.09621 2.78047 2.39553 -34.31196 1144.25638
|
|
905.0000 -36.88008 -34.12888 2.75120 2.40609 -34.24214 1128.55734
|
|
910.0000 -37.94552 -35.44041 2.50511 2.33284 -34.72648 1127.68631
|
|
915.0000 -36.68391 -34.75319 1.93072 2.27574 -35.10395 1053.23991
|
|
920.0000 -37.21437 -34.30265 2.91173 2.28216 -35.06152 1106.83891
|
|
925.0000 -36.74064 -34.00889 2.73175 2.36254 -34.53007 1133.77413
|
|
930.0000 -36.57715 -33.03753 3.53962 2.56352 -33.20132 1449.65204
|
|
935.0000 -36.40009 -33.05848 3.34161 2.53927 -33.36163 1399.65888
|
|
940.0000 -37.05499 -34.02084 3.03415 2.60407 -32.93324 1612.05809
|
|
945.0000 -37.48803 -35.58871 1.89932 2.32895 -34.75220 1154.80550
|
|
950.0000 -36.67722 -33.79337 2.88385 2.33980 -34.68043 1063.71166
|
|
955.0000 -36.38118 -33.72175 2.65943 2.45763 -33.90144 1298.64047
|
|
960.0000 -35.78221 -33.49593 2.28627 2.51935 -33.49332 1378.99298
|
|
965.0000 -36.99423 -34.17381 2.82042 2.44895 -33.95881 1228.59335
|
|
970.0000 -36.04876 -33.29487 2.75390 2.48502 -33.72031 1313.29943
|
|
975.0000 -36.37399 -34.03418 2.33981 2.53731 -33.37462 1331.11881
|
|
980.0000 -37.11484 -35.26724 1.84760 2.34395 -34.65298 1181.94945
|
|
985.0000 -37.49655 -35.27655 2.22000 2.25290 -35.25498 1017.69608
|
|
990.0000 -36.20491 -33.81139 2.39352 2.40616 -34.24172 1197.76786
|
|
995.0000 -37.45216 -34.93510 2.51705 2.36700 -34.50057 1138.83367
|
|
1000.0000 -36.30043 -33.69340 2.60703 2.37952 -34.41784 1119.51576
|
|
FREEZING PROCESS: loop number 5 T-loop= 1148.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1148.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.27398 0.51474 -0.56558
|
|
force_rgl> df(natom) 2.93293 -1.60663 -3.40338
|
|
1005.0000 -37.10990 -34.55888 2.55102 2.45340 -33.92941 1061.67565
|
|
1010.0000 -37.17850 -35.09935 2.07915 2.34030 -34.67713 1052.06220
|
|
1015.0000 -36.86172 -34.52773 2.33400 2.26947 -35.14544 1074.86197
|
|
1020.0000 -36.38969 -34.25491 2.13479 2.36773 -34.49578 1131.95580
|
|
1025.0000 -37.58351 -35.37062 2.21289 2.42050 -34.14692 1261.45677
|
|
1030.0000 -37.59025 -35.29178 2.29847 2.24046 -35.33720 1107.40411
|
|
1035.0000 -37.90852 -35.49108 2.41744 2.23767 -35.35569 1115.39762
|
|
1040.0000 -37.53390 -35.48328 2.05062 2.19855 -35.61433 1016.91356
|
|
1045.0000 -37.83635 -36.05251 1.78384 2.18446 -35.70748 1002.08695
|
|
1050.0000 -37.78514 -35.57426 2.21088 2.17451 -35.77326 1044.12721
|
|
1055.0000 -37.36583 -34.59755 2.76827 2.22326 -35.45091 1016.67118
|
|
1060.0000 -37.30041 -35.21602 2.08439 2.27712 -35.09484 1027.01871
|
|
1065.0000 -37.75005 -35.79140 1.95865 2.28337 -35.05350 1050.77274
|
|
1070.0000 -37.29338 -35.34401 1.94938 2.19009 -35.67023 993.59897
|
|
1075.0000 -36.18517 -32.94787 3.23730 2.41653 -34.17315 1196.51936
|
|
1080.0000 -37.75849 -35.17627 2.58222 2.36969 -34.48285 1159.79338
|
|
1085.0000 -37.83321 -34.54446 3.28875 2.31711 -34.83042 1149.67119
|
|
1090.0000 -37.18099 -34.82344 2.35755 2.36845 -34.49099 1174.13332
|
|
1095.0000 -36.69809 -33.92183 2.77626 2.43562 -34.04690 1225.71484
|
|
1100.0000 -36.39272 -32.86751 3.52521 2.55292 -33.27140 1254.44843
|
|
1105.0000 -37.16747 -34.86320 2.30427 2.45771 -33.90087 1163.13244
|
|
1110.0000 -37.66755 -35.03389 2.63365 2.24626 -35.29888 948.29048
|
|
1115.0000 -36.82413 -34.16869 2.65544 2.37385 -34.45530 1142.40780
|
|
1120.0000 -37.26604 -34.39349 2.87255 2.36658 -34.50339 1133.98144
|
|
1125.0000 -36.33436 -33.93317 2.40119 2.46289 -33.86661 1250.53295
|
|
1130.0000 -36.19756 -33.35933 2.83822 2.52634 -33.44716 1220.59667
|
|
1135.0000 -36.60771 -33.76207 2.84565 2.47527 -33.78478 1253.46779
|
|
1140.0000 -36.07677 -33.80582 2.27095 2.54230 -33.34164 1411.22217
|
|
1145.0000 -36.89431 -34.16707 2.72724 2.43676 -34.03941 1191.86040
|
|
1150.0000 -37.24993 -34.09365 3.15628 2.40447 -34.25287 1244.74931
|
|
1155.0000 -36.85164 -33.61890 3.23274 2.39565 -34.31119 1194.46053
|
|
1160.0000 -37.09472 -35.28102 1.81370 2.43540 -34.04839 1239.05722
|
|
1165.0000 -37.18876 -34.90723 2.28153 2.31976 -34.81292 1105.12899
|
|
1170.0000 -36.87284 -35.28909 1.58376 2.28306 -35.05555 1064.81530
|
|
1175.0000 -36.75212 -34.67686 2.07525 2.33392 -34.71933 1085.60767
|
|
1180.0000 -36.78727 -34.43694 2.35033 2.29410 -34.98260 952.26893
|
|
1185.0000 -37.18415 -34.17244 3.01171 2.44697 -33.97188 1298.48257
|
|
1190.0000 -36.53496 -33.53079 3.00418 2.44098 -34.01148 1240.16226
|
|
1195.0000 -37.05575 -33.76355 3.29220 2.48426 -33.72536 1255.91613
|
|
1200.0000 -36.77118 -33.53136 3.23982 2.44967 -33.95402 1317.13707
|
|
1205.0000 -36.15528 -34.00375 2.15153 2.39692 -34.30281 1120.19912
|
|
1210.0000 -37.00635 -34.89583 2.11052 2.36177 -34.53516 1167.10949
|
|
1215.0000 -37.12739 -34.71366 2.41373 2.29251 -34.99308 1065.37861
|
|
1220.0000 -37.14630 -35.48387 1.66243 2.26857 -35.15140 1013.13801
|
|
1225.0000 -37.79018 -34.62595 3.16423 2.42072 -34.14544 1250.62780
|
|
1230.0000 -37.92280 -35.14152 2.78128 2.18567 -35.69950 970.36432
|
|
1235.0000 -37.62266 -34.97344 2.64922 2.28760 -35.02558 1118.94209
|
|
1240.0000 -37.44650 -34.06563 3.38087 2.37339 -34.45838 1196.75025
|
|
1245.0000 -37.02603 -33.94457 3.08145 2.39054 -34.34495 1213.41459
|
|
1250.0000 -36.07889 -32.96452 3.11437 2.45841 -33.89628 1286.34261
|
|
FREEZING PROCESS: loop number 6 T-loop= 1123.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1123.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.64222 2.24154 -4.44149
|
|
force_rgl> df(natom) -1.67756 2.51126 0.76956
|
|
1255.0000 -37.18072 -35.09741 2.08331 2.47840 -33.76410 1298.32293
|
|
1260.0000 -37.63802 -36.31120 1.32682 2.18712 -35.68989 914.66694
|
|
1265.0000 -37.07621 -35.28524 1.79097 2.13187 -36.05517 909.62095
|
|
1270.0000 -37.49136 -35.16092 2.33044 2.26568 -35.17049 1066.94032
|
|
1275.0000 -37.18000 -35.84831 1.33168 2.18271 -35.71901 985.35258
|
|
1280.0000 -37.51885 -35.84254 1.67631 2.19189 -35.65831 985.63022
|
|
1285.0000 -37.94508 -36.17995 1.76513 2.09500 -36.29891 819.13654
|
|
1290.0000 -36.55901 -34.64524 1.91377 2.24803 -35.28719 1005.26960
|
|
1295.0000 -36.96005 -34.18310 2.77695 2.41471 -34.18517 1138.73292
|
|
1300.0000 -36.87328 -34.35616 2.51712 2.40350 -34.25928 1184.05575
|
|
1305.0000 -36.68631 -34.33302 2.35329 2.39707 -34.30183 1184.52359
|
|
1310.0000 -37.11429 -35.14928 1.96501 2.28896 -35.01654 977.50932
|
|
1315.0000 -36.82375 -34.53568 2.28807 2.32803 -34.75825 1063.74224
|
|
1320.0000 -37.37410 -35.27208 2.10202 2.32646 -34.76863 1018.39343
|
|
1325.0000 -36.14970 -34.19147 1.95823 2.29986 -34.94449 1071.41050
|
|
1330.0000 -36.83340 -34.23525 2.59815 2.39965 -34.28475 1128.77199
|
|
1335.0000 -36.85203 -33.91630 2.93573 2.45893 -33.89280 1179.31455
|
|
1340.0000 -37.40983 -34.97407 2.43576 2.37983 -34.41579 1181.79443
|
|
1345.0000 -36.39985 -34.11371 2.28614 2.35788 -34.56090 1133.25653
|
|
1350.0000 -36.27315 -34.31716 1.95599 2.39465 -34.31782 1114.70635
|
|
1355.0000 -37.17951 -34.66102 2.51850 2.38872 -34.35701 1173.25518
|
|
1360.0000 -37.24804 -34.75136 2.49668 2.40128 -34.27393 1175.09275
|
|
1365.0000 -36.70258 -34.50726 2.19532 2.39207 -34.33486 1185.17320
|
|
1370.0000 -38.33976 -35.05871 3.28105 2.33052 -34.74180 1119.47448
|
|
1375.0000 -36.95961 -34.43319 2.52642 2.30621 -34.90250 1152.47368
|
|
1380.0000 -36.82525 -33.99511 2.83014 2.38015 -34.41369 1171.32870
|
|
1385.0000 -36.21421 -33.96104 2.25317 2.47606 -33.77955 1190.88317
|
|
1390.0000 -37.05335 -34.69510 2.35824 2.43297 -34.06447 1166.79766
|
|
1395.0000 -37.73368 -36.09120 1.64248 2.25272 -35.25617 961.03060
|
|
1400.0000 -37.60908 -35.88740 1.72168 2.19754 -35.62097 889.59603
|
|
1405.0000 -37.21259 -34.95580 2.25680 2.21662 -35.49487 1021.37371
|
|
1410.0000 -36.60230 -34.47644 2.12585 2.33796 -34.69257 1069.46604
|
|
1415.0000 -37.77812 -36.37444 1.40368 2.22784 -35.42064 1076.14967
|
|
1420.0000 -37.46661 -35.62067 1.84593 2.16614 -35.82860 977.30475
|
|
1425.0000 -37.18128 -34.57053 2.61075 2.29713 -34.96254 1080.78249
|
|
1430.0000 -36.32714 -34.17228 2.15486 2.32436 -34.78251 1074.23236
|
|
1435.0000 -36.68508 -34.94802 1.73707 2.32048 -34.80814 1087.03023
|
|
1440.0000 -37.09555 -34.29453 2.80101 2.32495 -34.77865 1049.01689
|
|
1445.0000 -37.89733 -36.37265 1.52468 2.28141 -35.06650 1131.78706
|
|
1450.0000 -37.87081 -35.70973 2.16108 2.15600 -35.89560 933.33146
|
|
1455.0000 -37.69308 -35.59920 2.09387 2.26216 -35.19374 1003.29759
|
|
1460.0000 -36.09308 -34.05556 2.03752 2.29137 -35.00064 1101.85409
|
|
1465.0000 -36.38568 -33.69943 2.68625 2.46169 -33.87457 1205.09165
|
|
1470.0000 -36.85567 -34.26557 2.59010 2.51143 -33.54570 1350.15074
|
|
1475.0000 -37.07490 -34.85629 2.21862 2.35993 -34.54734 1095.11055
|
|
1480.0000 -37.62559 -35.10878 2.51681 2.24037 -35.33781 1028.69879
|
|
1485.0000 -37.09610 -35.27594 1.82016 2.32395 -34.78524 1126.42538
|
|
1490.0000 -37.92368 -35.54717 2.37651 2.27679 -35.09702 1050.69160
|
|
1495.0000 -36.23295 -34.52329 1.70966 2.33864 -34.68809 1083.22042
|
|
1500.0000 -37.09240 -35.50460 1.58780 2.27012 -35.14112 1077.54763
|
|
FREEZING PROCESS: loop number 7 T-loop= 1098.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1098.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.14376 -3.50793 -2.89400
|
|
force_rgl> df(natom) -2.22441 -0.96988 -1.11832
|
|
1505.0000 -37.20253 -34.39824 2.80429 2.34386 -34.65360 1062.32667
|
|
1510.0000 -38.05876 -35.41738 2.64137 2.33177 -34.73355 1154.15143
|
|
1515.0000 -36.92913 -34.24134 2.68778 2.35648 -34.57018 1180.77827
|
|
1520.0000 -37.27528 -35.95729 1.31799 2.32541 -34.77558 1134.24365
|
|
1525.0000 -35.85860 -34.23675 1.62184 2.25343 -35.25145 1017.92827
|
|
1530.0000 -35.79129 -33.00157 2.78972 2.46465 -33.85502 1216.79494
|
|
1535.0000 -37.23878 -34.20120 3.03758 2.57719 -33.11097 1295.87550
|
|
1540.0000 -35.59382 -33.55566 2.03816 2.47931 -33.75804 1332.12564
|
|
1545.0000 -37.53691 -34.77548 2.76143 2.46741 -33.83676 1164.24040
|
|
1550.0000 -37.55867 -34.61276 2.94591 2.36162 -34.53614 1230.95282
|
|
1555.0000 -36.08979 -34.01476 2.07503 2.30971 -34.87939 1104.38526
|
|
1560.0000 -38.04900 -35.36277 2.68623 2.34514 -34.64511 1095.83399
|
|
1565.0000 -37.73831 -35.03840 2.69991 2.21206 -35.52501 994.83224
|
|
1570.0000 -38.32885 -36.14637 2.18248 2.23399 -35.37998 1044.57087
|
|
1575.0000 -37.55922 -35.00412 2.55510 2.17895 -35.74388 993.24196
|
|
1580.0000 -37.79872 -35.79359 2.00514 2.21493 -35.50599 1045.83677
|
|
1585.0000 -36.43826 -34.40890 2.02936 2.28027 -35.07403 1051.50766
|
|
1590.0000 -37.31329 -35.65106 1.66224 2.32077 -34.80624 1011.49447
|
|
1595.0000 -37.76404 -35.71223 2.05182 2.17902 -35.74343 916.92149
|
|
1600.0000 -36.95713 -34.32983 2.62730 2.21959 -35.47521 942.72530
|
|
1605.0000 -36.96600 -34.15040 2.81560 2.38997 -34.34876 1160.50738
|
|
1610.0000 -36.80532 -33.94694 2.85839 2.42785 -34.09830 1209.94700
|
|
1615.0000 -35.28570 -33.06706 2.21864 2.51913 -33.49480 1322.12086
|
|
1620.0000 -36.67226 -34.41528 2.25698 2.56334 -33.20248 1285.65508
|
|
1625.0000 -35.70694 -33.19409 2.51284 2.58069 -33.08782 1315.84921
|
|
1630.0000 -35.99408 -33.36232 2.63176 2.52693 -33.44322 1424.40841
|
|
1635.0000 -37.35879 -34.77316 2.58563 2.51942 -33.49289 1357.89003
|
|
1640.0000 -37.87563 -35.53177 2.34386 2.20392 -35.57877 997.49939
|
|
1645.0000 -38.05573 -35.78379 2.27195 2.26862 -35.15104 999.55323
|
|
1650.0000 -38.28969 -36.43539 1.85429 2.12486 -36.10150 913.90675
|
|
1655.0000 -37.97431 -35.63537 2.33894 2.19320 -35.64969 1023.82794
|
|
1660.0000 -38.42749 -36.27338 2.15411 2.20765 -35.55414 1007.27833
|
|
1665.0000 -38.11975 -36.53859 1.58116 2.07380 -36.43910 851.26955
|
|
1670.0000 -37.29030 -34.76585 2.52445 2.24070 -35.33561 1050.04207
|
|
1675.0000 -38.39044 -36.04012 2.35032 2.14839 -35.94597 908.26393
|
|
1680.0000 -37.07936 -34.77917 2.30019 2.26063 -35.20390 987.54901
|
|
1685.0000 -36.24717 -34.69765 1.54952 2.33762 -34.69486 1116.77311
|
|
1690.0000 -36.62519 -34.00128 2.62391 2.43537 -34.04859 1054.39862
|
|
1695.0000 -37.01858 -33.53692 3.48166 2.43688 -34.03862 1131.04103
|
|
1700.0000 -36.92679 -33.48252 3.44428 2.52903 -33.42935 1329.10892
|
|
1705.0000 -36.36874 -33.44640 2.92235 2.58104 -33.08547 1357.90251
|
|
1710.0000 -37.12062 -33.46981 3.65080 2.54510 -33.32309 1343.06733
|
|
1715.0000 -36.71595 -34.65755 2.05840 2.48625 -33.71216 1360.27579
|
|
1720.0000 -37.05780 -34.92091 2.13689 2.39332 -34.32661 1163.27203
|
|
1725.0000 -36.46427 -34.36671 2.09756 2.28354 -35.05243 1072.62818
|
|
1730.0000 -36.52637 -33.61952 2.90686 2.40378 -34.25746 1211.51380
|
|
1735.0000 -36.00010 -33.65345 2.34664 2.50020 -33.61997 1294.09148
|
|
1740.0000 -37.01330 -34.11752 2.89578 2.50907 -33.56130 1352.25605
|
|
1745.0000 -37.04878 -34.57371 2.47507 2.30305 -34.92339 1100.25070
|
|
1750.0000 -37.30813 -34.17741 3.13073 2.38332 -34.39269 1272.38973
|
|
FREEZING PROCESS: loop number 8 T-loop= 1073.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1073.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.85411 -2.42239 -1.88777
|
|
force_rgl> df(natom) 2.32654 -2.99117 -3.69535
|
|
1755.0000 -37.31757 -34.74787 2.56970 2.29619 -34.96875 1130.69940
|
|
1760.0000 -37.51428 -35.38524 2.12904 2.30513 -34.90967 1110.48265
|
|
1765.0000 -36.70938 -34.25185 2.45753 2.35762 -34.56262 1143.15520
|
|
1770.0000 -36.61553 -34.16287 2.45265 2.37233 -34.46540 1206.73362
|
|
1775.0000 -35.85021 -33.45245 2.39776 2.39981 -34.28366 1141.70114
|
|
1780.0000 -37.02942 -33.40008 3.62934 2.56957 -33.16131 1244.67459
|
|
1785.0000 -36.30268 -33.28626 3.01642 2.53142 -33.41353 1317.62498
|
|
1790.0000 -36.91289 -33.66726 3.24563 2.45702 -33.90541 1297.30303
|
|
1795.0000 -35.96560 -34.01852 1.94708 2.47108 -33.81247 1221.32837
|
|
1800.0000 -37.36034 -35.32514 2.03520 2.24703 -35.29376 1033.97486
|
|
1805.0000 -36.97276 -35.09741 1.87536 2.23150 -35.39647 1015.80779
|
|
1810.0000 -38.03639 -35.53252 2.50387 2.18370 -35.71247 936.71532
|
|
1815.0000 -36.84418 -34.29937 2.54482 2.31946 -34.81490 1034.13343
|
|
1820.0000 -37.45665 -35.29487 2.16177 2.34131 -34.67044 1172.66112
|
|
1825.0000 -37.68447 -35.29124 2.39324 2.24671 -35.29588 1062.09152
|
|
1830.0000 -37.74813 -34.83616 2.91197 2.33073 -34.74039 1178.81587
|
|
1835.0000 -37.81591 -35.44845 2.36745 2.21314 -35.51785 1006.76574
|
|
1840.0000 -37.13349 -34.54795 2.58554 2.27196 -35.12899 1086.42011
|
|
1845.0000 -37.97520 -34.93967 3.03554 2.33936 -34.68333 1202.69654
|
|
1850.0000 -38.16230 -35.31690 2.84540 2.21574 -35.50068 1055.98178
|
|
1855.0000 -36.91917 -34.47389 2.44528 2.32294 -34.79192 1175.44451
|
|
1860.0000 -36.40259 -34.41411 1.98847 2.37226 -34.46582 1057.33472
|
|
1865.0000 -37.12182 -35.27541 1.84642 2.31701 -34.83113 1004.04404
|
|
1870.0000 -36.91626 -34.64209 2.27416 2.31822 -34.82309 1139.45650
|
|
1875.0000 -37.24348 -34.43273 2.81075 2.34673 -34.63460 1189.56631
|
|
1880.0000 -37.03777 -34.17516 2.86261 2.35058 -34.60915 1186.71760
|
|
1885.0000 -36.83096 -34.60175 2.22921 2.28913 -35.01542 999.62653
|
|
1890.0000 -37.62529 -34.50885 3.11644 2.43624 -34.04281 1206.53108
|
|
1895.0000 -37.57762 -34.29836 3.27926 2.36272 -34.52893 1148.47491
|
|
1900.0000 -36.94288 -34.01014 2.93273 2.41696 -34.17030 1086.28596
|
|
1905.0000 -37.32575 -34.19581 3.12994 2.33559 -34.70829 1039.82334
|
|
1910.0000 -36.44810 -33.35558 3.09252 2.50285 -33.60246 1312.71958
|
|
1915.0000 -35.62965 -32.73374 2.89591 2.52932 -33.42741 1328.89986
|
|
1920.0000 -36.16870 -33.65210 2.51660 2.56705 -33.17796 1289.37605
|
|
1925.0000 -36.22568 -34.08508 2.14060 2.37340 -34.45830 1226.69694
|
|
1930.0000 -37.37017 -34.58947 2.78070 2.35855 -34.55646 1099.97052
|
|
1935.0000 -36.94327 -35.19349 1.74978 2.33291 -34.72602 1137.33789
|
|
1940.0000 -37.03047 -35.09388 1.93658 2.27459 -35.11160 1036.18915
|
|
1945.0000 -35.71456 -33.87056 1.84400 2.29168 -34.99860 1087.71394
|
|
1950.0000 -37.47164 -35.18595 2.28569 2.31895 -34.81831 1128.46627
|
|
1955.0000 -37.49497 -35.69170 1.80326 2.25501 -35.24104 967.16940
|
|
1960.0000 -37.15867 -35.10901 2.04967 2.29046 -35.00668 1040.35870
|
|
1965.0000 -38.37337 -34.89151 3.48185 2.25778 -35.22274 1093.73751
|
|
1970.0000 -37.58156 -34.89213 2.68943 2.39089 -34.34269 1297.65496
|
|
1975.0000 -37.67122 -35.42879 2.24243 2.25257 -35.25717 1122.75493
|
|
1980.0000 -37.18340 -34.62777 2.55563 2.25705 -35.22752 1078.69160
|
|
1985.0000 -36.81680 -33.86990 2.94690 2.35130 -34.60441 1110.55431
|
|
1990.0000 -36.09404 -33.79751 2.29653 2.43503 -34.05083 1183.81254
|
|
1995.0000 -36.39909 -34.48986 1.90923 2.37364 -34.45671 1099.01438
|
|
2000.0000 -37.36561 -35.33007 2.03554 2.31540 -34.84175 1085.88747
|
|
FREEZING PROCESS: loop number 9 T-loop= 1048.0000000000000
|
|
main_MD> interactions number 9 at Temperature= 1048.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.28934 1.12872 2.28117
|
|
force_rgl> df(natom) -2.18811 0.29301 0.08531
|
|
2005.0000 -38.07561 -35.69975 2.37585 2.20112 -35.59735 1008.73691
|
|
2010.0000 -38.13018 -35.58857 2.54160 2.27202 -35.12858 1060.34177
|
|
2015.0000 -37.87002 -35.93294 1.93708 2.19001 -35.67080 963.42948
|
|
2020.0000 -37.92489 -35.74756 2.17733 2.14625 -35.96008 948.86251
|
|
2025.0000 -37.36481 -35.01895 2.34586 2.25588 -35.23528 998.25099
|
|
2030.0000 -37.20740 -34.77244 2.43496 2.29982 -34.94477 1000.78335
|
|
2035.0000 -37.92290 -35.27021 2.65269 2.30355 -34.92011 1162.14180
|
|
2040.0000 -37.49159 -35.31628 2.17531 2.29353 -34.98637 1165.90010
|
|
2045.0000 -36.41359 -33.60545 2.80815 2.34466 -34.64832 1113.54572
|
|
2050.0000 -36.19225 -33.45855 2.73370 2.43169 -34.07288 1196.21420
|
|
2055.0000 -36.39785 -34.34235 2.05550 2.42055 -34.14655 1142.67469
|
|
2060.0000 -37.04501 -34.62814 2.41687 2.35315 -34.59216 1080.38316
|
|
2065.0000 -37.04770 -34.65251 2.39519 2.37522 -34.44628 1148.06292
|
|
2070.0000 -36.54785 -33.44333 3.10452 2.42558 -34.11328 1152.34815
|
|
2075.0000 -36.96725 -33.18583 3.78143 2.55544 -33.25471 1445.46260
|
|
2080.0000 -38.14444 -35.30203 2.84241 2.38087 -34.40888 1159.50403
|
|
2085.0000 -36.11895 -33.53090 2.58805 2.34736 -34.63048 1138.99784
|
|
2090.0000 -37.80767 -35.96387 1.84380 2.37877 -34.42281 1197.76802
|
|
2095.0000 -38.00329 -35.62425 2.37904 2.12986 -36.06848 938.90697
|
|
2100.0000 -37.90621 -35.30855 2.59766 2.18861 -35.68006 1024.47517
|
|
2105.0000 -36.81013 -34.72761 2.08252 2.28806 -35.02251 1056.48905
|
|
2110.0000 -36.76142 -33.70762 3.05380 2.40725 -34.23453 1155.83189
|
|
2115.0000 -37.26401 -34.71506 2.54894 2.41568 -34.17877 1209.22975
|
|
2120.0000 -37.93657 -35.99628 1.94028 2.25160 -35.26359 1009.35206
|
|
2125.0000 -37.33306 -35.64856 1.68449 2.21892 -35.47961 1019.34943
|
|
2130.0000 -37.77091 -34.76761 3.00330 2.31583 -34.83893 1046.40603
|
|
2135.0000 -36.85055 -34.23154 2.61900 2.34301 -34.65924 1184.51516
|
|
2140.0000 -38.13839 -35.72558 2.41281 2.27821 -35.08762 1063.69597
|
|
2145.0000 -38.20061 -35.61429 2.58632 2.13488 -36.03529 897.25687
|
|
2150.0000 -36.39166 -34.72619 1.66547 2.30360 -34.91977 1052.52397
|
|
2155.0000 -37.15439 -34.91005 2.24434 2.24753 -35.29050 1017.41413
|
|
2160.0000 -37.63897 -34.79649 2.84248 2.29182 -34.99768 1094.01948
|
|
2165.0000 -36.72104 -34.41529 2.30575 2.37956 -34.41755 1181.65541
|
|
2170.0000 -38.06531 -36.02884 2.03647 2.20102 -35.59796 978.22654
|
|
2175.0000 -37.71367 -35.55607 2.15760 2.09051 -36.32858 881.48000
|
|
2180.0000 -38.34873 -36.24583 2.10290 2.14306 -35.98118 937.95148
|
|
2185.0000 -37.81740 -36.40962 1.40778 2.12837 -36.07833 961.34320
|
|
2190.0000 -36.67604 -34.81021 1.86583 2.25670 -35.22984 965.40061
|
|
2195.0000 -36.77975 -34.61775 2.16200 2.29826 -34.95506 1036.84214
|
|
2200.0000 -37.44076 -34.31510 3.12566 2.41314 -34.19554 1176.86980
|
|
2205.0000 -37.59557 -34.89810 2.69747 2.35612 -34.57252 1121.41768
|
|
2210.0000 -36.51914 -35.14592 1.37322 2.31956 -34.81422 1034.80796
|
|
2215.0000 -37.06129 -34.46054 2.60075 2.25877 -35.21615 1080.98337
|
|
2220.0000 -37.43111 -35.08172 2.34939 2.40307 -34.26211 1190.86746
|
|
2225.0000 -38.29484 -35.54065 2.75419 2.25257 -35.25713 1101.92586
|
|
2230.0000 -38.51261 -36.28519 2.22741 2.17416 -35.77556 964.80769
|
|
2235.0000 -37.45890 -35.32606 2.13284 2.13025 -36.06585 879.49726
|
|
2240.0000 -36.69200 -34.61862 2.07339 2.32585 -34.77266 1135.38570
|
|
2245.0000 -36.77798 -35.00028 1.77770 2.30999 -34.87752 1085.99223
|
|
2250.0000 -37.71076 -34.84198 2.86878 2.26025 -35.20638 1003.10455
|
|
FREEZING PROCESS: loop number 10 T-loop= 1023.0000000000000
|
|
main_MD> interactions number 10 at Temperature= 1023.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.41531 -1.17418 -2.37841
|
|
force_rgl> df(natom) 1.76191 0.79791 2.89147
|
|
2255.0000 -37.76308 -36.18771 1.57537 2.19912 -35.61051 1050.38192
|
|
2260.0000 -37.92147 -36.05123 1.87024 2.15505 -35.90192 1012.26985
|
|
2265.0000 -37.71918 -35.57240 2.14678 2.20090 -35.59881 973.94712
|
|
2270.0000 -37.95874 -35.78846 2.17029 2.15080 -35.93003 963.07972
|
|
2275.0000 -38.02830 -36.10466 1.92365 2.13619 -36.02661 915.10228
|
|
2280.0000 -37.81245 -35.94979 1.86266 2.10190 -36.25332 845.09866
|
|
2285.0000 -36.91009 -35.07171 1.83838 2.16587 -35.83040 933.28997
|
|
2290.0000 -38.34157 -35.07598 3.26559 2.22663 -35.42864 1059.32789
|
|
2295.0000 -37.00046 -35.06077 1.93968 2.31215 -34.86326 1080.77874
|
|
2300.0000 -37.62487 -35.19409 2.43078 2.17329 -35.78129 918.99951
|
|
2305.0000 -36.89914 -34.03176 2.86738 2.32621 -34.77028 1080.01374
|
|
2310.0000 -36.79651 -35.13415 1.66236 2.30499 -34.91055 1014.54826
|
|
2315.0000 -36.98246 -34.86977 2.11269 2.33789 -34.69310 1106.30471
|
|
2320.0000 -38.41419 -35.96617 2.44803 2.22403 -35.44582 982.26839
|
|
2325.0000 -37.18298 -34.41739 2.76559 2.30862 -34.88661 1110.42661
|
|
2330.0000 -36.92349 -35.16405 1.75944 2.27862 -35.08494 1048.98676
|
|
2335.0000 -37.97391 -35.37596 2.59795 2.21475 -35.50723 1038.30498
|
|
2340.0000 -37.66294 -35.30655 2.35639 2.26857 -35.15138 1056.60427
|
|
2345.0000 -37.34846 -35.44868 1.89978 2.26783 -35.15627 1096.39337
|
|
2350.0000 -38.05367 -35.67358 2.38008 2.15433 -35.90666 955.59221
|
|
2355.0000 -38.21856 -35.83689 2.38168 2.16806 -35.81588 1032.36898
|
|
2360.0000 -37.73940 -35.45973 2.27967 2.23372 -35.38177 967.91366
|
|
2365.0000 -37.28079 -35.27289 2.00790 2.22324 -35.45107 1046.67803
|
|
2370.0000 -37.06819 -35.14043 1.92776 2.24660 -35.29660 954.97992
|
|
2375.0000 -38.41307 -34.89951 3.51355 2.31343 -34.85477 1147.63307
|
|
2380.0000 -37.50593 -36.08969 1.41624 2.25158 -35.26372 1158.25630
|
|
2385.0000 -37.83644 -35.38255 2.45389 2.19163 -35.66004 1000.75854
|
|
2390.0000 -37.71053 -35.22588 2.48465 2.29553 -34.97315 1102.68246
|
|
2395.0000 -38.00542 -35.92217 2.08325 2.20381 -35.57953 977.37734
|
|
2400.0000 -37.74609 -36.26002 1.48607 2.18480 -35.70519 958.39926
|
|
2405.0000 -38.86976 -35.89962 2.97014 2.11401 -36.17326 868.98823
|
|
2410.0000 -38.02103 -36.13362 1.88740 2.22570 -35.43482 1022.14708
|
|
2415.0000 -37.35496 -35.46419 1.89077 2.18670 -35.69264 1035.25828
|
|
2420.0000 -37.55904 -35.77354 1.78550 2.18947 -35.67433 938.03835
|
|
2425.0000 -38.11233 -35.95234 2.15999 2.17098 -35.79662 893.58489
|
|
2430.0000 -37.77948 -35.97750 1.80197 2.08519 -36.36378 866.67102
|
|
2435.0000 -38.14693 -35.89205 2.25488 2.15318 -35.91426 901.28589
|
|
2440.0000 -38.27765 -36.44212 1.83553 2.13814 -36.01370 990.17836
|
|
2445.0000 -37.71879 -34.98352 2.73527 2.23574 -35.36841 1061.04326
|
|
2450.0000 -37.67342 -35.22020 2.45322 2.23995 -35.34061 1104.88549
|
|
2455.0000 -37.37724 -35.38514 1.99210 2.25836 -35.21889 1043.90247
|
|
2460.0000 -38.01780 -35.84307 2.17473 2.19002 -35.67072 896.34786
|
|
2465.0000 -38.56838 -36.53944 2.02893 2.13202 -36.05419 886.67362
|
|
2470.0000 -37.62964 -36.14472 1.48493 2.07714 -36.41703 835.86774
|
|
2475.0000 -36.84042 -34.57825 2.26218 2.25808 -35.22071 1011.85382
|
|
2480.0000 -37.77258 -35.79415 1.97843 2.30350 -34.92044 1199.39966
|
|
2485.0000 -38.07594 -35.31315 2.76279 2.20399 -35.57832 999.31818
|
|
2490.0000 -37.74990 -35.58669 2.16322 2.21505 -35.50524 1032.71645
|
|
2495.0000 -36.80966 -33.90589 2.90377 2.40503 -34.24918 1212.97411
|
|
2500.0000 -37.84097 -35.93129 1.90968 2.19167 -35.65978 957.72451
|
|
FREEZING PROCESS: loop number 11 T-loop= 998.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 998.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.61826 -1.57722 1.81603
|
|
force_rgl> df(natom) -8.06780 6.51074 0.96675
|
|
2505.0000 -36.65829 -33.86133 2.79696 2.29662 -34.96591 1115.74064
|
|
2510.0000 -37.04545 -34.60944 2.43601 2.40203 -34.26903 1177.51848
|
|
2515.0000 -37.78174 -35.37847 2.40327 2.27982 -35.07702 1027.32731
|
|
2520.0000 -37.11360 -34.83822 2.27538 2.29001 -35.00965 1027.18536
|
|
2525.0000 -37.26433 -35.49584 1.76849 2.23169 -35.39521 1038.68499
|
|
2530.0000 -37.29136 -35.93170 1.35966 2.20213 -35.59064 960.00293
|
|
2535.0000 -37.85616 -35.72506 2.13110 2.17002 -35.80292 936.24761
|
|
2540.0000 -37.23917 -35.73038 1.50879 2.17361 -35.77917 789.26965
|
|
2545.0000 -37.61744 -35.32043 2.29701 2.21387 -35.51301 973.44077
|
|
2550.0000 -37.74550 -34.40724 3.33826 2.22683 -35.42732 1076.54104
|
|
2555.0000 -36.93660 -34.61381 2.32280 2.33270 -34.72740 1069.75531
|
|
2560.0000 -36.04057 -33.31295 2.72762 2.40150 -34.27253 1230.66060
|
|
2565.0000 -36.89716 -34.26391 2.63325 2.46813 -33.83195 1290.45287
|
|
2570.0000 -38.18707 -35.67531 2.51176 2.23218 -35.39197 1020.52248
|
|
2575.0000 -37.48009 -35.55685 1.92324 2.19727 -35.62279 1071.93761
|
|
2580.0000 -37.59216 -35.12800 2.46416 2.24600 -35.30057 1031.90519
|
|
2585.0000 -37.78620 -35.88611 1.90009 2.26344 -35.18530 1014.73182
|
|
2590.0000 -37.58270 -35.90176 1.68093 2.18491 -35.70450 1014.43639
|
|
2595.0000 -37.71674 -35.55984 2.15690 2.14988 -35.93610 970.99018
|
|
2600.0000 -38.48352 -36.55630 1.92722 2.12359 -36.10994 970.58491
|
|
2605.0000 -37.51712 -35.76635 1.75076 2.09390 -36.30622 901.94559
|
|
2610.0000 -38.04345 -36.31930 1.72415 2.20319 -35.58366 966.14315
|
|
2615.0000 -37.93813 -36.18208 1.75605 2.12626 -36.09228 857.96616
|
|
2620.0000 -38.64053 -36.81763 1.82290 2.10046 -36.26281 825.30224
|
|
2625.0000 -38.62827 -36.74444 1.88382 2.05763 -36.54598 814.25816
|
|
2630.0000 -38.17926 -36.21353 1.96573 2.05884 -36.53799 864.48914
|
|
2635.0000 -38.07156 -36.14191 1.92965 2.11339 -36.17737 970.45066
|
|
2640.0000 -37.17379 -35.14950 2.02429 2.23393 -35.38039 937.00939
|
|
2645.0000 -37.36811 -35.41901 1.94910 2.20550 -35.56839 926.32247
|
|
2650.0000 -37.83217 -35.81461 2.01756 2.17666 -35.75902 943.73778
|
|
2655.0000 -37.91187 -35.39796 2.51391 2.17578 -35.76487 928.57981
|
|
2660.0000 -37.66448 -35.75254 1.91194 2.21503 -35.50538 901.55742
|
|
2665.0000 -38.60638 -36.52113 2.08525 2.15417 -35.90771 982.22860
|
|
2670.0000 -37.94959 -36.06134 1.88824 2.05424 -36.56845 812.13530
|
|
2675.0000 -38.27552 -36.28707 1.98845 2.10819 -36.21171 921.68218
|
|
2680.0000 -38.27975 -36.34611 1.93364 2.09110 -36.32469 841.54111
|
|
2685.0000 -37.65825 -35.48272 2.17553 2.19270 -35.65297 965.06780
|
|
2690.0000 -37.37524 -35.22567 2.14956 2.20508 -35.57114 867.61728
|
|
2695.0000 -37.73964 -36.11496 1.62468 2.20213 -35.59067 943.74599
|
|
2700.0000 -37.56831 -35.89399 1.67432 2.16559 -35.83222 878.20706
|
|
2705.0000 -37.06541 -34.93011 2.13530 2.24523 -35.30566 957.20843
|
|
2710.0000 -38.08948 -35.49523 2.59424 2.26533 -35.17282 950.06887
|
|
2715.0000 -37.65040 -35.80437 1.84603 2.22870 -35.41500 1012.63581
|
|
2720.0000 -37.51539 -34.87167 2.64372 2.29189 -34.99719 1074.49575
|
|
2725.0000 -37.70114 -34.74802 2.95312 2.30787 -34.89156 1052.31521
|
|
2730.0000 -37.73083 -34.44623 3.28460 2.29471 -34.97855 1076.99868
|
|
2735.0000 -38.22949 -35.80914 2.42035 2.22573 -35.43464 1011.60022
|
|
2740.0000 -37.92822 -35.91333 2.01490 2.20348 -35.58174 1014.85208
|
|
2745.0000 -38.11881 -36.44063 1.67819 2.11822 -36.14540 894.32271
|
|
2750.0000 -38.34620 -36.08461 2.26159 2.08033 -36.39593 903.13752
|
|
FREEZING PROCESS: loop number 12 T-loop= 973.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 973.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.13891 1.99235 0.54309
|
|
force_rgl> df(natom) 1.01907 2.32082 -1.12598
|
|
2755.0000 -37.68167 -35.81322 1.86845 2.07649 -36.42130 864.88605
|
|
2760.0000 -38.75635 -36.33208 2.42428 2.20051 -35.60132 982.42945
|
|
2765.0000 -38.71732 -35.22040 3.49692 2.11805 -36.14651 974.19342
|
|
2770.0000 -38.23129 -36.76536 1.46593 2.21289 -35.51953 1069.33029
|
|
2775.0000 -38.13559 -36.34075 1.79485 2.04716 -36.61522 833.20399
|
|
2780.0000 -38.02115 -36.02394 1.99722 2.16504 -35.83589 1017.97805
|
|
2785.0000 -37.28215 -35.59598 1.68618 2.17454 -35.77307 994.77426
|
|
2790.0000 -37.88281 -36.32381 1.55900 2.15002 -35.93518 952.34338
|
|
2795.0000 -38.82687 -36.77324 2.05363 2.06135 -36.52142 867.19074
|
|
2800.0000 -38.01703 -35.90750 2.10952 2.05074 -36.59154 820.27473
|
|
2805.0000 -38.70170 -35.86566 2.83604 2.19043 -35.66800 940.71998
|
|
2810.0000 -38.00917 -35.72773 2.28144 2.20529 -35.56975 974.50902
|
|
2815.0000 -38.62150 -36.23760 2.38390 2.16242 -35.85320 894.89281
|
|
2820.0000 -37.91874 -36.28587 1.63287 2.08820 -36.34389 811.44811
|
|
2825.0000 -37.57931 -36.22334 1.35597 2.10371 -36.24132 861.28912
|
|
2830.0000 -38.46000 -36.17513 2.28487 2.11119 -36.19187 963.11278
|
|
2835.0000 -38.32736 -35.48960 2.83776 2.10780 -36.21428 912.29077
|
|
2840.0000 -37.18230 -35.23878 1.94351 2.28633 -35.03397 1071.86784
|
|
2845.0000 -36.92133 -34.87537 2.04596 2.22349 -35.44945 980.58567
|
|
2850.0000 -37.03285 -35.42800 1.60484 2.27745 -35.09266 981.10071
|
|
2855.0000 -37.57580 -34.81708 2.75872 2.37080 -34.47550 1214.95129
|
|
2860.0000 -36.58536 -34.17028 2.41508 2.30208 -34.92980 1091.86279
|
|
2865.0000 -37.21375 -35.36331 1.85044 2.39769 -34.29773 1215.37292
|
|
2870.0000 -37.56359 -35.11873 2.44487 2.23894 -35.34727 1005.19535
|
|
2875.0000 -37.72050 -35.32315 2.39735 2.23950 -35.34358 1116.40602
|
|
2880.0000 -36.86924 -35.46402 1.40522 2.25811 -35.22054 1047.80690
|
|
2885.0000 -37.87621 -36.03090 1.84530 2.22753 -35.42272 909.64011
|
|
2890.0000 -37.97089 -35.15908 2.81181 2.20521 -35.57027 965.89167
|
|
2895.0000 -37.08733 -35.13936 1.94797 2.28383 -35.05046 1088.42664
|
|
2900.0000 -38.21103 -35.47510 2.73594 2.23136 -35.39737 1052.46998
|
|
2905.0000 -38.46720 -35.34995 3.11724 2.20970 -35.54062 1092.30852
|
|
2910.0000 -36.66662 -33.75025 2.91637 2.36907 -34.48690 1086.06353
|
|
2915.0000 -36.90715 -34.37520 2.53195 2.37228 -34.46568 1152.14463
|
|
2920.0000 -36.78514 -34.81895 1.96619 2.32524 -34.77673 1126.85553
|
|
2925.0000 -37.80396 -35.92320 1.88076 2.20089 -35.59885 968.06607
|
|
2930.0000 -38.20118 -36.01960 2.18158 2.05613 -36.55593 864.46837
|
|
2935.0000 -37.93986 -35.43842 2.50143 2.19855 -35.61432 973.25754
|
|
2940.0000 -37.20141 -35.57124 1.63017 2.21663 -35.49477 940.69467
|
|
2945.0000 -37.32732 -35.46253 1.86479 2.19023 -35.66933 901.90602
|
|
2950.0000 -37.73142 -35.73846 1.99296 2.22958 -35.40918 938.01638
|
|
2955.0000 -38.00399 -35.89578 2.10822 2.11493 -36.16716 865.69516
|
|
2960.0000 -37.77331 -35.69941 2.07390 2.16658 -35.82569 984.29895
|
|
2965.0000 -37.48852 -35.38947 2.09905 2.21086 -35.53296 1020.38832
|
|
2970.0000 -37.87309 -36.10402 1.76906 2.20435 -35.57593 1018.86427
|
|
2975.0000 -37.67866 -35.13485 2.54381 2.17501 -35.76998 957.62098
|
|
2980.0000 -38.21179 -35.73997 2.47182 2.17139 -35.79390 966.77192
|
|
2985.0000 -37.68434 -35.58509 2.09925 2.18997 -35.67104 880.32975
|
|
2990.0000 -37.61375 -35.79057 1.82318 2.25644 -35.23154 1070.25052
|
|
2995.0000 -38.02371 -35.11535 2.90837 2.27378 -35.11690 1145.95525
|
|
3000.0000 -38.00886 -35.45964 2.54922 2.27802 -35.08889 1103.63481
|
|
FREEZING PROCESS: loop number 13 T-loop= 948.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 948.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.73025 3.52062 0.99886
|
|
force_rgl> df(natom) 1.53684 -0.76202 -1.99725
|
|
3005.0000 -37.88095 -35.70532 2.17563 2.22484 -35.44048 1085.32007
|
|
3010.0000 -37.86631 -36.07607 1.79024 2.11338 -36.17743 875.26701
|
|
3015.0000 -37.89282 -35.64676 2.24606 2.19281 -35.65226 990.23206
|
|
3020.0000 -37.36195 -35.26837 2.09358 2.21395 -35.51251 1035.46933
|
|
3025.0000 -38.27669 -35.68730 2.58938 2.24031 -35.33820 1018.10728
|
|
3030.0000 -37.86324 -35.42224 2.44101 2.20219 -35.59025 995.82244
|
|
3035.0000 -37.78133 -36.49453 1.28680 2.19190 -35.65825 969.47717
|
|
3040.0000 -37.66470 -36.26799 1.39672 2.07807 -36.41084 817.17244
|
|
3045.0000 -37.92793 -36.31767 1.61027 2.10690 -36.22024 857.96406
|
|
3050.0000 -37.28596 -35.76844 1.51753 2.20455 -35.57465 976.18883
|
|
3055.0000 -37.93948 -35.41135 2.52813 2.18163 -35.72615 975.17915
|
|
3060.0000 -37.65288 -35.72344 1.92944 2.10730 -36.21759 917.36053
|
|
3065.0000 -37.76716 -35.40341 2.36376 2.26999 -35.14199 1043.43259
|
|
3070.0000 -38.14765 -36.19371 1.95394 2.19627 -35.62938 1001.25612
|
|
3075.0000 -37.75285 -35.79037 1.96249 2.15171 -35.92399 940.75046
|
|
3080.0000 -38.17441 -35.67596 2.49845 2.17087 -35.79734 932.42553
|
|
3085.0000 -38.37141 -36.04070 2.33070 2.15287 -35.91635 958.33295
|
|
3090.0000 -38.67941 -36.93023 1.74917 2.03792 -36.67631 843.93314
|
|
3095.0000 -38.94276 -36.29740 2.64536 2.05190 -36.58386 824.57613
|
|
3100.0000 -37.85645 -36.04737 1.80908 2.15348 -35.91228 956.91000
|
|
3105.0000 -38.42535 -35.87873 2.54662 2.12904 -36.07390 885.55127
|
|
3110.0000 -38.26820 -35.97058 2.29761 2.20047 -35.60162 941.96120
|
|
3115.0000 -37.66621 -35.51154 2.15468 2.14523 -35.96684 929.92800
|
|
3120.0000 -38.23108 -36.46199 1.76909 2.18935 -35.67517 1040.88221
|
|
3125.0000 -37.23078 -35.46196 1.76882 2.13478 -36.03596 867.31734
|
|
3130.0000 -37.10407 -35.43139 1.67268 2.19696 -35.62480 966.72748
|
|
3135.0000 -37.02758 -34.33144 2.69614 2.29869 -34.95224 1099.01410
|
|
3140.0000 -36.33702 -34.24756 2.08946 2.36537 -34.51137 1040.37399
|
|
3145.0000 -37.81262 -35.28835 2.52427 2.38645 -34.37203 1175.78061
|
|
3150.0000 -37.42728 -35.54773 1.87954 2.28043 -35.07298 1046.37389
|
|
3155.0000 -37.46365 -35.81536 1.64829 2.16613 -35.82863 925.74887
|
|
3160.0000 -37.83343 -35.08833 2.74510 2.22913 -35.41211 976.51899
|
|
3165.0000 -37.49910 -35.36134 2.13776 2.22820 -35.41829 1089.72575
|
|
3170.0000 -38.11074 -35.86651 2.24422 2.21105 -35.53168 955.75825
|
|
3175.0000 -38.16935 -35.84629 2.32306 2.11434 -36.17109 950.20720
|
|
3180.0000 -37.47109 -35.90865 1.56244 2.14138 -35.99228 832.90438
|
|
3185.0000 -37.90307 -35.80280 2.10026 2.19630 -35.62919 876.88751
|
|
3190.0000 -37.87245 -35.82205 2.05039 2.16447 -35.83965 916.37272
|
|
3195.0000 -37.52459 -34.64009 2.88450 2.26482 -35.17618 1046.14298
|
|
3200.0000 -37.65637 -35.82102 1.83535 2.28669 -35.03155 1084.71614
|
|
3205.0000 -37.96870 -35.50695 2.46175 2.16156 -35.85888 890.77698
|
|
3210.0000 -37.75992 -36.15935 1.60057 2.16910 -35.80899 892.57719
|
|
3215.0000 -37.43254 -34.92272 2.50982 2.20111 -35.59737 905.54806
|
|
3220.0000 -38.11857 -35.72688 2.39169 2.25355 -35.25070 1054.19560
|
|
3225.0000 -37.55381 -35.74327 1.81053 2.18790 -35.68473 933.02193
|
|
3230.0000 -37.74478 -35.87546 1.86932 2.19382 -35.64556 938.73039
|
|
3235.0000 -37.50627 -35.61520 1.89107 2.13315 -36.04670 902.92415
|
|
3240.0000 -38.21947 -35.53428 2.68518 2.18321 -35.71573 933.13607
|
|
3245.0000 -38.57847 -36.69604 1.88242 2.10891 -36.20694 849.44768
|
|
3250.0000 -38.08096 -35.43851 2.64244 2.20013 -35.60389 983.55227
|
|
FREEZING PROCESS: loop number 14 T-loop= 923.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 923.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.10120 3.85170 -1.92596
|
|
force_rgl> df(natom) -1.32527 -1.07352 -1.75050
|
|
3255.0000 -36.95695 -35.32612 1.63083 2.23728 -35.35826 1076.73792
|
|
3260.0000 -37.75304 -35.58464 2.16840 2.22584 -35.43391 964.70741
|
|
3265.0000 -37.93984 -36.26978 1.67006 2.11364 -36.17569 898.40079
|
|
3270.0000 -37.54556 -35.26216 2.28340 2.19198 -35.65773 923.97943
|
|
3275.0000 -37.42923 -35.61808 1.81115 2.20463 -35.57409 905.01643
|
|
3280.0000 -37.61091 -35.69875 1.91216 2.26914 -35.14758 1047.53065
|
|
3285.0000 -38.02503 -35.95526 2.06977 2.17925 -35.74189 949.30780
|
|
3290.0000 -38.40788 -36.39007 2.01781 2.17298 -35.78336 986.69518
|
|
3295.0000 -38.32595 -36.07441 2.25154 2.09810 -36.27847 838.07336
|
|
3300.0000 -38.45175 -36.21039 2.24136 2.14604 -35.96145 953.42772
|
|
3305.0000 -38.67664 -36.52559 2.15106 2.09328 -36.31031 832.37339
|
|
3310.0000 -38.66993 -36.34576 2.32417 2.09266 -36.31441 843.16251
|
|
3315.0000 -38.45534 -36.49393 1.96141 2.10386 -36.24034 947.52199
|
|
3320.0000 -37.49891 -35.39216 2.10675 2.20722 -35.55702 942.85312
|
|
3325.0000 -37.95955 -35.64142 2.31813 2.24362 -35.31634 1049.88305
|
|
3330.0000 -38.29044 -35.90482 2.38562 2.20230 -35.58951 992.06715
|
|
3335.0000 -36.88617 -35.51947 1.36670 2.19342 -35.64825 975.72357
|
|
3340.0000 -37.26709 -35.17065 2.09644 2.19588 -35.63194 1038.07489
|
|
3345.0000 -37.95365 -35.43931 2.51434 2.21943 -35.47628 969.29118
|
|
3350.0000 -37.98484 -36.42827 1.55657 2.17044 -35.80016 991.70970
|
|
3355.0000 -37.72085 -35.85835 1.86251 2.15282 -35.91663 994.80776
|
|
3360.0000 -38.12039 -35.78573 2.33466 2.17061 -35.79904 947.91623
|
|
3365.0000 -37.94857 -35.63631 2.31226 2.15433 -35.90670 888.41102
|
|
3370.0000 -38.14817 -35.75105 2.39712 2.22608 -35.43230 1082.47244
|
|
3375.0000 -38.02456 -36.48488 1.53968 2.17133 -35.79428 900.77791
|
|
3380.0000 -38.19640 -35.77243 2.42398 2.12897 -36.07433 818.65618
|
|
3385.0000 -38.15315 -35.63832 2.51483 2.20267 -35.58705 1056.57911
|
|
3390.0000 -38.18888 -36.08323 2.10565 2.11640 -36.15746 938.63631
|
|
3395.0000 -38.58841 -36.11597 2.47244 2.11602 -36.15999 888.94078
|
|
3400.0000 -38.27015 -36.04504 2.22511 2.10599 -36.22627 902.76682
|
|
3405.0000 -37.69299 -35.56723 2.12576 2.18600 -35.69727 1020.81444
|
|
3410.0000 -36.62412 -34.47367 2.15045 2.31428 -34.84916 1093.17211
|
|
3415.0000 -37.13260 -34.21723 2.91537 2.38083 -34.40918 1212.26812
|
|
3420.0000 -37.95676 -35.71979 2.23697 2.24472 -35.30906 1033.71584
|
|
3425.0000 -38.15587 -36.10237 2.05349 2.17725 -35.75517 945.60952
|
|
3430.0000 -37.97162 -36.42130 1.55032 2.10028 -36.26405 912.44298
|
|
3435.0000 -37.59274 -35.87449 1.71825 2.15423 -35.90734 884.06927
|
|
3440.0000 -37.69551 -35.76249 1.93302 2.20990 -35.53926 988.70072
|
|
3445.0000 -37.97007 -35.60763 2.36245 2.17157 -35.79267 967.14251
|
|
3450.0000 -38.46742 -36.70005 1.76737 2.10605 -36.22588 918.46406
|
|
3455.0000 -37.17581 -35.07606 2.09976 2.10629 -36.22427 902.47292
|
|
3460.0000 -38.05499 -36.10983 1.94515 2.20099 -35.59818 956.33616
|
|
3465.0000 -38.18616 -36.24146 1.94470 2.07930 -36.40275 885.76725
|
|
3470.0000 -38.40578 -36.67925 1.72653 2.11578 -36.16153 875.95844
|
|
3475.0000 -37.68419 -35.69558 1.98861 2.15194 -35.92247 909.67600
|
|
3480.0000 -36.72667 -34.91054 1.81612 2.18127 -35.72858 951.34313
|
|
3485.0000 -37.72845 -35.63253 2.09592 2.19767 -35.62012 952.61268
|
|
3490.0000 -37.94675 -35.08018 2.86656 2.28280 -35.05730 1095.13969
|
|
3495.0000 -37.57551 -35.54895 2.02655 2.22747 -35.42308 1018.18081
|
|
3500.0000 -38.17960 -36.11290 2.06670 2.27994 -35.07622 979.50732
|
|
FREEZING PROCESS: loop number 15 T-loop= 898.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 898.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.22987 0.98786 1.32236
|
|
force_rgl> df(natom) 2.25763 -1.88855 -1.20339
|
|
3505.0000 -38.13435 -37.01049 1.12386 2.10983 -36.20087 797.11461
|
|
3510.0000 -38.16529 -36.05763 2.10766 2.04239 -36.64679 812.67252
|
|
3515.0000 -37.43101 -35.87529 1.55572 2.14795 -35.94888 926.70778
|
|
3520.0000 -38.31856 -36.48734 1.83121 2.15196 -35.92235 878.37511
|
|
3525.0000 -37.77322 -36.03872 1.73449 2.16192 -35.85647 941.39742
|
|
3530.0000 -38.27519 -36.21532 2.05987 2.14590 -35.96242 912.55561
|
|
3535.0000 -37.27794 -35.01569 2.26226 2.18115 -35.72936 947.05392
|
|
3540.0000 -37.92494 -35.90803 2.01691 2.27185 -35.12966 1031.16859
|
|
3545.0000 -37.34665 -35.61999 1.72665 2.16682 -35.82412 869.86772
|
|
3550.0000 -38.18045 -35.85340 2.32705 2.16657 -35.82574 965.55395
|
|
3555.0000 -38.78254 -36.62147 2.16107 2.08934 -36.33634 880.53139
|
|
3560.0000 -37.66263 -35.71533 1.94730 2.06186 -36.51801 853.41105
|
|
3565.0000 -38.03863 -36.05205 1.98658 2.12719 -36.08612 906.22337
|
|
3570.0000 -37.07544 -35.41580 1.65964 2.19309 -35.65039 887.84456
|
|
3575.0000 -36.79158 -35.09375 1.69782 2.19794 -35.61837 934.39923
|
|
3580.0000 -37.46696 -34.65403 2.81293 2.28669 -35.03156 1073.02818
|
|
3585.0000 -37.78872 -35.99962 1.78909 2.24374 -35.31553 1029.23146
|
|
3590.0000 -37.92056 -35.69713 2.22343 2.19918 -35.61015 1003.53409
|
|
3595.0000 -38.44819 -35.69442 2.75377 2.21863 -35.48153 925.93597
|
|
3600.0000 -38.56570 -36.79329 1.77241 2.12323 -36.11226 856.88614
|
|
3605.0000 -38.03440 -36.93783 1.09657 2.02589 -36.75586 802.23429
|
|
3610.0000 -38.72364 -36.99708 1.72656 1.98471 -37.02809 789.65795
|
|
3615.0000 -38.41342 -35.18718 3.22623 2.10622 -36.22473 945.27888
|
|
3620.0000 -38.64896 -36.73549 1.91347 2.13764 -36.01701 942.81582
|
|
3625.0000 -37.85917 -35.85975 1.99942 2.12108 -36.12649 849.77047
|
|
3630.0000 -36.80848 -35.10011 1.70838 2.19971 -35.60662 990.01918
|
|
3635.0000 -37.48411 -35.96785 1.51626 2.18920 -35.67614 982.24063
|
|
3640.0000 -38.38511 -36.29385 2.09126 2.12128 -36.12517 955.53835
|
|
3645.0000 -38.15848 -36.15068 2.00780 2.18417 -35.70936 933.35360
|
|
3650.0000 -38.07517 -35.22652 2.84865 2.10564 -36.22861 928.94623
|
|
3655.0000 -37.82797 -36.05457 1.77340 2.13880 -36.00933 898.91598
|
|
3660.0000 -36.88912 -35.75145 1.13768 2.16506 -35.83573 926.19443
|
|
3665.0000 -36.35559 -34.63351 1.72209 2.25956 -35.21093 1102.89227
|
|
3670.0000 -37.47935 -35.89018 1.58917 2.30297 -34.92395 1099.71900
|
|
3675.0000 -38.32810 -36.12888 2.19922 2.14226 -35.98646 862.08804
|
|
3680.0000 -37.84943 -35.74970 2.09973 2.15329 -35.91357 888.50900
|
|
3685.0000 -37.24053 -35.43039 1.81014 2.23073 -35.40155 1077.96825
|
|
3690.0000 -37.85935 -36.16241 1.69694 2.14251 -35.98484 884.94211
|
|
3695.0000 -38.20422 -36.39201 1.81222 2.16692 -35.82345 964.37657
|
|
3700.0000 -38.51346 -36.27430 2.23915 2.12225 -36.11879 902.51258
|
|
3705.0000 -39.22395 -37.26769 1.95627 1.98338 -37.03693 794.19678
|
|
3710.0000 -38.63007 -36.40201 2.22807 2.01348 -36.83789 804.29811
|
|
3715.0000 -37.74796 -36.10862 1.63934 2.15080 -35.93003 909.55261
|
|
3720.0000 -38.37087 -35.64420 2.72667 2.17660 -35.75941 974.80997
|
|
3725.0000 -38.00566 -35.51092 2.49473 2.19191 -35.65821 988.91774
|
|
3730.0000 -38.93401 -36.27768 2.65632 2.13349 -36.04443 914.99509
|
|
3735.0000 -38.67983 -36.83796 1.84186 2.09770 -36.28107 899.19834
|
|
3740.0000 -38.20886 -36.33508 1.87378 2.05249 -36.58000 840.03929
|
|
3745.0000 -37.57915 -35.68593 1.89321 2.14388 -35.97578 888.96658
|
|
3750.0000 -38.56409 -36.28207 2.28202 2.13640 -36.02520 948.43251
|
|
FREEZING PROCESS: loop number 16 T-loop= 873.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 873.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.45800 0.92344 0.27176
|
|
force_rgl> df(natom) 1.53658 -0.68690 -0.63627
|
|
3755.0000 -38.37294 -36.43459 1.93836 2.05270 -36.57860 846.94791
|
|
3760.0000 -37.57187 -35.55424 2.01763 2.15206 -35.92169 871.99117
|
|
3765.0000 -37.51862 -35.26322 2.25540 2.14299 -35.98165 875.47163
|
|
3770.0000 -37.86500 -36.23500 1.63000 2.13493 -36.03494 916.91775
|
|
3775.0000 -38.41143 -36.87511 1.53632 1.99824 -36.93869 770.94270
|
|
3780.0000 -38.58016 -36.59576 1.98440 2.03069 -36.72410 804.47877
|
|
3785.0000 -37.94722 -35.98890 1.95832 2.15515 -35.90125 899.63689
|
|
3790.0000 -37.53180 -36.16240 1.36940 2.14672 -35.95701 915.33443
|
|
3795.0000 -37.13061 -35.78823 1.34237 2.10959 -36.20247 910.48235
|
|
3800.0000 -38.49905 -36.25343 2.24562 2.09427 -36.30373 854.27347
|
|
3805.0000 -38.97179 -36.72235 2.24945 2.09160 -36.32138 923.27113
|
|
3810.0000 -38.64821 -36.68781 1.96039 2.12268 -36.11596 913.32176
|
|
3815.0000 -37.73549 -35.20910 2.52639 2.18283 -35.71824 1012.72766
|
|
3820.0000 -36.50051 -34.67524 1.82527 2.31788 -34.82535 1066.27914
|
|
3825.0000 -37.48227 -35.19623 2.28604 2.24641 -35.29788 914.83712
|
|
3830.0000 -37.77404 -35.60901 2.16503 2.24217 -35.32593 1020.40172
|
|
3835.0000 -37.79397 -35.92141 1.87255 2.18568 -35.69938 948.20439
|
|
3840.0000 -37.37865 -35.77868 1.59998 2.12136 -36.12464 899.80919
|
|
3845.0000 -37.88338 -35.49861 2.38476 2.20286 -35.58580 999.03253
|
|
3850.0000 -38.04229 -35.81696 2.22533 2.10021 -36.26445 818.51394
|
|
3855.0000 -37.24180 -35.90270 1.33911 2.22048 -35.46933 1087.91400
|
|
3860.0000 -38.30732 -36.47268 1.83464 2.15326 -35.91372 965.80899
|
|
3865.0000 -38.84991 -36.61948 2.23044 2.04990 -36.59712 846.99811
|
|
3870.0000 -37.61562 -35.64398 1.97164 2.09365 -36.30788 834.38673
|
|
3875.0000 -38.13536 -35.95542 2.17995 2.21860 -35.48177 1008.38757
|
|
3880.0000 -38.41849 -37.03565 1.38284 2.07129 -36.45566 833.23766
|
|
3885.0000 -38.76068 -36.42821 2.33246 2.00969 -36.86299 770.47501
|
|
3890.0000 -38.39496 -36.46107 1.93390 2.08277 -36.37976 862.32638
|
|
3895.0000 -37.00641 -35.05713 1.94928 2.21595 -35.49929 1052.71926
|
|
3900.0000 -38.15351 -36.09532 2.05819 2.24021 -35.33889 1015.60954
|
|
3905.0000 -38.10611 -35.64599 2.46012 2.17724 -35.75523 1004.88781
|
|
3910.0000 -38.32412 -36.67881 1.64531 2.14231 -35.98612 953.23927
|
|
3915.0000 -37.70618 -35.74867 1.95751 2.15741 -35.88633 881.95180
|
|
3920.0000 -38.34084 -37.10837 1.23247 2.06827 -36.47565 800.94520
|
|
3925.0000 -37.76181 -36.41121 1.35060 2.02645 -36.75214 764.07589
|
|
3930.0000 -38.17947 -36.53343 1.64604 2.04313 -36.64188 751.81472
|
|
3935.0000 -37.81828 -35.68164 2.13664 2.13452 -36.03762 966.86508
|
|
3940.0000 -37.99702 -35.87880 2.11823 2.16329 -35.84745 984.20168
|
|
3945.0000 -38.72972 -35.73333 2.99640 2.16577 -35.83102 1018.24965
|
|
3950.0000 -37.49463 -34.86245 2.63218 2.22978 -35.40781 1070.81759
|
|
3955.0000 -37.78704 -35.94548 1.84156 2.25179 -35.26234 1039.10325
|
|
3960.0000 -38.23229 -35.87350 2.35879 2.13558 -36.03066 880.88881
|
|
3965.0000 -37.89650 -35.96910 1.92740 2.19842 -35.61515 890.47786
|
|
3970.0000 -38.15369 -36.20930 1.94438 2.13383 -36.04218 879.70875
|
|
3975.0000 -37.56478 -35.16176 2.40302 2.20481 -35.57291 993.84271
|
|
3980.0000 -37.83388 -35.93104 1.90284 2.23232 -35.39104 1089.33051
|
|
3985.0000 -37.76257 -35.27555 2.48702 2.20974 -35.54036 975.40584
|
|
3990.0000 -37.10298 -35.22382 1.87916 2.25068 -35.26963 1032.49837
|
|
3995.0000 -38.42509 -36.27707 2.14802 2.13860 -36.01066 895.84083
|
|
4000.0000 -38.61901 -36.80274 1.81626 2.06171 -36.51902 899.77747
|
|
FREEZING PROCESS: loop number 17 T-loop= 848.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 848.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.02252 3.55148 0.73535
|
|
force_rgl> df(natom) -0.03426 -1.08218 0.95759
|
|
4005.0000 -38.61263 -36.35650 2.25613 2.13007 -36.06708 931.02591
|
|
4010.0000 -38.81605 -36.79906 2.01699 2.00022 -36.92559 748.99395
|
|
4015.0000 -38.08458 -35.96991 2.11466 2.03521 -36.69424 866.05818
|
|
4020.0000 -38.63661 -37.24184 1.39477 2.03896 -36.66942 887.90191
|
|
4025.0000 -39.25962 -36.89264 2.36698 2.03380 -36.70353 825.02015
|
|
4030.0000 -38.52680 -36.96131 1.56550 2.00954 -36.86396 817.27785
|
|
4035.0000 -37.89327 -36.17512 1.71815 2.01599 -36.82128 739.54116
|
|
4040.0000 -38.41447 -36.47339 1.94108 2.11305 -36.17956 855.51815
|
|
4045.0000 -38.13978 -36.61320 1.52658 2.03372 -36.70406 847.42069
|
|
4050.0000 -38.23836 -36.68979 1.54857 2.04704 -36.61603 785.15403
|
|
4055.0000 -38.72009 -37.23907 1.48102 2.03830 -36.67380 831.51481
|
|
4060.0000 -37.77410 -35.45144 2.32267 2.05140 -36.58719 758.15074
|
|
4065.0000 -38.46200 -35.71509 2.74690 2.18572 -35.69911 927.78503
|
|
4070.0000 -37.66283 -35.69762 1.96521 2.19259 -35.65373 1004.47191
|
|
4075.0000 -38.85481 -37.08972 1.76508 2.10056 -36.26218 807.60670
|
|
4080.0000 -38.79430 -37.11375 1.68055 1.97178 -37.11359 730.85864
|
|
4085.0000 -37.66605 -36.52138 1.14467 2.04653 -36.61937 782.45665
|
|
4090.0000 -38.27329 -36.53493 1.73836 2.08472 -36.36690 872.56412
|
|
4095.0000 -39.09327 -36.96979 2.12348 1.98884 -37.00082 763.04004
|
|
4100.0000 -38.70799 -36.78698 1.92101 1.97820 -37.07117 736.24160
|
|
4105.0000 -37.59940 -35.54426 2.05514 2.12322 -36.11238 799.41248
|
|
4110.0000 -37.17506 -35.28181 1.89325 2.29678 -34.96488 1056.70805
|
|
4115.0000 -37.51860 -34.74747 2.77112 2.31642 -34.83499 1115.84920
|
|
4120.0000 -38.09154 -35.76535 2.32619 2.24289 -35.32117 1031.50307
|
|
4125.0000 -37.88354 -36.13249 1.75105 2.13529 -36.03255 900.53478
|
|
4130.0000 -38.65381 -37.03249 1.62132 2.08048 -36.39490 873.45806
|
|
4135.0000 -38.77340 -37.02743 1.74597 1.98723 -37.01142 784.23486
|
|
4140.0000 -38.81168 -36.61647 2.19520 2.03757 -36.67860 807.44684
|
|
4145.0000 -38.86467 -36.78521 2.07947 2.03307 -36.70837 817.94973
|
|
4150.0000 -37.78106 -35.99572 1.78535 2.04298 -36.64283 811.71084
|
|
4155.0000 -38.22622 -36.50224 1.72398 2.09237 -36.31630 899.48305
|
|
4160.0000 -38.67694 -36.57783 2.09910 2.06283 -36.51160 799.08089
|
|
4165.0000 -38.22783 -36.75568 1.47215 2.05025 -36.59479 840.66959
|
|
4170.0000 -38.21809 -35.81810 2.39999 2.13164 -36.05666 913.19983
|
|
4175.0000 -38.50401 -36.82092 1.68308 2.09613 -36.29145 837.47582
|
|
4180.0000 -38.36852 -37.23566 1.13286 1.97670 -37.08109 766.96343
|
|
4185.0000 -38.88233 -36.16491 2.71741 1.98280 -37.04075 743.03304
|
|
4190.0000 -38.81801 -35.93033 2.88768 2.13063 -36.06334 943.65640
|
|
4195.0000 -38.69188 -37.07880 1.61308 2.06801 -36.47738 906.02080
|
|
4200.0000 -38.47737 -37.27396 1.20341 2.00377 -36.90209 776.76465
|
|
4205.0000 -38.63710 -37.03707 1.60004 1.99148 -36.98335 766.50706
|
|
4210.0000 -38.01704 -35.64413 2.37291 2.14000 -36.00139 971.15457
|
|
4215.0000 -37.50901 -35.80958 1.69943 2.20362 -35.58082 1019.63806
|
|
4220.0000 -37.70776 -35.43914 2.26862 2.17944 -35.74068 870.05072
|
|
4225.0000 -37.74648 -35.79470 1.95178 2.18535 -35.70157 1005.50290
|
|
4230.0000 -36.14275 -35.01844 1.12431 2.22003 -35.47229 996.73752
|
|
4235.0000 -37.41701 -34.97494 2.44206 2.25268 -35.25644 961.39882
|
|
4240.0000 -37.26312 -35.49810 1.76502 2.31505 -34.84407 1106.97266
|
|
4245.0000 -37.72295 -36.08954 1.63341 2.22367 -35.44824 998.75830
|
|
4250.0000 -38.72813 -36.85581 1.87232 2.06580 -36.49198 818.40282
|
|
FREEZING PROCESS: loop number 18 T-loop= 823.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 823.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.25869 -2.73123 -0.56097
|
|
force_rgl> df(natom) -1.37118 1.55673 3.87186
|
|
4255.0000 -38.93740 -37.27054 1.66686 1.99210 -36.97924 774.25700
|
|
4260.0000 -38.51720 -37.13845 1.37875 1.90505 -37.55480 622.99559
|
|
4265.0000 -37.69015 -36.12539 1.56477 2.08561 -36.36098 819.31203
|
|
4270.0000 -38.53140 -36.83133 1.70007 2.02932 -36.73320 777.15780
|
|
4275.0000 -38.40561 -36.05247 2.35314 2.09329 -36.31021 906.81251
|
|
4280.0000 -37.64849 -35.67305 1.97544 2.17649 -35.76015 1005.49354
|
|
4285.0000 -37.87735 -36.05549 1.82186 2.16846 -35.81327 1034.08606
|
|
4290.0000 -38.17640 -35.89545 2.28095 2.13393 -36.04154 886.41309
|
|
4295.0000 -38.98343 -37.02746 1.95597 2.08059 -36.39421 859.09763
|
|
4300.0000 -38.71822 -36.68589 2.03233 1.99598 -36.95359 728.83116
|
|
4305.0000 -39.04328 -36.83725 2.20603 1.99667 -36.94901 739.44579
|
|
4310.0000 -38.75742 -36.95137 1.80605 1.99928 -36.93178 786.11493
|
|
4315.0000 -38.49958 -37.00383 1.49575 1.96123 -37.18334 757.10920
|
|
4320.0000 -39.09662 -36.36510 2.73151 2.03998 -36.66272 808.67058
|
|
4325.0000 -37.82025 -36.02630 1.79395 2.10179 -36.25405 847.65463
|
|
4330.0000 -38.55516 -35.65395 2.90121 2.17386 -35.77753 944.33231
|
|
4335.0000 -38.26229 -36.57497 1.68732 2.12175 -36.12207 906.33190
|
|
4340.0000 -38.16825 -35.60464 2.56361 2.09345 -36.30921 903.07230
|
|
4345.0000 -37.60525 -35.15532 2.44992 2.22219 -35.45803 978.99712
|
|
4350.0000 -37.75308 -35.84889 1.90419 2.29554 -34.97305 1102.20768
|
|
4355.0000 -38.46925 -36.41046 2.05879 2.13444 -36.03816 909.60564
|
|
4360.0000 -38.74552 -36.34847 2.39705 2.12318 -36.11263 922.37924
|
|
4365.0000 -38.25990 -36.32054 1.93936 2.09121 -36.32399 932.21950
|
|
4370.0000 -38.70135 -36.23493 2.46642 2.06620 -36.48936 948.09492
|
|
4375.0000 -38.82673 -36.97820 1.84852 2.09149 -36.32214 834.88238
|
|
4380.0000 -38.14731 -37.07299 1.07432 2.00887 -36.86837 723.44354
|
|
4385.0000 -38.88988 -37.38283 1.50705 2.00002 -36.92686 715.25071
|
|
4390.0000 -38.35662 -36.42325 1.93337 1.99123 -36.98501 750.55036
|
|
4395.0000 -38.15474 -36.44500 1.70974 2.10190 -36.25333 877.51526
|
|
4400.0000 -38.46632 -36.60060 1.86572 2.03770 -36.67778 795.71534
|
|
4405.0000 -38.34786 -36.60984 1.73802 2.09024 -36.33042 867.70995
|
|
4410.0000 -38.19496 -36.32337 1.87159 2.06752 -36.48064 835.19805
|
|
4415.0000 -37.74691 -35.73989 2.00702 2.09097 -36.32559 842.82119
|
|
4420.0000 -37.82822 -36.11992 1.70830 2.07319 -36.44310 756.13337
|
|
4425.0000 -38.16529 -35.81204 2.35325 2.14362 -35.97746 914.70714
|
|
4430.0000 -38.46429 -36.59813 1.86616 2.09868 -36.27459 890.37943
|
|
4435.0000 -38.87510 -37.13416 1.74094 2.05112 -36.58905 800.46793
|
|
4440.0000 -38.21813 -35.63262 2.58551 2.12621 -36.09262 880.05183
|
|
4445.0000 -37.47276 -35.21808 2.25468 2.23945 -35.34390 1024.93531
|
|
4450.0000 -39.01772 -36.84083 2.17689 2.17927 -35.74177 995.33162
|
|
4455.0000 -37.66479 -35.67040 1.99439 2.12313 -36.11295 865.43932
|
|
4460.0000 -37.94683 -35.53233 2.41450 2.18523 -35.70240 939.90432
|
|
4465.0000 -38.84756 -36.40636 2.44120 2.15946 -35.87273 962.40830
|
|
4470.0000 -38.43612 -36.80041 1.63571 2.05710 -36.54948 884.44879
|
|
4475.0000 -38.10128 -36.75718 1.34410 2.08200 -36.38490 846.99803
|
|
4480.0000 -38.66814 -36.68661 1.98153 2.01087 -36.85515 782.77937
|
|
4485.0000 -38.24529 -36.37951 1.86579 2.03795 -36.67611 796.86018
|
|
4490.0000 -39.12106 -37.74042 1.38064 1.98917 -36.99860 696.27890
|
|
4495.0000 -38.89420 -37.54213 1.35207 1.89558 -37.61741 661.76427
|
|
4500.0000 -38.14284 -35.55843 2.58441 2.04133 -36.65375 829.48762
|
|
FREEZING PROCESS: loop number 19 T-loop= 798.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 798.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.26077 -2.38417 1.21120
|
|
force_rgl> df(natom) 0.67369 1.93348 -6.72777
|
|
4505.0000 -38.48144 -37.09529 1.38615 2.04545 -36.62653 832.62330
|
|
4510.0000 -38.85106 -36.92292 1.92814 1.97240 -37.10949 772.94316
|
|
4515.0000 -39.08701 -37.58931 1.49769 1.97333 -37.10336 770.61497
|
|
4520.0000 -39.09840 -37.61948 1.47892 1.92877 -37.39797 709.62795
|
|
4525.0000 -38.56211 -36.91511 1.64700 1.99115 -36.98553 793.44526
|
|
4530.0000 -38.82721 -37.03813 1.78908 2.02886 -36.73625 855.95070
|
|
4535.0000 -38.87974 -37.43684 1.44291 1.98776 -37.00796 750.74275
|
|
4540.0000 -38.39870 -37.04845 1.35024 1.93278 -37.37144 723.02903
|
|
4545.0000 -38.35871 -36.97756 1.38115 1.94829 -37.26893 749.41666
|
|
4550.0000 -38.02940 -35.85492 2.17448 2.05297 -36.57680 860.06893
|
|
4555.0000 -38.49523 -36.76114 1.73410 2.06748 -36.48090 815.91675
|
|
4560.0000 -38.29514 -36.64449 1.65066 2.05746 -36.54714 839.61538
|
|
4565.0000 -39.62748 -38.14557 1.48191 1.95490 -37.22523 695.67845
|
|
4570.0000 -38.19344 -36.15476 2.03868 2.08386 -36.37261 929.30334
|
|
4575.0000 -38.42680 -36.56480 1.86200 2.08648 -36.35528 874.32629
|
|
4580.0000 -38.08767 -36.35551 1.73216 2.02451 -36.76498 767.93355
|
|
4585.0000 -38.65700 -36.35619 2.30080 2.08536 -36.36265 865.45211
|
|
4590.0000 -38.73916 -36.85145 1.88771 2.03677 -36.68389 831.13428
|
|
4595.0000 -38.18699 -36.20455 1.98245 2.07979 -36.39947 817.42233
|
|
4600.0000 -38.37285 -36.72024 1.65262 2.05063 -36.59227 785.96533
|
|
4605.0000 -39.01148 -36.83167 2.17982 2.04348 -36.63953 834.54953
|
|
4610.0000 -38.78905 -37.49650 1.29255 1.92414 -37.42854 709.32322
|
|
4615.0000 -38.19160 -36.72531 1.46629 1.92900 -37.39644 677.97839
|
|
4620.0000 -38.33924 -37.29715 1.04209 1.99217 -36.97881 774.87453
|
|
4625.0000 -39.05621 -37.63489 1.42132 1.96461 -37.16102 721.35084
|
|
4630.0000 -39.04423 -37.38029 1.66394 1.92083 -37.45047 691.58505
|
|
4635.0000 -38.21125 -36.65721 1.55405 2.00782 -36.87530 792.26909
|
|
4640.0000 -37.50787 -35.65195 1.85592 2.07490 -36.43179 825.01389
|
|
4645.0000 -38.76428 -37.18018 1.58410 2.06768 -36.47955 806.13094
|
|
4650.0000 -38.56175 -37.22403 1.33772 1.94672 -37.27925 709.66572
|
|
4655.0000 -38.56563 -36.86150 1.70413 1.98978 -36.99458 793.06992
|
|
4660.0000 -38.66836 -36.90566 1.76270 1.99636 -36.95109 780.56430
|
|
4665.0000 -38.82098 -36.69367 2.12731 1.97971 -37.06114 742.43315
|
|
4670.0000 -38.55722 -37.33992 1.21730 1.99120 -36.98518 732.67762
|
|
4675.0000 -39.20108 -37.32015 1.88093 1.97572 -37.08756 747.92159
|
|
4680.0000 -39.24805 -37.60597 1.64208 1.88451 -37.69057 631.68235
|
|
4685.0000 -38.33622 -36.77593 1.56029 1.98594 -37.02001 775.88048
|
|
4690.0000 -38.61059 -36.20889 2.40170 2.09170 -36.32078 840.25468
|
|
4695.0000 -37.99840 -36.30995 1.68845 2.11496 -36.16696 956.73023
|
|
4700.0000 -38.97861 -36.76183 2.21678 2.07968 -36.40020 853.00860
|
|
4705.0000 -39.06511 -37.16611 1.89900 1.95860 -37.20076 732.79312
|
|
4710.0000 -37.94414 -36.20439 1.73975 1.99413 -36.96580 766.57360
|
|
4715.0000 -38.98327 -36.53300 2.45027 2.06477 -36.49879 835.66600
|
|
4720.0000 -38.73625 -36.94938 1.78688 2.04813 -36.60878 793.63735
|
|
4725.0000 -38.92253 -36.86903 2.05350 2.00507 -36.89351 803.30120
|
|
4730.0000 -38.68219 -37.32010 1.36209 2.03078 -36.72355 771.88291
|
|
4735.0000 -39.07327 -37.69706 1.37621 1.89905 -37.59443 635.11745
|
|
4740.0000 -38.98043 -36.87470 2.10573 1.98785 -37.00737 755.64327
|
|
4745.0000 -38.58780 -37.05470 1.53311 1.95561 -37.22050 673.85469
|
|
4750.0000 -38.15270 -36.14021 2.01249 2.03905 -36.66883 814.42939
|
|
FREEZING PROCESS: loop number 20 T-loop= 773.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 773.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.52895 -2.06273 -3.68497
|
|
force_rgl> df(natom) 0.03819 -0.43387 -0.60061
|
|
4755.0000 -38.87473 -36.66432 2.21041 2.11031 -36.19769 915.02905
|
|
4760.0000 -38.75022 -36.86312 1.88711 2.02128 -36.78631 833.80660
|
|
4765.0000 -38.83915 -36.40223 2.43692 2.06222 -36.51566 898.03645
|
|
4770.0000 -39.08162 -37.85500 1.22662 1.96182 -37.17944 763.90878
|
|
4775.0000 -39.00486 -37.17215 1.83271 1.89695 -37.60832 661.35252
|
|
4780.0000 -38.87485 -37.77480 1.10005 1.87623 -37.74532 603.68253
|
|
4785.0000 -38.75034 -36.80067 1.94967 1.91216 -37.50777 642.92531
|
|
4790.0000 -38.05637 -36.78619 1.27018 2.02064 -36.79057 735.85803
|
|
4795.0000 -38.16729 -36.40549 1.76180 2.02717 -36.74741 810.42906
|
|
4800.0000 -38.72407 -37.07441 1.64966 2.01859 -36.80411 820.94945
|
|
4805.0000 -38.26062 -36.74887 1.51175 2.03812 -36.67498 773.02921
|
|
4810.0000 -38.52769 -36.67815 1.84954 2.02496 -36.76202 755.72084
|
|
4815.0000 -38.47264 -37.07953 1.39311 2.04959 -36.59913 846.55169
|
|
4820.0000 -38.57377 -37.46521 1.10856 1.99878 -36.93509 752.86869
|
|
4825.0000 -38.71921 -37.03238 1.68683 1.99805 -36.93990 757.10475
|
|
4830.0000 -38.87108 -37.40163 1.46945 1.96410 -37.16434 713.90182
|
|
4835.0000 -39.23541 -37.48484 1.75057 1.93672 -37.34539 704.56552
|
|
4840.0000 -39.09765 -37.97609 1.12155 1.88764 -37.66988 637.59240
|
|
4845.0000 -39.42159 -37.96324 1.45835 1.83270 -38.03314 601.66205
|
|
4850.0000 -38.66135 -37.32985 1.33150 1.92557 -37.41914 690.78046
|
|
4855.0000 -38.49936 -36.75195 1.74740 2.00105 -36.92009 774.02409
|
|
4860.0000 -38.72762 -37.04059 1.68702 2.02220 -36.78026 788.08409
|
|
4865.0000 -38.93619 -37.89803 1.03816 1.91694 -37.47615 621.56990
|
|
4870.0000 -38.56177 -37.24524 1.31653 1.89186 -37.64202 613.54819
|
|
4875.0000 -38.44427 -36.70318 1.74109 1.99766 -36.94250 744.99894
|
|
4880.0000 -38.15782 -36.68152 1.47630 1.97711 -37.07833 728.99150
|
|
4885.0000 -38.00616 -35.71284 2.29332 2.11398 -36.17346 832.08187
|
|
4890.0000 -38.28005 -36.45305 1.82700 2.13639 -36.02528 923.12668
|
|
4895.0000 -38.22181 -36.43184 1.78997 2.06303 -36.51028 866.14720
|
|
4900.0000 -38.59587 -37.40318 1.19269 1.97505 -37.09197 744.24707
|
|
4905.0000 -38.29622 -36.24520 2.05102 1.99224 -36.97835 757.13933
|
|
4910.0000 -38.74264 -36.99115 1.75149 2.07479 -36.43254 856.33074
|
|
4915.0000 -38.63493 -37.04586 1.58906 2.01698 -36.81475 790.36467
|
|
4920.0000 -39.28004 -37.61322 1.66682 1.91443 -37.49277 669.14099
|
|
4925.0000 -38.50299 -37.32828 1.17471 1.87171 -37.77521 607.79246
|
|
4930.0000 -38.65771 -36.86484 1.79287 1.96429 -37.16313 750.56412
|
|
4935.0000 -39.35321 -37.91410 1.43910 1.94747 -37.27430 753.83345
|
|
4940.0000 -38.53965 -36.90318 1.63647 1.94304 -37.30363 722.84984
|
|
4945.0000 -38.73930 -36.61525 2.12405 1.97491 -37.09293 750.34110
|
|
4950.0000 -37.83405 -35.99831 1.83574 2.07392 -36.43829 847.67469
|
|
4955.0000 -37.89118 -35.96978 1.92140 2.09006 -36.33159 874.57053
|
|
4960.0000 -38.33652 -35.95890 2.37762 2.12604 -36.09370 902.46486
|
|
4965.0000 -38.25104 -36.40785 1.84319 2.07671 -36.41987 880.49938
|
|
4970.0000 -38.39869 -36.98214 1.41655 1.96945 -37.12901 724.64297
|
|
4975.0000 -38.27246 -36.56828 1.70418 2.04241 -36.64662 789.05246
|
|
4980.0000 -39.26652 -37.51896 1.74756 1.94393 -37.29774 713.47783
|
|
4985.0000 -38.65481 -36.98511 1.66971 1.99258 -36.97607 755.83475
|
|
4990.0000 -38.86204 -37.01355 1.84849 1.96113 -37.18400 724.54384
|
|
4995.0000 -38.83360 -37.14329 1.69031 1.95331 -37.23572 723.59870
|
|
5000.0000 -38.21919 -36.89469 1.32450 1.97350 -37.10226 679.15964
|
|
FREEZING PROCESS: loop number 21 T-loop= 748.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 748.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.72742 -2.16443 -1.02013
|
|
force_rgl> df(natom) -1.32571 2.82091 -6.90105
|
|
5005.0000 -38.98070 -37.12273 1.85797 1.94803 -37.27062 683.41295
|
|
5010.0000 -38.14619 -36.75860 1.38759 2.01944 -36.79848 786.64616
|
|
5015.0000 -38.24763 -37.14777 1.09986 2.03205 -36.71510 803.69822
|
|
5020.0000 -37.75286 -36.10445 1.64841 2.00674 -36.88247 771.60859
|
|
5025.0000 -38.47397 -37.37932 1.09465 2.02659 -36.75120 756.43700
|
|
5030.0000 -38.35743 -36.75174 1.60569 1.96935 -37.12966 697.23251
|
|
5035.0000 -39.14689 -37.29317 1.85372 1.98020 -37.05794 744.76554
|
|
5040.0000 -39.49915 -37.93680 1.56235 1.90286 -37.56925 658.94424
|
|
5045.0000 -39.21419 -37.95496 1.25923 1.86318 -37.83160 601.67278
|
|
5050.0000 -38.84880 -37.53792 1.31088 1.87351 -37.76334 618.97845
|
|
5055.0000 -38.62869 -37.38523 1.24346 1.92497 -37.42307 694.24574
|
|
5060.0000 -38.73322 -37.55091 1.18231 1.87775 -37.73525 618.71963
|
|
5065.0000 -39.35649 -37.84724 1.50925 1.90251 -37.57160 608.76640
|
|
5070.0000 -38.40671 -37.09366 1.31305 1.95417 -37.23002 699.34365
|
|
5075.0000 -38.86121 -37.15628 1.70493 1.97561 -37.08828 739.64843
|
|
5080.0000 -38.96112 -37.95738 1.00374 1.94069 -37.31917 711.77335
|
|
5085.0000 -39.03511 -37.40353 1.63158 1.93188 -37.37738 697.30896
|
|
5090.0000 -38.92975 -37.22442 1.70533 1.87695 -37.74059 646.40464
|
|
5095.0000 -39.01192 -36.82870 2.18322 1.93895 -37.33066 678.97343
|
|
5100.0000 -38.67141 -37.06207 1.60933 1.98701 -37.01290 760.67033
|
|
5105.0000 -38.68208 -37.59480 1.08728 1.95262 -37.24030 729.85698
|
|
5110.0000 -38.91361 -37.34862 1.56499 1.91194 -37.50922 652.68451
|
|
5115.0000 -38.41306 -36.64355 1.76951 1.97774 -37.07416 775.35428
|
|
5120.0000 -38.54973 -37.34050 1.20923 1.93614 -37.34925 705.99663
|
|
5125.0000 -38.49523 -36.83132 1.66391 1.96646 -37.14880 687.32599
|
|
5130.0000 -38.67701 -37.32293 1.35408 1.99400 -36.96666 772.77192
|
|
5135.0000 -39.00663 -37.52998 1.47665 1.98479 -37.02757 727.72582
|
|
5140.0000 -38.74570 -37.29421 1.45150 1.91274 -37.50395 680.76316
|
|
5145.0000 -38.73024 -37.22083 1.50940 1.95622 -37.21647 730.13163
|
|
5150.0000 -38.81016 -37.48467 1.32549 1.95313 -37.23690 744.14331
|
|
5155.0000 -39.12190 -37.70777 1.41413 1.85766 -37.86808 608.07288
|
|
5160.0000 -39.35114 -37.40752 1.94361 1.93948 -37.32718 686.26721
|
|
5165.0000 -38.24444 -36.65389 1.59055 1.99549 -36.95684 716.51982
|
|
5170.0000 -38.16874 -36.94190 1.22684 1.98408 -37.03226 783.57017
|
|
5175.0000 -38.55718 -35.82190 2.73528 2.04313 -36.64188 903.83167
|
|
5180.0000 -38.63276 -36.95738 1.67538 1.98995 -36.99350 761.49065
|
|
5185.0000 -38.43181 -37.32751 1.10430 1.94559 -37.28674 657.14600
|
|
5190.0000 -38.47896 -36.31015 2.16882 1.96065 -37.18720 722.81723
|
|
5195.0000 -38.93936 -37.17125 1.76811 1.99624 -36.95191 800.20484
|
|
5200.0000 -38.80319 -37.58832 1.21488 1.89191 -37.64165 644.10048
|
|
5205.0000 -39.22979 -37.50541 1.72438 1.90543 -37.55227 623.17066
|
|
5210.0000 -38.22292 -36.37515 1.84777 1.96867 -37.13419 730.72953
|
|
5215.0000 -38.43672 -36.77360 1.66312 1.99590 -36.95410 779.58842
|
|
5220.0000 -38.37171 -37.12101 1.25070 2.01208 -36.84716 783.60936
|
|
5225.0000 -38.52695 -36.25570 2.27124 2.00000 -36.92704 770.94860
|
|
5230.0000 -38.06374 -36.67247 1.39127 2.08809 -36.34464 805.84144
|
|
5235.0000 -38.67187 -36.98679 1.68508 2.02956 -36.73160 772.68945
|
|
5240.0000 -39.05643 -37.69651 1.35993 1.98838 -37.00381 718.93234
|
|
5245.0000 -38.33181 -36.06691 2.26490 2.03515 -36.69461 788.73099
|
|
5250.0000 -37.77373 -35.66594 2.10779 2.16928 -35.80785 912.69839
|
|
FREEZING PROCESS: loop number 22 T-loop= 723.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 723.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.73952 2.97227 2.49830
|
|
force_rgl> df(natom) -1.33920 1.19961 7.30806
|
|
5255.0000 -38.22823 -36.74077 1.48746 2.06613 -36.48980 784.83289
|
|
5260.0000 -38.32818 -37.04446 1.28372 2.02935 -36.73301 811.82185
|
|
5265.0000 -39.24848 -37.87427 1.37422 1.89544 -37.61830 674.20233
|
|
5270.0000 -38.73704 -37.32792 1.40912 1.96025 -37.18981 719.67608
|
|
5275.0000 -39.32441 -38.43231 0.89210 1.89113 -37.64679 641.99363
|
|
5280.0000 -37.73003 -35.91163 1.81840 1.93143 -37.38037 695.01820
|
|
5285.0000 -38.90728 -37.45740 1.44988 1.98836 -37.00401 743.84396
|
|
5290.0000 -38.72520 -37.20107 1.52412 1.94207 -37.31005 649.83619
|
|
5295.0000 -39.00832 -37.36266 1.64566 1.94597 -37.28424 691.65390
|
|
5300.0000 -38.73670 -37.35045 1.38625 1.93588 -37.35092 682.27420
|
|
5305.0000 -38.48421 -36.61921 1.86500 2.01661 -36.81718 807.69470
|
|
5310.0000 -38.33804 -36.81452 1.52353 2.03448 -36.69905 816.69541
|
|
5315.0000 -39.47108 -37.45238 2.01870 1.93408 -37.36287 718.42711
|
|
5320.0000 -39.05271 -37.91949 1.13322 1.84967 -37.92090 594.05025
|
|
5325.0000 -38.83252 -37.46878 1.36374 1.91116 -37.51438 642.18333
|
|
5330.0000 -39.58807 -37.54515 2.04291 1.94189 -37.31124 741.77020
|
|
5335.0000 -38.18096 -36.95611 1.22485 1.95114 -37.25005 660.14814
|
|
5340.0000 -39.35338 -37.44756 1.90582 1.96549 -37.15520 665.47278
|
|
5345.0000 -39.23200 -38.12326 1.10874 1.91612 -37.48159 655.69632
|
|
5350.0000 -39.43829 -38.03654 1.40175 1.82110 -38.10982 560.00904
|
|
5355.0000 -39.48029 -37.70231 1.77798 1.84179 -37.97301 576.55690
|
|
5360.0000 -38.63366 -36.99572 1.63793 1.95859 -37.20084 706.54560
|
|
5365.0000 -39.05479 -37.33673 1.71807 2.00078 -36.92188 773.03452
|
|
5370.0000 -39.31724 -37.56843 1.74881 1.90266 -37.57059 686.76564
|
|
5375.0000 -38.60788 -37.41819 1.18969 1.88137 -37.71136 610.60594
|
|
5380.0000 -38.98671 -37.85213 1.13459 1.88527 -37.68556 653.03517
|
|
5385.0000 -38.78414 -37.40138 1.38276 1.92381 -37.43074 689.66170
|
|
5390.0000 -39.46681 -38.13088 1.33593 1.85851 -37.86251 617.62268
|
|
5395.0000 -38.29225 -36.55628 1.73598 1.92691 -37.41025 714.78513
|
|
5400.0000 -38.92761 -37.19245 1.73516 1.99938 -36.93110 770.86833
|
|
5405.0000 -38.87241 -37.13965 1.73277 1.98856 -37.00264 772.95543
|
|
5410.0000 -38.15513 -35.96242 2.19272 1.98327 -37.03762 763.05732
|
|
5415.0000 -38.36874 -37.22563 1.14311 2.07846 -36.40830 873.10832
|
|
5420.0000 -39.21000 -37.46507 1.74493 1.94548 -37.28750 705.65888
|
|
5425.0000 -38.80888 -37.77716 1.03172 1.90741 -37.53921 654.69886
|
|
5430.0000 -38.95704 -37.77994 1.17710 1.91739 -37.47321 628.65533
|
|
5435.0000 -38.81442 -37.18905 1.62538 1.90260 -37.57096 636.49383
|
|
5440.0000 -39.26051 -37.43450 1.82601 1.92090 -37.45000 692.73273
|
|
5445.0000 -39.24391 -37.40130 1.84261 1.91255 -37.50519 708.61186
|
|
5450.0000 -38.57840 -37.38890 1.18950 1.92841 -37.40031 697.46160
|
|
5455.0000 -38.68656 -37.52290 1.16366 1.93413 -37.36252 711.25830
|
|
5460.0000 -39.24804 -37.60945 1.63860 1.91789 -37.46988 672.07622
|
|
5465.0000 -38.90050 -37.86606 1.03444 1.85420 -37.89095 619.03304
|
|
5470.0000 -38.77646 -37.40096 1.37549 1.94228 -37.30863 708.38896
|
|
5475.0000 -38.63198 -36.99661 1.63536 1.97467 -37.09446 646.93841
|
|
5480.0000 -39.19587 -37.63690 1.55898 1.92615 -37.41531 663.09735
|
|
5485.0000 -39.20717 -37.15114 2.05602 1.94479 -37.29206 704.57672
|
|
5490.0000 -38.79639 -37.62319 1.17320 1.97416 -37.09785 703.23758
|
|
5495.0000 -39.20548 -37.66808 1.53740 1.89770 -37.60335 629.27051
|
|
5500.0000 -38.52938 -37.06556 1.46382 1.97773 -37.07424 737.37679
|
|
FREEZING PROCESS: loop number 23 T-loop= 698.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 698.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.50790 1.42726 -1.24747
|
|
force_rgl> df(natom) 0.22904 -0.45948 -2.11093
|
|
5505.0000 -39.14495 -37.64421 1.50075 1.91877 -37.46405 680.73068
|
|
5510.0000 -39.03232 -37.62671 1.40561 1.90654 -37.54491 620.57240
|
|
5515.0000 -38.91232 -37.44663 1.46570 1.88405 -37.69365 570.41312
|
|
5520.0000 -39.21676 -36.71502 2.50173 2.01377 -36.83599 772.92135
|
|
5525.0000 -38.68219 -37.29969 1.38250 1.96378 -37.16651 746.39151
|
|
5530.0000 -38.36764 -36.76225 1.60539 2.02008 -36.79424 752.67670
|
|
5535.0000 -37.84334 -35.87339 1.96995 2.05676 -36.55174 798.22137
|
|
5540.0000 -38.73283 -37.47834 1.25449 2.03558 -36.69178 781.60215
|
|
5545.0000 -38.79932 -37.34670 1.45261 1.90624 -37.54690 657.55967
|
|
5550.0000 -38.74841 -37.50934 1.23906 1.90998 -37.52222 640.12242
|
|
5555.0000 -38.91077 -37.30754 1.60323 1.91186 -37.50974 633.80406
|
|
5560.0000 -38.62930 -37.18463 1.44466 1.94769 -37.27284 692.71748
|
|
5565.0000 -39.36275 -37.57759 1.78516 1.86136 -37.84364 575.20556
|
|
5570.0000 -39.55924 -38.43585 1.12338 1.88140 -37.71117 639.66852
|
|
5575.0000 -39.22782 -37.74321 1.48461 1.79746 -38.26612 537.53048
|
|
5580.0000 -38.79803 -37.40508 1.39295 1.89844 -37.59849 667.06402
|
|
5585.0000 -39.05720 -37.36513 1.69207 1.94349 -37.30066 725.63560
|
|
5590.0000 -38.93463 -37.51503 1.41960 1.92717 -37.40851 629.81664
|
|
5595.0000 -38.14620 -36.88439 1.26180 2.01650 -36.81794 759.16210
|
|
5600.0000 -38.23038 -37.10861 1.12177 1.98803 -37.00618 738.34253
|
|
5605.0000 -39.11733 -37.27029 1.84704 1.90290 -37.56901 679.01429
|
|
5610.0000 -38.88153 -37.54021 1.34132 1.93660 -37.34621 718.09842
|
|
5615.0000 -38.98876 -37.93309 1.05566 1.82976 -38.05257 546.49919
|
|
5620.0000 -39.42810 -37.09931 2.32879 1.88070 -37.71576 622.14717
|
|
5625.0000 -38.89651 -37.39886 1.49766 1.95692 -37.21186 747.03227
|
|
5630.0000 -38.49011 -37.09479 1.39532 1.96117 -37.18372 705.00309
|
|
5635.0000 -38.18250 -36.12212 2.06038 2.00921 -36.86612 756.36243
|
|
5640.0000 -37.92707 -36.67426 1.25282 2.08772 -36.34709 783.14186
|
|
5645.0000 -38.47797 -36.90750 1.57046 2.01940 -36.79875 760.65848
|
|
5650.0000 -38.83841 -36.92612 1.91229 2.03225 -36.71382 846.84252
|
|
5655.0000 -38.94082 -37.40723 1.53359 1.92757 -37.40588 707.15957
|
|
5660.0000 -39.69783 -38.50113 1.19670 1.83738 -38.00216 563.81106
|
|
5665.0000 -39.40899 -37.97932 1.42967 1.80552 -38.21283 511.29117
|
|
5670.0000 -38.41949 -36.96068 1.45881 1.90204 -37.57470 636.19266
|
|
5675.0000 -37.98619 -36.07016 1.91604 2.02755 -36.74491 752.70998
|
|
5680.0000 -38.02418 -36.65348 1.37070 2.12263 -36.11629 882.20364
|
|
5685.0000 -38.49920 -36.99688 1.50232 1.99323 -36.97177 765.67478
|
|
5690.0000 -38.89397 -37.53457 1.35939 1.94700 -37.27740 700.15742
|
|
5695.0000 -38.53352 -36.83557 1.69795 2.00086 -36.92131 757.53185
|
|
5700.0000 -39.13789 -37.03845 2.09944 2.03080 -36.72339 813.71222
|
|
5705.0000 -38.87570 -37.79164 1.08406 1.94611 -37.28335 677.84303
|
|
5710.0000 -39.09765 -37.72277 1.37487 1.87199 -37.77333 580.86671
|
|
5715.0000 -39.39211 -37.63937 1.75274 1.87209 -37.77272 652.15293
|
|
5720.0000 -39.40500 -37.96703 1.43797 1.83483 -38.01906 559.34797
|
|
5725.0000 -38.67115 -37.13098 1.54017 1.92495 -37.42321 646.16753
|
|
5730.0000 -39.00726 -37.68563 1.32162 1.95640 -37.21528 674.97288
|
|
5735.0000 -38.48004 -36.66842 1.81163 1.96240 -37.17563 638.88886
|
|
5740.0000 -38.21209 -37.03383 1.17826 2.02623 -36.75363 735.91680
|
|
5745.0000 -38.17763 -36.95709 1.22054 1.95844 -37.20178 690.42147
|
|
5750.0000 -38.11185 -36.57510 1.53675 1.98581 -37.02083 717.17072
|
|
FREEZING PROCESS: loop number 24 T-loop= 673.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 673.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.28094 3.45363 0.59217
|
|
force_rgl> df(natom) 1.63952 -1.53755 0.14272
|
|
5755.0000 -39.00243 -37.16322 1.83921 2.02158 -36.78436 789.79160
|
|
5760.0000 -38.77483 -37.50285 1.27197 1.98215 -37.04506 750.30148
|
|
5765.0000 -39.33812 -37.76362 1.57451 1.92573 -37.41805 691.99687
|
|
5770.0000 -39.15584 -37.91549 1.24035 1.84056 -37.98118 565.71716
|
|
5775.0000 -39.23976 -37.63014 1.60962 1.88590 -37.68138 598.53620
|
|
5780.0000 -39.02047 -37.44126 1.57921 1.90539 -37.55255 664.32901
|
|
5785.0000 -39.63337 -38.28757 1.34580 1.81708 -38.13640 567.49779
|
|
5790.0000 -38.77654 -37.44848 1.32806 1.85751 -37.86911 598.16738
|
|
5795.0000 -38.20366 -37.14880 1.05486 1.96731 -37.14313 650.00591
|
|
5800.0000 -39.11851 -37.56510 1.55341 1.92306 -37.43570 668.93872
|
|
5805.0000 -38.27500 -37.09697 1.17802 1.96233 -37.17606 748.38070
|
|
5810.0000 -38.80576 -37.45292 1.35284 1.99941 -36.93094 772.47238
|
|
5815.0000 -38.77370 -37.61359 1.16011 1.90602 -37.54836 592.36043
|
|
5820.0000 -39.01983 -37.86317 1.15666 1.86795 -37.80008 595.45118
|
|
5825.0000 -39.21106 -37.67648 1.53458 1.86729 -37.80442 631.93478
|
|
5830.0000 -38.87171 -37.57118 1.30054 1.88599 -37.68077 633.63388
|
|
5835.0000 -38.36741 -36.67994 1.68747 1.86138 -37.84353 651.79325
|
|
5840.0000 -38.15794 -36.88232 1.27562 2.04598 -36.62302 790.67868
|
|
5845.0000 -38.50106 -36.87652 1.62455 2.03656 -36.68528 737.14746
|
|
5850.0000 -39.10057 -37.61441 1.48616 1.89972 -37.59003 661.52274
|
|
5855.0000 -38.74813 -37.39682 1.35131 1.90843 -37.53242 617.51496
|
|
5860.0000 -38.26318 -36.86739 1.39579 1.98445 -37.02985 683.80534
|
|
5865.0000 -38.50656 -37.33201 1.17455 1.94709 -37.27686 632.65358
|
|
5870.0000 -39.21801 -37.42690 1.79111 1.91197 -37.50904 666.57840
|
|
5875.0000 -38.99699 -37.95914 1.03786 1.87871 -37.72892 617.72182
|
|
5880.0000 -38.78279 -37.36826 1.41454 1.88286 -37.70147 651.59392
|
|
5885.0000 -38.77675 -37.50955 1.26720 1.95603 -37.21772 712.44166
|
|
5890.0000 -39.13022 -37.18476 1.94547 1.94104 -37.31686 654.18182
|
|
5895.0000 -38.91985 -37.32007 1.59978 1.99257 -36.97617 771.64786
|
|
5900.0000 -39.22969 -37.71406 1.51563 1.92463 -37.42533 675.01272
|
|
5905.0000 -39.41607 -37.99999 1.41608 1.87433 -37.75790 671.30549
|
|
5910.0000 -39.12822 -37.82069 1.30753 1.88216 -37.70615 624.88561
|
|
5915.0000 -38.60983 -37.12269 1.48714 1.91657 -37.47864 691.21820
|
|
5920.0000 -38.58319 -37.16425 1.41893 1.94390 -37.29796 737.30542
|
|
5925.0000 -38.92122 -36.71679 2.20443 2.03146 -36.71900 789.31562
|
|
5930.0000 -38.90551 -37.47944 1.42607 1.96446 -37.16198 731.66234
|
|
5935.0000 -39.15768 -37.57981 1.57787 1.91389 -37.49637 675.02140
|
|
5940.0000 -38.83229 -37.44850 1.38379 1.92810 -37.40238 685.64214
|
|
5945.0000 -39.10630 -37.54148 1.56482 1.89623 -37.61312 631.39399
|
|
5950.0000 -38.92526 -36.85264 2.07263 1.98977 -36.99468 816.54217
|
|
5955.0000 -39.36466 -38.25448 1.11018 1.94518 -37.28947 727.51808
|
|
5960.0000 -39.38309 -37.65576 1.72733 1.90060 -37.58417 666.69530
|
|
5965.0000 -39.06501 -37.57856 1.48645 1.83529 -38.01600 567.40448
|
|
5970.0000 -39.34259 -37.79784 1.54475 1.85453 -37.88882 577.51293
|
|
5975.0000 -39.05862 -37.69113 1.36749 1.86414 -37.82526 614.81574
|
|
5980.0000 -38.37682 -36.83597 1.54085 1.95340 -37.23510 726.74006
|
|
5985.0000 -39.27716 -37.60635 1.67081 1.89311 -37.63372 644.47315
|
|
5990.0000 -38.71990 -37.24478 1.47512 1.95555 -37.22088 700.82502
|
|
5995.0000 -38.98234 -37.77065 1.21169 1.88720 -37.67277 620.99001
|
|
6000.0000 -38.66961 -37.44411 1.22550 1.91582 -37.48359 664.50510
|
|
FREEZING PROCESS: loop number 25 T-loop= 648.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 648.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.80674 -0.30431 1.64441
|
|
force_rgl> df(natom) -5.44417 2.65038 5.55326
|
|
6005.0000 -38.76291 -37.33184 1.43107 1.97492 -37.09286 714.00694
|
|
6010.0000 -39.16986 -37.64516 1.52470 1.94227 -37.30869 708.14985
|
|
6015.0000 -38.76912 -37.80391 0.96521 1.92964 -37.39222 648.76125
|
|
6020.0000 -39.00514 -37.51148 1.49366 1.88963 -37.65674 608.81093
|
|
6025.0000 -39.00642 -37.47854 1.52788 1.91064 -37.51783 700.48386
|
|
6030.0000 -39.42711 -38.18485 1.24226 1.83377 -38.02603 570.86546
|
|
6035.0000 -39.57271 -38.36577 1.20694 1.80308 -38.22895 521.38566
|
|
6040.0000 -39.52158 -38.05078 1.47080 1.82451 -38.08728 583.29637
|
|
6045.0000 -39.16489 -38.13891 1.02598 1.89180 -37.64235 644.89231
|
|
6050.0000 -38.77639 -37.37928 1.39712 1.85251 -37.90216 582.70905
|
|
6055.0000 -39.21720 -37.74815 1.46905 1.90792 -37.53579 689.69930
|
|
6060.0000 -39.27389 -37.45396 1.81993 1.88049 -37.71717 637.36050
|
|
6065.0000 -39.17732 -37.80577 1.37154 1.87030 -37.78453 610.94798
|
|
6070.0000 -38.61863 -37.69039 0.92824 1.90415 -37.56072 660.50208
|
|
6075.0000 -39.15851 -37.53215 1.62636 1.87709 -37.73965 596.94807
|
|
6080.0000 -39.44600 -37.67732 1.76868 1.91080 -37.51679 650.60818
|
|
6085.0000 -39.27890 -37.89587 1.38303 1.85222 -37.90409 603.74661
|
|
6090.0000 -39.38668 -38.55613 0.83055 1.86155 -37.84236 627.76560
|
|
6095.0000 -39.21524 -38.06156 1.15368 1.79950 -38.25264 510.05602
|
|
6100.0000 -39.15921 -37.25985 1.89936 1.88142 -37.71100 625.58474
|
|
6105.0000 -39.14585 -37.82602 1.31983 1.89719 -37.60676 689.06630
|
|
6110.0000 -38.88948 -37.29702 1.59247 1.91162 -37.51132 689.71886
|
|
6115.0000 -38.90978 -37.66674 1.24304 1.89255 -37.63742 629.86254
|
|
6120.0000 -38.74090 -37.82064 0.92026 1.87862 -37.72956 612.01659
|
|
6125.0000 -39.27594 -37.82687 1.44908 1.87740 -37.73759 611.62283
|
|
6130.0000 -39.01846 -37.92447 1.09399 1.81111 -38.17587 549.70103
|
|
6135.0000 -39.17604 -37.64000 1.53604 1.87016 -37.78547 605.66545
|
|
6140.0000 -39.03008 -37.67148 1.35860 1.87120 -37.77857 645.27008
|
|
6145.0000 -39.37085 -37.73575 1.63510 1.85129 -37.91020 612.80140
|
|
6150.0000 -38.57121 -37.10280 1.46841 1.94003 -37.32353 717.78705
|
|
6155.0000 -39.01619 -37.89731 1.11889 1.90267 -37.57052 635.03972
|
|
6160.0000 -38.69217 -37.68361 1.00856 1.85116 -37.91105 587.80120
|
|
6165.0000 -38.66960 -36.69501 1.97458 1.94586 -37.28499 718.09825
|
|
6170.0000 -38.63288 -37.00417 1.62871 1.98912 -36.99896 758.51609
|
|
6175.0000 -39.14303 -37.88903 1.25400 1.88790 -37.66820 649.55256
|
|
6180.0000 -38.70826 -37.35118 1.35708 1.94871 -37.26610 670.64021
|
|
6185.0000 -38.87087 -36.75565 2.11522 2.01686 -36.81553 762.90576
|
|
6190.0000 -39.25038 -38.11993 1.13045 1.88859 -37.66363 659.14714
|
|
6195.0000 -39.25248 -38.02741 1.22508 1.82562 -38.07994 544.10334
|
|
6200.0000 -38.87586 -37.81907 1.05679 1.83956 -37.98777 570.00375
|
|
6205.0000 -38.84236 -37.28232 1.56004 1.92889 -37.39719 647.76688
|
|
6210.0000 -39.66059 -38.54400 1.11659 1.83687 -38.00555 556.05283
|
|
6215.0000 -39.56396 -38.02902 1.53494 1.80082 -38.24390 526.20499
|
|
6220.0000 -39.43013 -38.52113 0.90900 1.82217 -38.10271 548.55630
|
|
6225.0000 -39.16731 -38.08118 1.08613 1.82815 -38.06322 556.42835
|
|
6230.0000 -38.81053 -37.49184 1.31869 1.87082 -37.78107 589.45626
|
|
6235.0000 -38.59773 -37.66024 0.93749 1.94134 -37.31487 751.92115
|
|
6240.0000 -39.55544 -38.28532 1.27012 1.86193 -37.83986 630.54840
|
|
6245.0000 -38.85569 -37.23632 1.61937 1.88061 -37.71639 649.57393
|
|
6250.0000 -38.94412 -37.59867 1.34545 1.93379 -37.36474 697.80667
|
|
FREEZING PROCESS: loop number 26 T-loop= 623.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 623.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.79585 -0.40369 1.59428
|
|
force_rgl> df(natom) -1.91053 -1.02638 0.95104
|
|
6255.0000 -39.11896 -37.98754 1.13142 1.87184 -37.77432 596.99518
|
|
6260.0000 -39.04334 -37.78511 1.25823 1.83816 -37.99703 559.94205
|
|
6265.0000 -39.38316 -37.94994 1.43322 1.89814 -37.60044 608.92294
|
|
6270.0000 -39.57085 -38.03580 1.53505 1.84143 -37.97539 554.62475
|
|
6275.0000 -39.10020 -38.11119 0.98900 1.84724 -37.93702 563.19237
|
|
6280.0000 -38.71770 -37.50235 1.21536 1.86207 -37.83894 575.82210
|
|
6285.0000 -38.59238 -37.23477 1.35760 1.94302 -37.30371 676.15187
|
|
6290.0000 -38.70845 -37.47289 1.23557 1.92480 -37.42418 699.96226
|
|
6295.0000 -39.03105 -37.69106 1.33998 1.91354 -37.49862 671.61907
|
|
6300.0000 -38.98661 -37.86112 1.12549 1.89447 -37.62471 589.03601
|
|
6305.0000 -38.90921 -37.53612 1.37309 1.89004 -37.65403 635.27416
|
|
6310.0000 -38.88599 -37.34307 1.54292 1.91430 -37.49365 718.71383
|
|
6315.0000 -38.28996 -36.54092 1.74904 1.96713 -37.14436 723.35347
|
|
6320.0000 -38.95296 -37.40461 1.54835 1.99696 -36.94714 758.28412
|
|
6325.0000 -38.41170 -36.66857 1.74313 1.98207 -37.04554 712.04783
|
|
6330.0000 -38.76126 -37.30494 1.45632 1.98158 -37.04881 707.11913
|
|
6335.0000 -38.68344 -37.18593 1.49751 2.01253 -36.84420 768.92648
|
|
6340.0000 -39.42159 -37.87524 1.54636 1.90019 -37.58688 642.93247
|
|
6345.0000 -39.14531 -37.65050 1.49482 1.90182 -37.57615 635.04092
|
|
6350.0000 -38.61381 -37.14701 1.46680 1.93270 -37.37200 659.50266
|
|
6355.0000 -38.99714 -37.90052 1.09662 1.92344 -37.43322 639.74293
|
|
6360.0000 -39.28342 -37.05532 2.22811 1.91074 -37.51717 644.89797
|
|
6365.0000 -38.69907 -37.37189 1.32718 1.97516 -37.09124 740.10783
|
|
6370.0000 -39.01822 -37.81806 1.20016 1.88862 -37.66339 614.54959
|
|
6375.0000 -39.16807 -38.34363 0.82445 1.81608 -38.14303 537.17220
|
|
6380.0000 -38.99505 -37.70243 1.29263 1.81264 -38.16577 543.42696
|
|
6385.0000 -39.48713 -38.32651 1.16062 1.88196 -37.70744 696.64721
|
|
6390.0000 -39.20675 -38.03794 1.16881 1.81786 -38.13121 549.77771
|
|
6395.0000 -39.34168 -37.56956 1.77212 1.84364 -37.96079 592.97341
|
|
6400.0000 -39.07325 -37.69291 1.38034 1.91980 -37.45728 661.74145
|
|
6405.0000 -38.88037 -37.62756 1.25281 1.92275 -37.43774 678.46593
|
|
6410.0000 -38.81463 -37.28523 1.52940 1.95191 -37.24499 694.42820
|
|
6415.0000 -38.98293 -37.68745 1.29548 1.90042 -37.58541 608.33791
|
|
6420.0000 -39.01050 -37.43013 1.58038 1.89429 -37.62591 633.59144
|
|
6425.0000 -39.33344 -37.78677 1.54667 1.92600 -37.41627 677.50197
|
|
6430.0000 -39.30083 -38.06903 1.23180 1.86124 -37.84443 590.15976
|
|
6435.0000 -39.79844 -38.44875 1.34969 1.82321 -38.09586 589.00891
|
|
6440.0000 -39.71451 -37.93268 1.78183 1.81635 -38.14125 597.25041
|
|
6445.0000 -39.49360 -38.00138 1.49222 1.81233 -38.16782 551.46591
|
|
6450.0000 -38.30221 -36.94523 1.35698 1.90946 -37.52565 642.54010
|
|
6455.0000 -39.07171 -37.13747 1.93424 1.98641 -37.01690 761.84737
|
|
6460.0000 -39.32463 -37.74042 1.58421 1.89712 -37.60723 630.38765
|
|
6465.0000 -39.11693 -37.51572 1.60121 1.88457 -37.69019 625.50634
|
|
6470.0000 -38.73574 -37.64239 1.09335 1.89957 -37.59101 649.86122
|
|
6475.0000 -39.30465 -37.52214 1.78251 1.90707 -37.54142 642.96581
|
|
6480.0000 -39.38646 -38.17799 1.20848 1.86960 -37.78913 623.52582
|
|
6485.0000 -39.28003 -38.02022 1.25980 1.79071 -38.31076 494.16358
|
|
6490.0000 -39.31331 -37.44698 1.86633 1.85131 -37.91011 592.02111
|
|
6495.0000 -39.21834 -38.13978 1.07856 1.87411 -37.75934 617.46786
|
|
6500.0000 -39.63045 -38.29518 1.33527 1.83437 -38.02210 555.77282
|
|
FREEZING PROCESS: loop number 27 T-loop= 598.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 598.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.38220 0.38529 0.43697
|
|
force_rgl> df(natom) -1.96120 -2.76049 -0.43814
|
|
6505.0000 -39.82611 -38.84539 0.98071 1.75486 -38.54776 453.55915
|
|
6510.0000 -39.33748 -38.23148 1.10600 1.74436 -38.61718 453.31472
|
|
6515.0000 -39.60048 -38.27116 1.32932 1.83483 -38.01906 579.96053
|
|
6520.0000 -39.02253 -37.76383 1.25870 1.82545 -38.08102 564.57822
|
|
6525.0000 -39.27960 -38.26467 1.01493 1.85755 -37.86881 578.29473
|
|
6530.0000 -39.52555 -37.93770 1.58784 1.86386 -37.82712 596.56231
|
|
6535.0000 -39.42773 -37.79372 1.63401 1.85719 -37.87121 600.28030
|
|
6540.0000 -39.50596 -37.71017 1.79579 1.80480 -38.21762 538.24271
|
|
6545.0000 -39.05808 -37.38453 1.67355 1.91292 -37.50278 675.23585
|
|
6550.0000 -38.66823 -37.48500 1.18323 1.90770 -37.53725 678.76404
|
|
6555.0000 -39.16299 -37.93159 1.23141 1.87930 -37.72505 610.34450
|
|
6560.0000 -39.32339 -38.00608 1.31730 1.82619 -38.07616 580.91553
|
|
6565.0000 -38.68074 -37.52005 1.16069 1.82961 -38.05358 546.82826
|
|
6570.0000 -38.65908 -37.07397 1.58511 1.95083 -37.25212 684.51922
|
|
6575.0000 -38.99742 -37.62984 1.36758 1.94490 -37.29128 686.23417
|
|
6580.0000 -39.24921 -38.13685 1.11236 1.85424 -37.89073 590.58685
|
|
6585.0000 -39.22907 -38.01750 1.21157 1.80742 -38.20024 542.04578
|
|
6590.0000 -39.36409 -38.47557 0.88852 1.81675 -38.13859 529.13808
|
|
6595.0000 -39.61550 -38.42346 1.19204 1.79531 -38.28034 536.29385
|
|
6600.0000 -39.75780 -38.25049 1.50731 1.80687 -38.20388 577.01752
|
|
6605.0000 -39.08273 -37.75067 1.33206 1.82541 -38.08129 569.31629
|
|
6610.0000 -39.47373 -38.33067 1.14307 1.84712 -37.93779 595.11171
|
|
6615.0000 -38.87461 -37.90240 0.97221 1.82252 -38.10040 529.12446
|
|
6620.0000 -39.04092 -37.55762 1.48331 1.87963 -37.72284 608.56265
|
|
6625.0000 -39.51685 -38.30768 1.20918 1.88436 -37.69160 644.04355
|
|
6630.0000 -39.59127 -38.12315 1.46812 1.80287 -38.23036 525.89442
|
|
6635.0000 -39.38357 -38.34846 1.03511 1.82513 -38.08319 570.85532
|
|
6640.0000 -39.04855 -37.47644 1.57210 1.87507 -37.75302 622.41647
|
|
6645.0000 -39.35965 -38.24972 1.10993 1.90185 -37.57597 658.47520
|
|
6650.0000 -38.81263 -37.59992 1.21270 1.82102 -38.11031 540.85311
|
|
6655.0000 -38.97479 -37.55199 1.42280 1.90374 -37.56342 613.87957
|
|
6660.0000 -38.74806 -37.27529 1.47277 1.97833 -37.07030 727.43716
|
|
6665.0000 -39.14759 -37.54064 1.60695 1.93998 -37.32384 694.55980
|
|
6670.0000 -39.07892 -37.93604 1.14288 1.86152 -37.84260 588.34868
|
|
6675.0000 -39.23706 -37.60261 1.63445 1.88742 -37.67133 658.16256
|
|
6680.0000 -39.16008 -37.81866 1.34142 1.82353 -38.09372 546.17158
|
|
6685.0000 -38.84219 -37.44392 1.39827 1.87028 -37.78464 600.27526
|
|
6690.0000 -38.72197 -37.46115 1.26082 1.94901 -37.26416 644.12191
|
|
6695.0000 -38.85554 -37.48956 1.36598 1.94061 -37.31969 654.89144
|
|
6700.0000 -39.36920 -38.27010 1.09910 1.88458 -37.69011 614.76404
|
|
6705.0000 -39.16237 -37.92875 1.23362 1.80825 -38.19480 506.19561
|
|
6710.0000 -39.08300 -37.95588 1.12713 1.86008 -37.85209 568.14980
|
|
6715.0000 -39.33883 -37.75340 1.58543 1.83437 -38.02211 557.55958
|
|
6720.0000 -39.54346 -37.57472 1.96875 1.89113 -37.64681 663.09202
|
|
6725.0000 -39.30143 -37.88797 1.41346 1.90543 -37.55228 648.01295
|
|
6730.0000 -39.31887 -37.58151 1.73736 1.90362 -37.56426 628.22392
|
|
6735.0000 -39.67693 -38.19397 1.48296 1.83760 -38.00076 528.16471
|
|
6740.0000 -39.42024 -37.71139 1.70885 1.84302 -37.96492 578.10153
|
|
6745.0000 -38.86551 -37.70014 1.16537 1.86575 -37.81461 595.48044
|
|
6750.0000 -38.96615 -36.81476 2.15140 1.92233 -37.44052 674.18970
|
|
FREEZING PROCESS: loop number 28 T-loop= 573.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 573.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.76689 2.64507 -0.53383
|
|
force_rgl> df(natom) 2.78204 0.90697 0.46918
|
|
6755.0000 -38.67007 -37.34552 1.32455 1.91701 -37.47573 665.72384
|
|
6760.0000 -39.01753 -37.44392 1.57360 1.93290 -37.37066 646.73086
|
|
6765.0000 -38.59181 -37.33127 1.26054 1.92738 -37.40713 627.02618
|
|
6770.0000 -39.04707 -36.96018 2.08689 1.97413 -37.09807 729.02758
|
|
6775.0000 -38.84504 -37.50948 1.33556 1.98051 -37.05585 770.82770
|
|
6780.0000 -38.17001 -36.69088 1.47914 1.96043 -37.18861 683.57239
|
|
6785.0000 -38.80812 -37.08953 1.71859 1.99666 -36.94910 748.03168
|
|
6790.0000 -39.06506 -37.48304 1.58202 1.94839 -37.26823 722.83111
|
|
6795.0000 -39.00145 -37.95286 1.04859 1.90326 -37.56663 629.06790
|
|
6800.0000 -39.03315 -38.13019 0.90296 1.85132 -37.91004 614.84506
|
|
6805.0000 -39.77809 -38.72674 1.05135 1.74001 -38.64596 438.00148
|
|
6810.0000 -39.22887 -37.90712 1.32175 1.78171 -38.37026 510.93130
|
|
6815.0000 -39.29271 -37.78510 1.50761 1.83096 -38.04462 562.48031
|
|
6820.0000 -39.30621 -38.12571 1.18049 1.87081 -37.78119 670.24369
|
|
6825.0000 -39.32740 -38.02595 1.30146 1.78050 -38.37823 491.57359
|
|
6830.0000 -39.54418 -38.39853 1.14565 1.79454 -38.28541 521.66968
|
|
6835.0000 -39.15827 -38.01781 1.14046 1.81134 -38.17437 557.71233
|
|
6840.0000 -39.08829 -38.03457 1.05372 1.86745 -37.80338 596.66266
|
|
6845.0000 -39.16630 -38.16803 0.99827 1.79035 -38.31315 494.59196
|
|
6850.0000 -39.42137 -38.17056 1.25081 1.81235 -38.16766 561.60706
|
|
6855.0000 -39.38067 -37.87546 1.50521 1.81976 -38.11868 542.48466
|
|
6860.0000 -39.19116 -37.94240 1.24876 1.88931 -37.65886 650.80482
|
|
6865.0000 -39.21105 -37.98506 1.22599 1.86316 -37.83175 594.78226
|
|
6870.0000 -38.89963 -37.52549 1.37414 1.91538 -37.48652 665.51701
|
|
6875.0000 -38.64546 -37.63587 1.00960 1.91691 -37.47638 655.78032
|
|
6880.0000 -38.82758 -37.61973 1.20785 1.90960 -37.52473 658.18218
|
|
6885.0000 -39.28897 -38.02446 1.26451 1.85374 -37.89404 591.15690
|
|
6890.0000 -39.17734 -37.72469 1.45265 1.89042 -37.65149 647.04011
|
|
6895.0000 -39.12231 -37.20099 1.92133 1.92004 -37.45565 676.09749
|
|
6900.0000 -38.81062 -37.65281 1.15781 1.88194 -37.70760 633.56985
|
|
6905.0000 -38.74021 -37.77722 0.96298 1.83743 -38.00187 532.90922
|
|
6910.0000 -39.39457 -38.34654 1.04803 1.85434 -37.89004 596.52520
|
|
6915.0000 -39.56898 -38.47750 1.09147 1.76830 -38.45889 485.35206
|
|
6920.0000 -39.18866 -37.87480 1.31387 1.78480 -38.34981 497.12760
|
|
6925.0000 -39.00962 -37.57856 1.43106 1.88269 -37.70264 618.62174
|
|
6930.0000 -39.20105 -37.66840 1.53265 1.90897 -37.52883 716.26553
|
|
6935.0000 -38.89825 -37.73290 1.16535 1.85978 -37.85409 576.28987
|
|
6940.0000 -38.54126 -37.42672 1.11454 1.85352 -37.89545 576.46945
|
|
6945.0000 -39.21839 -38.17039 1.04800 1.82131 -38.10845 514.19452
|
|
6950.0000 -39.31184 -38.13749 1.17436 1.82695 -38.07113 541.88045
|
|
6955.0000 -38.95481 -37.85331 1.10150 1.82163 -38.10634 543.76604
|
|
6960.0000 -39.35900 -38.09771 1.26129 1.83520 -38.01660 485.33946
|
|
6965.0000 -39.06949 -37.90902 1.16047 1.83620 -38.00998 540.31189
|
|
6970.0000 -39.26443 -38.24174 1.02269 1.78148 -38.37178 498.92546
|
|
6975.0000 -39.35739 -37.55442 1.80297 1.87858 -37.72976 612.86207
|
|
6980.0000 -39.27796 -38.16171 1.11624 1.83582 -38.01252 582.47313
|
|
6985.0000 -39.62823 -38.63549 0.99274 1.79034 -38.31317 499.51544
|
|
6990.0000 -39.32107 -38.26188 1.05919 1.77013 -38.44678 474.04430
|
|
6995.0000 -39.25376 -37.75092 1.50285 1.83917 -37.99035 618.29105
|
|
7000.0000 -39.59495 -38.32666 1.26829 1.87202 -37.77313 654.04675
|
|
FREEZING PROCESS: loop number 29 T-loop= 548.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 548.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.59060 0.83640 0.41497
|
|
force_rgl> df(natom) 0.73565 0.61337 0.25389
|
|
7005.0000 -39.70251 -38.59368 1.10884 1.75019 -38.57864 460.18409
|
|
7010.0000 -39.70136 -38.65107 1.05029 1.75344 -38.55712 451.17615
|
|
7015.0000 -39.07851 -37.92023 1.15828 1.78830 -38.32665 507.53299
|
|
7020.0000 -39.80597 -38.20086 1.60511 1.85999 -37.85270 601.52134
|
|
7025.0000 -39.72844 -38.41950 1.30894 1.80328 -38.22762 541.57980
|
|
7030.0000 -39.57364 -38.47164 1.10200 1.78056 -38.37783 515.45068
|
|
7035.0000 -39.61601 -38.65366 0.96235 1.77637 -38.40552 470.63155
|
|
7040.0000 -39.67584 -38.46137 1.21447 1.77146 -38.43804 494.81073
|
|
7045.0000 -39.27009 -38.15716 1.11293 1.79897 -38.25612 534.78959
|
|
7050.0000 -39.25991 -38.08192 1.17799 1.84446 -37.95538 576.82871
|
|
7055.0000 -39.48727 -38.19205 1.29522 1.80286 -38.23041 498.06769
|
|
7060.0000 -39.80981 -37.91605 1.89376 1.85627 -37.87727 596.36862
|
|
7065.0000 -39.47499 -38.07994 1.39506 1.82613 -38.07657 594.07099
|
|
7070.0000 -38.98221 -37.43342 1.54879 1.84188 -37.97241 602.25213
|
|
7075.0000 -39.11941 -37.67252 1.44689 1.93569 -37.35220 715.20373
|
|
7080.0000 -39.40500 -38.20763 1.19737 1.87032 -37.78442 617.79460
|
|
7085.0000 -39.59154 -38.22595 1.36559 1.79759 -38.26526 544.59367
|
|
7090.0000 -39.38036 -38.63677 0.74359 1.74287 -38.62700 432.19040
|
|
7095.0000 -39.31236 -38.24261 1.06975 1.78240 -38.36570 515.40337
|
|
7100.0000 -39.40738 -37.97501 1.43237 1.83992 -37.98536 527.63960
|
|
7105.0000 -38.61128 -37.73943 0.87185 1.90712 -37.54109 660.75254
|
|
7110.0000 -38.92596 -37.95099 0.97497 1.88716 -37.67307 628.73618
|
|
7115.0000 -39.26284 -37.93118 1.33166 1.86302 -37.83269 592.33385
|
|
7120.0000 -39.40958 -38.20419 1.20539 1.85343 -37.89604 590.82020
|
|
7125.0000 -39.38682 -38.32603 1.06079 1.81510 -38.14946 517.83284
|
|
7130.0000 -39.19729 -38.04746 1.14983 1.81317 -38.16224 566.46946
|
|
7135.0000 -39.16114 -37.87134 1.28980 1.87407 -37.75959 616.11094
|
|
7140.0000 -39.62004 -38.31119 1.30886 1.80013 -38.24844 500.73021
|
|
7145.0000 -38.96923 -37.59090 1.37832 1.84596 -37.94548 569.83906
|
|
7150.0000 -39.04959 -38.26427 0.78533 1.89040 -37.65166 592.21512
|
|
7155.0000 -39.52516 -38.42032 1.10484 1.79448 -38.28579 496.61210
|
|
7160.0000 -39.01542 -37.97607 1.03935 1.78591 -38.34249 511.59861
|
|
7165.0000 -39.32390 -37.86991 1.45399 1.83721 -38.00329 596.99989
|
|
7170.0000 -38.41051 -37.41481 0.99570 1.86140 -37.84338 553.86425
|
|
7175.0000 -38.93569 -37.57043 1.36526 1.91468 -37.49114 629.58993
|
|
7180.0000 -39.51554 -38.22200 1.29354 1.85764 -37.86821 606.54626
|
|
7185.0000 -39.44180 -38.40293 1.03887 1.79949 -38.25270 522.18410
|
|
7190.0000 -39.30422 -38.40503 0.89919 1.81693 -38.13741 540.05671
|
|
7195.0000 -39.29597 -37.98222 1.31376 1.79992 -38.24984 504.24891
|
|
7200.0000 -39.26798 -38.38115 0.88683 1.81150 -38.17326 538.84485
|
|
7205.0000 -39.23060 -37.73281 1.49780 1.78911 -38.32133 505.67316
|
|
7210.0000 -39.09124 -37.73092 1.36032 1.89785 -37.60236 683.75823
|
|
7215.0000 -38.86428 -37.65782 1.20645 1.89655 -37.61098 657.61231
|
|
7220.0000 -39.29054 -37.68763 1.60291 1.86054 -37.84908 600.89662
|
|
7225.0000 -39.28256 -38.27717 1.00538 1.84160 -37.97431 542.99939
|
|
7230.0000 -39.03011 -37.54797 1.48215 1.85838 -37.86336 612.22000
|
|
7235.0000 -39.55622 -38.21161 1.34461 1.84684 -37.93965 572.72061
|
|
7240.0000 -39.42590 -38.27223 1.15367 1.80170 -38.23806 548.97122
|
|
7245.0000 -38.91064 -38.12597 0.78467 1.79197 -38.30243 504.99022
|
|
7250.0000 -39.09404 -38.09781 0.99623 1.84564 -37.94754 545.97424
|
|
FREEZING PROCESS: loop number 30 T-loop= 523.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 523.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.13095 -4.15970 -0.85264
|
|
force_rgl> df(natom) 2.90461 0.22052 1.12723
|
|
7255.0000 -39.08057 -37.82862 1.25195 1.84448 -37.95527 580.46527
|
|
7260.0000 -39.34245 -37.91673 1.42572 1.83653 -38.00779 584.19343
|
|
7265.0000 -39.47622 -38.42234 1.05388 1.79541 -38.27970 533.38455
|
|
7270.0000 -39.47332 -38.53146 0.94187 1.80742 -38.20027 547.30111
|
|
7275.0000 -39.22115 -38.39158 0.82957 1.81573 -38.14533 553.24722
|
|
7280.0000 -39.66422 -38.64952 1.01470 1.80264 -38.23187 535.96413
|
|
7285.0000 -39.79327 -38.77160 1.02167 1.72694 -38.73236 418.11506
|
|
7290.0000 -39.82947 -38.82905 1.00042 1.72759 -38.72808 443.38980
|
|
7295.0000 -39.34976 -38.26815 1.08162 1.77739 -38.39878 496.07688
|
|
7300.0000 -39.54865 -38.13729 1.41136 1.79648 -38.27261 536.05913
|
|
7305.0000 -39.05912 -38.19792 0.86119 1.79673 -38.27097 526.56375
|
|
7310.0000 -39.65115 -38.54935 1.10180 1.78518 -38.34731 491.72708
|
|
7315.0000 -39.22228 -38.46806 0.75422 1.76077 -38.50866 463.71069
|
|
7320.0000 -39.55851 -38.06353 1.49498 1.80301 -38.22943 506.14631
|
|
7325.0000 -39.19623 -37.89703 1.29920 1.80584 -38.21071 525.15150
|
|
7330.0000 -39.61987 -38.65657 0.96330 1.77638 -38.40545 495.37893
|
|
7335.0000 -39.35469 -38.23163 1.12306 1.80480 -38.21756 516.54691
|
|
7340.0000 -39.43418 -38.48628 0.94791 1.77850 -38.39144 493.53998
|
|
7345.0000 -39.67401 -38.28486 1.38916 1.77069 -38.44307 492.46814
|
|
7350.0000 -39.49750 -38.69844 0.79906 1.74176 -38.63436 477.67973
|
|
7355.0000 -39.81612 -39.06119 0.75492 1.76571 -38.47604 514.33638
|
|
7360.0000 -39.50914 -38.70054 0.80860 1.71453 -38.81440 376.46029
|
|
7365.0000 -39.27497 -38.16162 1.11335 1.78323 -38.36017 502.12225
|
|
7370.0000 -39.35961 -38.15231 1.20730 1.79736 -38.26677 536.13119
|
|
7375.0000 -39.67270 -38.62615 1.04654 1.78332 -38.35961 510.96001
|
|
7380.0000 -39.81971 -38.70673 1.11298 1.74760 -38.59577 493.39696
|
|
7385.0000 -39.67733 -38.39875 1.27859 1.74484 -38.61398 479.91453
|
|
7390.0000 -39.61057 -38.59753 1.01304 1.76256 -38.49686 472.16148
|
|
7395.0000 -39.22445 -38.22914 0.99532 1.78638 -38.33937 503.68273
|
|
7400.0000 -39.48934 -38.23889 1.25046 1.79866 -38.25819 526.12228
|
|
7405.0000 -39.47057 -38.06231 1.40826 1.80727 -38.20127 510.74253
|
|
7410.0000 -38.73049 -37.27439 1.45611 1.86375 -37.82785 613.28009
|
|
7415.0000 -39.37196 -38.04915 1.32281 1.89541 -37.61852 654.06105
|
|
7420.0000 -39.26938 -38.31899 0.95039 1.82163 -38.10630 503.68837
|
|
7425.0000 -39.42449 -38.31120 1.11329 1.79359 -38.29172 503.43863
|
|
7430.0000 -39.25297 -38.36330 0.88967 1.80417 -38.22177 515.18333
|
|
7435.0000 -39.14231 -37.66331 1.47900 1.81302 -38.16322 539.75674
|
|
7440.0000 -39.37597 -38.02996 1.34601 1.87980 -37.72175 621.77441
|
|
7445.0000 -39.39988 -38.08547 1.31441 1.84271 -37.96694 588.37447
|
|
7450.0000 -39.48478 -38.50240 0.98238 1.80638 -38.20713 525.62830
|
|
7455.0000 -39.53176 -38.53540 0.99636 1.75739 -38.53103 453.33987
|
|
7460.0000 -39.29242 -38.17046 1.12196 1.77414 -38.42028 486.34523
|
|
7465.0000 -39.55317 -38.62453 0.92864 1.78492 -38.34904 471.40897
|
|
7470.0000 -38.84627 -38.00111 0.84516 1.78631 -38.33981 503.19124
|
|
7475.0000 -39.37790 -37.93716 1.44075 1.85637 -37.87664 598.84189
|
|
7480.0000 -39.52246 -38.21314 1.30932 1.81920 -38.12239 536.31786
|
|
7485.0000 -39.33363 -37.99764 1.33599 1.81156 -38.17292 546.16285
|
|
7490.0000 -39.30026 -38.16400 1.13626 1.82039 -38.11452 549.30435
|
|
7495.0000 -39.41750 -38.25039 1.16711 1.83030 -38.04899 577.99136
|
|
7500.0000 -40.01275 -39.02120 0.99155 1.72463 -38.74760 430.48824
|
|
FREEZING PROCESS: loop number 31 T-loop= 498.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 498.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.15206 0.00833 0.52781
|
|
force_rgl> df(natom) 1.37785 -0.51725 -0.49392
|
|
7505.0000 -39.91155 -38.89750 1.01406 1.71039 -38.84175 400.17912
|
|
7510.0000 -39.24765 -38.26686 0.98079 1.74808 -38.59259 450.11514
|
|
7515.0000 -39.36765 -38.40870 0.95895 1.82156 -38.10677 556.42780
|
|
7520.0000 -39.28915 -37.75155 1.53761 1.83128 -38.04251 575.56170
|
|
7525.0000 -39.60398 -38.49779 1.10619 1.79455 -38.28536 492.38691
|
|
7530.0000 -39.62304 -38.41393 1.20911 1.79257 -38.29846 523.85946
|
|
7535.0000 -39.44222 -38.28764 1.15458 1.81483 -38.15128 556.56105
|
|
7540.0000 -39.44901 -38.35997 1.08904 1.78493 -38.34899 480.76602
|
|
7545.0000 -39.15545 -38.20607 0.94939 1.78662 -38.33781 520.45622
|
|
7550.0000 -39.58761 -38.07515 1.51247 1.80252 -38.23269 542.13475
|
|
7555.0000 -39.33046 -38.53840 0.79206 1.79334 -38.29333 507.49722
|
|
7560.0000 -39.35922 -38.01061 1.34861 1.81966 -38.11935 573.49275
|
|
7565.0000 -39.01990 -38.02456 0.99534 1.83592 -38.01183 583.23955
|
|
7570.0000 -39.42449 -38.58762 0.83687 1.81210 -38.16934 538.63662
|
|
7575.0000 -39.50461 -38.56913 0.93548 1.74776 -38.59467 442.93575
|
|
7580.0000 -39.49652 -38.21907 1.27745 1.81284 -38.16446 501.19340
|
|
7585.0000 -39.72489 -38.24412 1.48077 1.81857 -38.12657 554.53834
|
|
7590.0000 -39.81615 -39.06881 0.74734 1.72930 -38.71678 446.12953
|
|
7595.0000 -39.38481 -38.56622 0.81860 1.72732 -38.72986 435.26259
|
|
7600.0000 -39.30267 -38.19748 1.10519 1.74674 -38.60146 453.59928
|
|
7605.0000 -39.55148 -38.45195 1.09953 1.79407 -38.28853 502.70013
|
|
7610.0000 -39.85981 -38.66342 1.19639 1.74872 -38.58839 466.03910
|
|
7615.0000 -39.77640 -38.64812 1.12828 1.74812 -38.59233 468.04225
|
|
7620.0000 -39.64465 -38.77823 0.86642 1.71615 -38.80372 404.59929
|
|
7625.0000 -39.34206 -38.17410 1.16796 1.76161 -38.50316 440.35346
|
|
7630.0000 -39.40490 -38.33621 1.06870 1.77208 -38.43391 503.41289
|
|
7635.0000 -39.47302 -37.80970 1.66332 1.78189 -38.36907 509.56292
|
|
7640.0000 -39.40637 -37.96422 1.44215 1.84004 -37.98462 552.00538
|
|
7645.0000 -39.38798 -38.30368 1.08430 1.77597 -38.40819 517.52625
|
|
7650.0000 -39.35584 -38.25242 1.10342 1.78738 -38.33274 522.32706
|
|
7655.0000 -39.41718 -38.53957 0.87761 1.75927 -38.51858 441.55091
|
|
7660.0000 -39.66443 -38.53941 1.12502 1.72990 -38.71278 417.36793
|
|
7665.0000 -39.37269 -38.40797 0.96472 1.78588 -38.34266 509.29812
|
|
7670.0000 -39.27619 -38.27566 1.00053 1.76304 -38.49365 481.94235
|
|
7675.0000 -39.44259 -38.32334 1.11925 1.78718 -38.33411 504.34752
|
|
7680.0000 -39.22717 -38.18967 1.03750 1.80405 -38.22257 517.66684
|
|
7685.0000 -39.29687 -37.52716 1.76971 1.85361 -37.89488 586.56879
|
|
7690.0000 -38.86704 -37.68266 1.18438 1.90276 -37.56995 657.98845
|
|
7695.0000 -39.19195 -38.23698 0.95497 1.81898 -38.12386 531.57543
|
|
7700.0000 -39.46401 -38.48420 0.97980 1.80371 -38.22477 532.64834
|
|
7705.0000 -39.16103 -38.53485 0.62619 1.75582 -38.54141 489.19455
|
|
7710.0000 -39.51568 -38.41112 1.10456 1.78284 -38.36279 503.88361
|
|
7715.0000 -39.50353 -38.49900 1.00454 1.77488 -38.41541 486.14874
|
|
7720.0000 -39.49987 -38.57398 0.92589 1.77084 -38.44213 470.43038
|
|
7725.0000 -39.27873 -38.40424 0.87449 1.74947 -38.58340 450.43962
|
|
7730.0000 -39.38333 -38.43601 0.94733 1.79280 -38.29692 523.53607
|
|
7735.0000 -39.34317 -37.99528 1.34789 1.84414 -37.95752 590.07096
|
|
7740.0000 -39.27466 -38.09543 1.17923 1.82247 -38.10073 550.70068
|
|
7745.0000 -39.48920 -38.52293 0.96628 1.77271 -38.42974 483.15630
|
|
7750.0000 -39.69948 -38.37489 1.32460 1.78977 -38.31696 482.65551
|
|
FREEZING PROCESS: loop number 32 T-loop= 473.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 473.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.61946 0.82211 0.37979
|
|
force_rgl> df(natom) 1.48433 0.10897 -2.08011
|
|
7755.0000 -39.55890 -38.27704 1.28185 1.79244 -38.29931 487.92610
|
|
7760.0000 -39.34344 -38.22960 1.11384 1.80882 -38.19099 496.75570
|
|
7765.0000 -39.28009 -38.27181 1.00827 1.80666 -38.20530 518.75522
|
|
7770.0000 -39.48847 -38.66281 0.82566 1.77925 -38.38652 502.32227
|
|
7775.0000 -39.38768 -38.29412 1.09355 1.75832 -38.52486 452.24859
|
|
7780.0000 -39.33434 -38.28978 1.04456 1.77802 -38.39464 505.65569
|
|
7785.0000 -39.50171 -38.73887 0.76284 1.77139 -38.43850 479.14621
|
|
7790.0000 -39.75753 -38.71712 1.04041 1.71981 -38.77946 406.49481
|
|
7795.0000 -39.52641 -38.44259 1.08382 1.73816 -38.65816 434.23200
|
|
7800.0000 -39.60016 -38.77200 0.82816 1.73254 -38.69530 431.41991
|
|
7805.0000 -40.10572 -39.07336 1.03236 1.70389 -38.88475 401.06906
|
|
7810.0000 -39.73768 -38.78399 0.95369 1.68177 -39.03102 381.50872
|
|
7815.0000 -39.63286 -38.73146 0.90140 1.73635 -38.67015 450.29253
|
|
7820.0000 -39.81568 -39.04293 0.77275 1.72227 -38.76324 423.55210
|
|
7825.0000 -39.73017 -38.96993 0.76024 1.69569 -38.93898 378.58043
|
|
7830.0000 -39.47748 -38.52819 0.94929 1.74751 -38.59635 452.14206
|
|
7835.0000 -39.70192 -38.67965 1.02227 1.76941 -38.45155 495.95792
|
|
7840.0000 -39.43317 -38.34050 1.09266 1.80157 -38.23897 526.51061
|
|
7845.0000 -39.62403 -38.74099 0.88303 1.75488 -38.54762 452.50327
|
|
7850.0000 -39.54048 -38.27460 1.26588 1.76082 -38.50839 481.67339
|
|
7855.0000 -39.22111 -38.11113 1.10998 1.80266 -38.23176 539.26845
|
|
7860.0000 -39.57195 -38.41309 1.15886 1.76245 -38.49757 442.62416
|
|
7865.0000 -39.34509 -38.59093 0.75416 1.75439 -38.55087 465.31058
|
|
7870.0000 -39.87756 -38.78902 1.08855 1.72819 -38.72410 422.74085
|
|
7875.0000 -39.38220 -38.65827 0.72393 1.73668 -38.66799 442.45906
|
|
7880.0000 -39.45999 -38.29348 1.16650 1.76746 -38.46447 478.36216
|
|
7885.0000 -39.38482 -38.26592 1.11890 1.80500 -38.21624 552.51720
|
|
7890.0000 -39.54835 -38.51958 1.02877 1.74946 -38.58347 447.16229
|
|
7895.0000 -39.53709 -37.99096 1.54613 1.77787 -38.39565 491.43395
|
|
7900.0000 -39.33172 -38.63807 0.69365 1.78592 -38.34243 490.57824
|
|
7905.0000 -39.94651 -38.90640 1.04011 1.74593 -38.60678 470.17766
|
|
7910.0000 -39.80447 -38.92575 0.87872 1.70800 -38.85756 393.39592
|
|
7915.0000 -40.05495 -38.94977 1.10517 1.71389 -38.81861 401.68968
|
|
7920.0000 -39.09007 -37.82545 1.26461 1.77363 -38.42368 490.79820
|
|
7925.0000 -39.43225 -37.97860 1.45365 1.84321 -37.96361 597.61542
|
|
7930.0000 -39.43939 -38.45080 0.98859 1.78517 -38.34736 506.79625
|
|
7935.0000 -39.06539 -37.62051 1.44488 1.76360 -38.48999 493.17036
|
|
7940.0000 -39.65930 -38.36190 1.29740 1.84589 -37.94593 578.53066
|
|
7945.0000 -39.84933 -38.80256 1.04678 1.75553 -38.54331 460.81035
|
|
7950.0000 -39.80974 -38.87255 0.93720 1.71045 -38.84138 410.03268
|
|
7955.0000 -39.69738 -38.29614 1.40124 1.76104 -38.50693 477.35363
|
|
7960.0000 -39.11380 -38.08736 1.02644 1.80509 -38.21566 530.42857
|
|
7965.0000 -39.87595 -39.06133 0.81462 1.73739 -38.66325 416.75031
|
|
7970.0000 -39.55427 -38.76744 0.78683 1.69371 -38.95207 375.82707
|
|
7975.0000 -39.83666 -38.86551 0.97115 1.71068 -38.83983 395.17534
|
|
7980.0000 -39.60211 -38.77260 0.82950 1.70523 -38.87588 407.44608
|
|
7985.0000 -39.26334 -38.21513 1.04821 1.75305 -38.55971 447.96393
|
|
7990.0000 -39.67045 -38.48518 1.18528 1.75639 -38.53763 480.27252
|
|
7995.0000 -39.29594 -38.49438 0.80156 1.76684 -38.46853 493.34890
|
|
8000.0000 -39.69917 -38.72728 0.97189 1.74761 -38.59569 387.31924
|
|
FREEZING PROCESS: loop number 33 T-loop= 448.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 448.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.78747 -0.04806 1.15025
|
|
force_rgl> df(natom) -2.30127 -0.75635 -0.65315
|
|
8005.0000 -39.62410 -38.70737 0.91673 1.73722 -38.66441 416.08265
|
|
8010.0000 -39.63639 -38.89092 0.74547 1.71199 -38.83122 398.18921
|
|
8015.0000 -39.75105 -38.58671 1.16434 1.72078 -38.77305 414.58876
|
|
8020.0000 -39.17837 -38.17327 1.00510 1.79594 -38.27619 473.89791
|
|
8025.0000 -39.49365 -38.43282 1.06083 1.83008 -38.05042 526.73089
|
|
8030.0000 -39.84982 -38.74961 1.10021 1.73012 -38.71136 424.83681
|
|
8035.0000 -39.56031 -38.63876 0.92155 1.70640 -38.86814 381.25310
|
|
8040.0000 -39.81597 -39.12531 0.69065 1.68059 -39.03879 367.91084
|
|
8045.0000 -39.58996 -38.80642 0.78354 1.69835 -38.92141 380.44045
|
|
8050.0000 -39.87187 -38.88269 0.98918 1.73803 -38.65903 448.62459
|
|
8055.0000 -39.67439 -38.71322 0.96117 1.71798 -38.79158 420.24599
|
|
8060.0000 -39.40242 -38.66849 0.73393 1.71525 -38.80964 399.11014
|
|
8065.0000 -39.45028 -38.12482 1.32547 1.76083 -38.50826 469.26375
|
|
8070.0000 -39.53461 -38.74797 0.78663 1.76490 -38.48137 459.66494
|
|
8075.0000 -39.49052 -38.42258 1.06794 1.75608 -38.53971 472.84282
|
|
8080.0000 -39.22781 -38.41235 0.81545 1.76628 -38.47223 485.20746
|
|
8085.0000 -39.44936 -38.12356 1.32580 1.78465 -38.35083 503.29212
|
|
8090.0000 -39.87894 -38.87465 1.00429 1.79915 -38.25497 532.51576
|
|
8095.0000 -39.62886 -38.36893 1.25993 1.71821 -38.79009 412.24186
|
|
8100.0000 -39.37062 -38.37694 0.99368 1.76312 -38.49315 482.42195
|
|
8105.0000 -39.55564 -38.97218 0.58346 1.73177 -38.70045 436.61997
|
|
8110.0000 -39.58346 -38.65030 0.93316 1.69953 -38.91360 380.87216
|
|
8115.0000 -39.59165 -38.73702 0.85464 1.71394 -38.81830 416.95258
|
|
8120.0000 -39.78200 -39.11988 0.66212 1.69908 -38.91657 381.58740
|
|
8125.0000 -39.83943 -39.05215 0.78727 1.69689 -38.93100 376.33329
|
|
8130.0000 -39.66209 -38.45829 1.20380 1.72758 -38.72811 432.86657
|
|
8135.0000 -39.97107 -39.09430 0.87677 1.72878 -38.72020 433.02689
|
|
8140.0000 -39.93928 -39.22684 0.71245 1.66878 -39.11687 346.69905
|
|
8145.0000 -39.51373 -38.27537 1.23836 1.72219 -38.76376 407.61083
|
|
8150.0000 -39.50686 -38.29481 1.21205 1.77532 -38.41246 502.21781
|
|
8155.0000 -40.02089 -39.01428 1.00661 1.75048 -38.57669 465.11476
|
|
8160.0000 -39.70599 -38.67631 1.02968 1.70341 -38.88791 414.48760
|
|
8165.0000 -39.66908 -38.86074 0.80834 1.70674 -38.86588 407.06062
|
|
8170.0000 -39.76531 -39.07242 0.69289 1.67897 -39.04950 361.71881
|
|
8175.0000 -39.68017 -38.99641 0.68375 1.67401 -39.08228 341.00173
|
|
8180.0000 -39.20189 -38.32226 0.87963 1.69740 -38.92767 391.91150
|
|
8185.0000 -39.70721 -38.41922 1.28799 1.75837 -38.52453 452.47150
|
|
8190.0000 -39.55291 -38.56181 0.99110 1.77980 -38.38290 501.64316
|
|
8195.0000 -39.77499 -38.82752 0.94747 1.72328 -38.75656 409.19800
|
|
8200.0000 -39.91646 -39.13200 0.78446 1.69668 -38.93241 394.12672
|
|
8205.0000 -39.69317 -38.62498 1.06819 1.71030 -38.84237 401.41934
|
|
8210.0000 -39.70123 -38.75676 0.94447 1.71247 -38.82803 404.34026
|
|
8215.0000 -39.93076 -38.89782 1.03294 1.68751 -38.99308 375.28509
|
|
8220.0000 -39.65722 -38.64774 1.00949 1.75674 -38.53534 459.39647
|
|
8225.0000 -39.26463 -38.12773 1.13689 1.75371 -38.55539 457.70779
|
|
8230.0000 -39.82416 -39.03088 0.79328 1.76118 -38.50598 477.77245
|
|
8235.0000 -39.56538 -38.94555 0.61983 1.70282 -38.89186 395.72424
|
|
8240.0000 -39.74762 -38.62626 1.12136 1.71067 -38.83995 394.92218
|
|
8245.0000 -39.84193 -38.87403 0.96791 1.73058 -38.70829 422.75696
|
|
8250.0000 -39.80321 -39.00555 0.79766 1.71346 -38.82148 400.34894
|
|
FREEZING PROCESS: loop number 34 T-loop= 423.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 423.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.79476 -1.26141 -1.11622
|
|
force_rgl> df(natom) -2.22529 1.02414 1.20362
|
|
8255.0000 -39.86008 -39.13864 0.72145 1.66521 -39.14049 343.66324
|
|
8260.0000 -39.77511 -38.66459 1.11052 1.66595 -39.13556 331.50464
|
|
8265.0000 -39.52460 -38.33969 1.18492 1.75350 -38.55677 455.68991
|
|
8270.0000 -39.89969 -38.95211 0.94758 1.73160 -38.70151 428.89176
|
|
8275.0000 -39.86282 -38.85860 1.00423 1.69228 -38.96148 391.17326
|
|
8280.0000 -39.70951 -38.74909 0.96043 1.71176 -38.83273 400.49384
|
|
8285.0000 -39.63489 -38.17772 1.45717 1.77766 -38.39705 477.87111
|
|
8290.0000 -39.42079 -38.51995 0.90084 1.78392 -38.35563 504.60537
|
|
8295.0000 -39.79108 -38.82906 0.96202 1.74969 -38.58195 457.29197
|
|
8300.0000 -39.58501 -38.51441 1.07061 1.71273 -38.82633 387.11854
|
|
8305.0000 -39.91603 -39.03423 0.88180 1.76351 -38.49059 514.63218
|
|
8310.0000 -39.95303 -38.86952 1.08351 1.66589 -39.13600 353.43500
|
|
8315.0000 -39.45610 -38.42513 1.03097 1.74965 -38.58218 454.10737
|
|
8320.0000 -39.63890 -38.41132 1.22757 1.75983 -38.51493 474.68376
|
|
8325.0000 -39.61961 -38.64184 0.97777 1.75585 -38.54120 456.87120
|
|
8330.0000 -39.52653 -38.34104 1.18549 1.76634 -38.47188 534.11797
|
|
8335.0000 -39.77997 -38.83809 0.94188 1.72688 -38.73275 431.47222
|
|
8340.0000 -39.45306 -38.35798 1.09508 1.74835 -38.59083 447.95864
|
|
8345.0000 -39.78394 -38.56461 1.21933 1.75327 -38.55829 477.02975
|
|
8350.0000 -39.23755 -38.44908 0.78847 1.74096 -38.63964 450.00452
|
|
8355.0000 -39.12997 -38.55421 0.57576 1.79673 -38.27094 536.79820
|
|
8360.0000 -39.47291 -38.48700 0.98590 1.77981 -38.38279 512.79672
|
|
8365.0000 -39.55972 -38.65816 0.90157 1.77627 -38.40620 508.46090
|
|
8370.0000 -39.73311 -38.63142 1.10168 1.76218 -38.49936 449.74075
|
|
8375.0000 -39.63084 -38.71424 0.91660 1.74062 -38.64190 379.20123
|
|
8380.0000 -39.56278 -38.47824 1.08454 1.73754 -38.66229 421.85280
|
|
8385.0000 -39.54091 -38.51574 1.02517 1.75136 -38.57088 471.29493
|
|
8390.0000 -39.52555 -38.52746 0.99809 1.75570 -38.54222 451.41599
|
|
8395.0000 -39.56660 -38.49142 1.07518 1.73309 -38.69171 440.35718
|
|
8400.0000 -39.48557 -38.62660 0.85897 1.73549 -38.67584 440.25711
|
|
8405.0000 -39.86240 -38.70498 1.15742 1.73245 -38.69593 422.85929
|
|
8410.0000 -39.62270 -38.53621 1.08650 1.73607 -38.67202 430.97322
|
|
8415.0000 -39.86599 -39.06385 0.80214 1.71388 -38.81868 401.92381
|
|
8420.0000 -40.04842 -39.23816 0.81026 1.65726 -39.19305 327.43426
|
|
8425.0000 -39.67753 -39.14823 0.52930 1.64942 -39.24485 326.36371
|
|
8430.0000 -39.53971 -38.54746 0.99225 1.70308 -38.89008 379.88105
|
|
8435.0000 -39.63061 -38.65388 0.97673 1.74335 -38.62385 443.08059
|
|
8440.0000 -39.36078 -38.48338 0.87740 1.75404 -38.55315 460.65563
|
|
8445.0000 -39.66944 -38.50051 1.16893 1.76189 -38.50127 453.76022
|
|
8450.0000 -39.72207 -38.59807 1.12400 1.76459 -38.48343 482.01330
|
|
8455.0000 -39.59042 -38.34226 1.24816 1.73112 -38.70475 441.65910
|
|
8460.0000 -39.68129 -38.56749 1.11380 1.79806 -38.26215 517.37398
|
|
8465.0000 -39.81551 -38.67852 1.13700 1.73645 -38.66945 445.32560
|
|
8470.0000 -39.99160 -39.05989 0.93171 1.70212 -38.89647 413.38693
|
|
8475.0000 -39.90148 -38.99057 0.91091 1.67742 -39.05976 371.60691
|
|
8480.0000 -39.24320 -38.61223 0.63097 1.72877 -38.72029 423.16026
|
|
8485.0000 -39.50809 -38.15051 1.35759 1.78885 -38.32305 510.75295
|
|
8490.0000 -39.42034 -38.27540 1.14494 1.82929 -38.05569 569.46705
|
|
8495.0000 -39.65091 -38.69046 0.96045 1.76143 -38.50433 472.17152
|
|
8500.0000 -39.76101 -38.82205 0.93896 1.73705 -38.66549 446.29732
|
|
FREEZING PROCESS: loop number 35 T-loop= 398.00000000000000
|
|
main_MD> interactions number 35 at Temperature= 398.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.20682 1.55117 0.86192
|
|
force_rgl> df(natom) 1.85164 0.98062 0.27212
|
|
8505.0000 -39.93680 -39.23602 0.70078 1.69351 -38.95335 394.44976
|
|
8510.0000 -39.78405 -38.59338 1.19067 1.69207 -38.96292 380.40268
|
|
8515.0000 -39.82397 -39.00746 0.81651 1.67826 -39.05420 365.75680
|
|
8520.0000 -39.86247 -39.08062 0.78185 1.69425 -38.94846 395.10374
|
|
8525.0000 -40.02662 -39.21803 0.80859 1.63025 -39.37163 290.50434
|
|
8530.0000 -39.91212 -39.07146 0.84067 1.70477 -38.87892 380.58902
|
|
8535.0000 -39.73416 -39.11194 0.62222 1.66326 -39.15338 319.02575
|
|
8540.0000 -39.81803 -39.01826 0.79977 1.68479 -39.01101 349.73005
|
|
8545.0000 -39.89276 -39.09647 0.79629 1.67528 -39.07387 353.22285
|
|
8550.0000 -39.91542 -39.13872 0.77670 1.66096 -39.16861 322.05271
|
|
8555.0000 -39.56591 -38.92176 0.64415 1.65738 -39.19227 312.72929
|
|
8560.0000 -39.59692 -38.57332 1.02360 1.73718 -38.66466 438.01811
|
|
8565.0000 -39.76420 -39.18652 0.57767 1.70386 -38.88492 400.73073
|
|
8570.0000 -39.73637 -38.88274 0.85364 1.69438 -38.94764 386.73966
|
|
8575.0000 -39.95999 -39.24222 0.71777 1.67828 -39.05410 354.34622
|
|
8580.0000 -39.70899 -39.09149 0.61750 1.64865 -39.24998 326.13096
|
|
8585.0000 -39.89495 -39.17980 0.71515 1.68144 -39.03319 344.93016
|
|
8590.0000 -40.08779 -39.11111 0.97668 1.67353 -39.08548 344.18984
|
|
8595.0000 -40.00694 -39.22739 0.77955 1.65630 -39.19937 315.09470
|
|
8600.0000 -39.88357 -39.19383 0.68974 1.66763 -39.12446 337.74498
|
|
8605.0000 -39.48365 -38.67006 0.81359 1.73815 -38.65824 433.65729
|
|
8610.0000 -39.76322 -39.03060 0.73262 1.68804 -38.98955 358.44047
|
|
8615.0000 -39.73274 -38.92353 0.80920 1.68949 -38.97993 387.79952
|
|
8620.0000 -39.99289 -38.86571 1.12718 1.70875 -38.85260 399.78465
|
|
8625.0000 -39.78836 -38.93879 0.84957 1.71160 -38.83380 400.84161
|
|
8630.0000 -39.62485 -38.71861 0.90624 1.70367 -38.88620 376.40764
|
|
8635.0000 -39.75006 -39.08465 0.66541 1.72752 -38.72850 400.87992
|
|
8640.0000 -39.94411 -39.08395 0.86016 1.66964 -39.11120 338.57302
|
|
8645.0000 -40.14647 -39.39362 0.75284 1.67053 -39.10528 344.01346
|
|
8650.0000 -39.34831 -38.34085 1.00746 1.72153 -38.76813 386.51710
|
|
8655.0000 -39.74303 -38.86827 0.87476 1.76034 -38.51154 465.88965
|
|
8660.0000 -39.89553 -39.10730 0.78823 1.68088 -39.03686 351.06939
|
|
8665.0000 -39.92689 -39.21916 0.70774 1.66355 -39.15143 338.27778
|
|
8670.0000 -39.88424 -38.89733 0.98691 1.68779 -38.99119 354.26758
|
|
8675.0000 -39.74070 -38.93473 0.80596 1.69199 -38.96341 362.87259
|
|
8680.0000 -39.81018 -38.82303 0.98715 1.69246 -38.96035 364.06259
|
|
8685.0000 -39.82224 -39.02509 0.79715 1.72348 -38.75523 437.29725
|
|
8690.0000 -40.11735 -38.94478 1.17257 1.70948 -38.84778 407.82244
|
|
8695.0000 -39.71787 -38.99561 0.72227 1.68667 -38.99863 397.54932
|
|
8700.0000 -39.96686 -39.05058 0.91628 1.69361 -38.95271 373.86847
|
|
8705.0000 -39.77656 -38.99597 0.78058 1.67833 -39.05371 366.29844
|
|
8710.0000 -39.72231 -39.18776 0.53455 1.68714 -38.99552 381.66399
|
|
8715.0000 -39.92402 -38.91633 1.00769 1.66401 -39.14840 346.17319
|
|
8720.0000 -39.44435 -38.51088 0.93346 1.73681 -38.66708 439.71045
|
|
8725.0000 -39.71669 -38.82223 0.89446 1.73924 -38.65105 431.71156
|
|
8730.0000 -39.97469 -39.22547 0.74922 1.67022 -39.10735 338.08978
|
|
8735.0000 -39.79121 -38.78750 1.00371 1.69546 -38.94050 364.95505
|
|
8740.0000 -39.71862 -38.89433 0.82429 1.72171 -38.76694 423.86959
|
|
8745.0000 -39.62620 -39.02034 0.60586 1.67434 -39.08011 362.11640
|
|
8750.0000 -39.94562 -39.22984 0.71578 1.67350 -39.08570 324.41781
|
|
FREEZING PROCESS: loop number 36 T-loop= 373.00000000000000
|
|
main_MD> interactions number 36 at Temperature= 373.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.55617 0.04104 1.32943
|
|
force_rgl> df(natom) 0.66139 -0.22904 -0.53293
|
|
8755.0000 -39.94044 -39.12929 0.81115 1.65625 -39.19970 313.97184
|
|
8760.0000 -39.85899 -39.15048 0.70851 1.68040 -39.04007 370.40806
|
|
8765.0000 -39.84419 -39.26825 0.57594 1.64137 -39.29808 313.73665
|
|
8770.0000 -40.18113 -39.47916 0.70197 1.62256 -39.42248 298.52695
|
|
8775.0000 -40.19603 -39.28923 0.90680 1.62767 -39.38867 293.38157
|
|
8780.0000 -39.83487 -38.80554 1.02933 1.67384 -39.08341 357.50095
|
|
8785.0000 -39.56242 -38.26204 1.30038 1.77137 -38.43863 463.32938
|
|
8790.0000 -39.74804 -38.93362 0.81443 1.74827 -38.59133 437.77582
|
|
8795.0000 -39.76285 -39.08709 0.67576 1.70967 -38.84654 378.66864
|
|
8800.0000 -39.80291 -38.93062 0.87229 1.66816 -39.12099 341.01531
|
|
8805.0000 -39.83698 -39.07971 0.75727 1.68422 -39.01482 373.72291
|
|
8810.0000 -39.82503 -38.90540 0.91963 1.68599 -39.00313 367.49200
|
|
8815.0000 -40.01064 -39.14829 0.86235 1.68336 -39.02051 360.11114
|
|
8820.0000 -39.89067 -39.29563 0.59504 1.65553 -39.20447 321.27592
|
|
8825.0000 -39.83541 -38.74999 1.08541 1.69452 -38.94671 383.16976
|
|
8830.0000 -39.44221 -38.65827 0.78394 1.73299 -38.69238 442.97232
|
|
8835.0000 -39.81258 -38.99206 0.82052 1.71829 -38.78953 408.13443
|
|
8840.0000 -39.81065 -38.58540 1.22525 1.71804 -38.79118 429.82825
|
|
8845.0000 -40.09494 -39.14807 0.94687 1.74909 -38.58589 459.69038
|
|
8850.0000 -40.01905 -39.25722 0.76183 1.65596 -39.20165 333.64721
|
|
8855.0000 -39.72448 -38.89427 0.83021 1.67889 -39.05002 371.73512
|
|
8860.0000 -39.86667 -38.76966 1.09700 1.71275 -38.82617 410.03915
|
|
8865.0000 -39.87223 -38.88414 0.98809 1.72513 -38.74432 442.62761
|
|
8870.0000 -39.84535 -38.99465 0.85071 1.68445 -39.01327 376.14191
|
|
8875.0000 -39.72814 -39.14471 0.58343 1.67770 -39.05794 340.24901
|
|
8880.0000 -39.85651 -38.94683 0.90967 1.69795 -38.92402 381.66709
|
|
8885.0000 -39.94667 -38.78815 1.15852 1.69739 -38.92770 386.58693
|
|
8890.0000 -39.86700 -39.13399 0.73301 1.68410 -39.01558 359.70681
|
|
8895.0000 -39.92404 -39.04107 0.88297 1.65711 -39.19405 336.91158
|
|
8900.0000 -39.63029 -38.80680 0.82349 1.68985 -38.97756 379.96769
|
|
8905.0000 -39.58860 -38.71642 0.87217 1.73616 -38.67140 453.84664
|
|
8910.0000 -39.50848 -38.89203 0.61645 1.72027 -38.77645 400.26394
|
|
8915.0000 -39.62546 -38.88345 0.74201 1.71569 -38.80672 432.61790
|
|
8920.0000 -39.81092 -38.87842 0.93251 1.72042 -38.77549 432.43763
|
|
8925.0000 -39.91908 -39.33356 0.58552 1.68313 -39.02204 370.68897
|
|
8930.0000 -39.54101 -38.93347 0.60754 1.66590 -39.13592 344.37958
|
|
8935.0000 -39.79521 -39.25307 0.54215 1.68993 -38.97705 365.68160
|
|
8940.0000 -40.11116 -39.21732 0.89384 1.68119 -39.03482 369.27248
|
|
8945.0000 -39.72010 -38.99369 0.72642 1.66576 -39.13685 339.97754
|
|
8950.0000 -39.69530 -38.86867 0.82663 1.72225 -38.76334 417.68544
|
|
8955.0000 -39.79534 -39.11861 0.67673 1.70036 -38.90811 388.72368
|
|
8960.0000 -39.76777 -39.04247 0.72530 1.67364 -39.08475 375.63244
|
|
8965.0000 -39.75820 -39.18951 0.56869 1.69857 -38.91990 396.53211
|
|
8970.0000 -39.71548 -39.00567 0.70981 1.66259 -39.15780 331.50659
|
|
8975.0000 -40.10810 -39.44969 0.65841 1.64501 -39.27404 304.05868
|
|
8980.0000 -40.07074 -39.26357 0.80717 1.63719 -39.32576 299.84707
|
|
8985.0000 -39.95073 -38.89795 1.05277 1.67743 -39.05969 360.89485
|
|
8990.0000 -39.80248 -39.13292 0.66957 1.65968 -39.17705 331.56861
|
|
8995.0000 -39.99806 -39.28220 0.71585 1.67834 -39.05370 365.67031
|
|
9000.0000 -39.78087 -38.84453 0.93634 1.68392 -39.01676 361.13587
|
|
FREEZING PROCESS: loop number 37 T-loop= 348.00000000000000
|
|
main_MD> interactions number 37 at Temperature= 348.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -3.25835 1.07912 0.05300
|
|
force_rgl> df(natom) 1.38599 1.23592 -1.48467
|
|
9005.0000 -40.05031 -38.93425 1.11606 1.69569 -38.93898 359.87410
|
|
9010.0000 -40.06002 -39.36565 0.69438 1.67509 -39.07513 347.31785
|
|
9015.0000 -39.85150 -39.15832 0.69318 1.64295 -39.28765 322.36654
|
|
9020.0000 -40.09441 -39.39813 0.69628 1.64329 -39.28544 292.34154
|
|
9025.0000 -40.00022 -39.21294 0.78729 1.63615 -39.33261 291.23786
|
|
9030.0000 -39.83744 -38.97651 0.86093 1.64743 -39.25807 322.44685
|
|
9035.0000 -39.82594 -39.35911 0.46683 1.65987 -39.17580 321.36949
|
|
9040.0000 -39.97976 -39.19840 0.78135 1.67431 -39.08029 353.35996
|
|
9045.0000 -39.95035 -39.27996 0.67039 1.63346 -39.35043 301.57899
|
|
9050.0000 -39.76907 -39.36688 0.40219 1.66239 -39.15914 321.10307
|
|
9055.0000 -39.86661 -39.16227 0.70434 1.64956 -39.24392 311.09739
|
|
9060.0000 -39.91782 -38.58268 1.33514 1.67404 -39.08211 354.23567
|
|
9065.0000 -39.69428 -39.09118 0.60311 1.73929 -38.65068 445.87365
|
|
9070.0000 -39.60415 -38.92741 0.67674 1.68640 -39.00039 350.21231
|
|
9075.0000 -39.84971 -39.07042 0.77929 1.68397 -39.01645 373.23224
|
|
9080.0000 -39.79335 -38.90342 0.88993 1.68455 -39.01265 352.87490
|
|
9085.0000 -39.81918 -38.97164 0.84753 1.69792 -38.92423 382.42972
|
|
9090.0000 -39.89682 -39.17944 0.71739 1.66486 -39.14282 343.03670
|
|
9095.0000 -39.55541 -38.81770 0.73771 1.66772 -39.12387 318.82327
|
|
9100.0000 -39.75830 -38.70370 1.05460 1.74086 -38.64034 449.81328
|
|
9105.0000 -40.12062 -39.05436 1.06626 1.72130 -38.76965 411.72760
|
|
9110.0000 -39.75195 -39.00889 0.74306 1.67919 -39.04805 355.52452
|
|
9115.0000 -40.08631 -39.33992 0.74639 1.67101 -39.10214 336.02674
|
|
9120.0000 -39.75067 -39.14354 0.60713 1.67261 -39.09159 342.09575
|
|
9125.0000 -39.66111 -38.92310 0.73801 1.67454 -39.07880 341.95217
|
|
9130.0000 -39.63391 -38.73974 0.89417 1.71974 -38.77995 434.10149
|
|
9135.0000 -40.03262 -39.19970 0.83292 1.68853 -38.98629 370.40463
|
|
9140.0000 -39.67687 -39.03789 0.63898 1.69037 -38.97415 387.82951
|
|
9145.0000 -39.92327 -39.03747 0.88580 1.69843 -38.92083 369.08078
|
|
9150.0000 -39.87290 -39.43809 0.43481 1.67286 -39.08989 351.80219
|
|
9155.0000 -40.03413 -39.38139 0.65274 1.65569 -39.20342 335.14474
|
|
9160.0000 -40.21222 -39.42328 0.78894 1.62831 -39.38444 284.18044
|
|
9165.0000 -40.01205 -39.14285 0.86919 1.65966 -39.17720 335.52540
|
|
9170.0000 -39.71717 -38.84868 0.86849 1.66819 -39.12075 338.88236
|
|
9175.0000 -39.72223 -39.06439 0.65784 1.69974 -38.91221 357.57577
|
|
9180.0000 -39.84586 -39.31406 0.53180 1.67682 -39.06372 328.27622
|
|
9185.0000 -39.75324 -39.07738 0.67586 1.64921 -39.24625 279.06381
|
|
9190.0000 -39.68019 -38.97112 0.70907 1.67981 -39.04397 329.01376
|
|
9195.0000 -39.54627 -38.72728 0.81899 1.71460 -38.81396 388.32396
|
|
9200.0000 -39.66024 -38.94369 0.71655 1.69855 -38.92005 358.78372
|
|
9205.0000 -39.95308 -39.24092 0.71216 1.65993 -39.17539 332.81198
|
|
9210.0000 -40.09185 -39.28953 0.80233 1.64672 -39.26271 320.06590
|
|
9215.0000 -40.11067 -39.14783 0.96284 1.64707 -39.26041 328.09395
|
|
9220.0000 -39.94370 -39.16086 0.78284 1.65543 -39.20512 327.81120
|
|
9225.0000 -39.84861 -39.38626 0.46235 1.64678 -39.26230 307.85492
|
|
9230.0000 -39.91045 -39.27872 0.63172 1.65366 -39.21687 318.31708
|
|
9235.0000 -39.91208 -39.18854 0.72353 1.64967 -39.24323 311.86793
|
|
9240.0000 -40.09670 -39.34295 0.75375 1.66628 -39.13342 357.65005
|
|
9245.0000 -40.01710 -39.23601 0.78108 1.64885 -39.24866 317.73719
|
|
9250.0000 -39.84859 -38.92533 0.92326 1.65017 -39.23990 295.31379
|
|
FREEZING PROCESS: loop number 38 T-loop= 323.00000000000000
|
|
main_MD> interactions number 38 at Temperature= 323.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.60789 -0.33987 0.56601
|
|
force_rgl> df(natom) 0.09238 0.26705 1.73351
|
|
9255.0000 -39.97655 -39.13548 0.84106 1.70292 -38.89115 403.46053
|
|
9260.0000 -39.87569 -39.03996 0.83573 1.67145 -39.09920 355.04341
|
|
9265.0000 -39.92376 -39.17196 0.75180 1.66485 -39.14289 334.64798
|
|
9270.0000 -40.06504 -39.51227 0.55276 1.62050 -39.43607 270.93344
|
|
9275.0000 -40.07869 -39.27364 0.80505 1.64871 -39.24956 312.11917
|
|
9280.0000 -40.06249 -39.61188 0.45061 1.62057 -39.43563 266.33074
|
|
9285.0000 -39.98966 -39.32584 0.66382 1.61713 -39.45837 274.52809
|
|
9290.0000 -40.03436 -39.30399 0.73037 1.61215 -39.49126 264.80545
|
|
9295.0000 -39.84391 -39.20652 0.63739 1.65876 -39.18313 336.58343
|
|
9300.0000 -39.96201 -39.27808 0.68393 1.67174 -39.09734 350.22788
|
|
9305.0000 -40.00917 -39.42310 0.58608 1.61951 -39.44265 269.77125
|
|
9310.0000 -40.08406 -39.42888 0.65518 1.63074 -39.36836 287.87306
|
|
9315.0000 -40.13544 -39.48557 0.64987 1.63268 -39.35554 287.74547
|
|
9320.0000 -40.11831 -39.13088 0.98743 1.63668 -39.32913 308.56692
|
|
9325.0000 -39.91039 -39.18234 0.72805 1.66235 -39.15940 335.26378
|
|
9330.0000 -40.23819 -39.51363 0.72456 1.63055 -39.36961 295.87784
|
|
9335.0000 -40.15641 -39.61004 0.54636 1.60383 -39.54627 257.01066
|
|
9340.0000 -40.12654 -39.45413 0.67241 1.60760 -39.52136 271.58377
|
|
9345.0000 -40.03775 -39.23376 0.80399 1.63343 -39.35063 285.11330
|
|
9350.0000 -39.45229 -38.94370 0.50860 1.67415 -39.08138 351.25775
|
|
9355.0000 -39.72728 -38.75783 0.96945 1.72078 -38.77306 402.09493
|
|
9360.0000 -39.84386 -39.12245 0.72141 1.67856 -39.05225 356.54447
|
|
9365.0000 -39.99089 -38.98706 1.00383 1.67924 -39.04771 349.85566
|
|
9370.0000 -39.72456 -39.01373 0.71083 1.68354 -39.01930 361.07006
|
|
9375.0000 -40.17111 -39.43716 0.73394 1.66202 -39.16159 352.84737
|
|
9380.0000 -40.03214 -39.38831 0.64383 1.63509 -39.33964 312.73342
|
|
9385.0000 -39.91534 -39.17809 0.73725 1.63392 -39.34733 299.83945
|
|
9390.0000 -39.87232 -38.88317 0.98915 1.66844 -39.11915 351.23540
|
|
9395.0000 -39.72031 -39.10790 0.61241 1.67349 -39.08574 347.99516
|
|
9400.0000 -39.98457 -39.32322 0.66135 1.65663 -39.19721 325.37014
|
|
9405.0000 -39.85768 -39.23801 0.61967 1.63900 -39.31378 304.71410
|
|
9410.0000 -39.91801 -39.15138 0.76664 1.66084 -39.16939 340.72360
|
|
9415.0000 -40.01705 -39.15383 0.86322 1.63503 -39.34002 304.58551
|
|
9420.0000 -39.97569 -39.30075 0.67494 1.68499 -39.00971 362.37136
|
|
9425.0000 -39.75554 -39.02220 0.73335 1.65484 -39.20902 323.15670
|
|
9430.0000 -39.84804 -39.13674 0.71130 1.67269 -39.09104 343.56240
|
|
9435.0000 -39.81499 -39.39119 0.42379 1.63791 -39.32095 299.06534
|
|
9440.0000 -40.06204 -39.41922 0.64283 1.63074 -39.36837 280.64555
|
|
9445.0000 -40.17884 -39.67300 0.50584 1.59899 -39.57831 244.33602
|
|
9450.0000 -39.99025 -39.41771 0.57254 1.59527 -39.60290 242.34169
|
|
9455.0000 -40.01535 -39.42059 0.59476 1.63585 -39.33459 302.35830
|
|
9460.0000 -40.10014 -39.40988 0.69025 1.61691 -39.45982 272.72503
|
|
9465.0000 -39.87446 -39.05767 0.81679 1.65361 -39.21717 326.35823
|
|
9470.0000 -39.95095 -39.36300 0.58795 1.63232 -39.35795 291.17627
|
|
9475.0000 -39.98122 -39.41879 0.56243 1.62720 -39.39181 279.87520
|
|
9480.0000 -40.03380 -39.35567 0.67813 1.62753 -39.38958 283.81008
|
|
9485.0000 -40.09708 -39.50297 0.59411 1.63066 -39.36892 300.39577
|
|
9490.0000 -40.06065 -39.33131 0.72933 1.61630 -39.46388 270.57038
|
|
9495.0000 -39.94236 -39.08562 0.85674 1.65305 -39.22089 315.42147
|
|
9500.0000 -40.04214 -39.52274 0.51940 1.64961 -39.24361 324.78137
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 2 [min], 51.3868878 [s].
|
|
main_MD> Deallocating global variables
|