1924 lines
190 KiB
Plaintext
1924 lines
190 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: freezing
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Read_input> Process caloric with a T-change of 25.000000000000000 [K] and a rate of 9.9999999999999992E+022 [K/ns]
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoFreeze_34.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 = 34 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 1700
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main_MD> Size of nv and nvoiz: 34 3400
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main_MD> Size of nv and nvoiz: 34 3400
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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 = 34
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 0.16330235381049824 -6.0874583245566029E-002 -0.22108034243978547 initial drift of cluster / NP1 for coalescence
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init> 0.41838104861619374 0.32599662880267094 0.24853271110101360 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6567191648939831E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.17013 -0.70752 2.56063
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force_rgl> df(natom) 0.90046 -0.14125 -0.84242
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preparo> THERMALIZATION PROCESS AT 1157.4906837456131
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -71.149264645161452 4.2814911328440708 -75.430755778005519 6.1361159416903669E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for freezing
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main_MD> Now the computation of EXECUTION TIME starts
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main_MD> Running from loop 1 to 34
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FREEZING PROCESS: loop number 1 T-loop= 1135.0000000000000
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main_MD> interactions number 1 at Temperature= 1135.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.07136 -2.37348 -0.04094
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force_rgl> df(natom) 1.14541 -0.07592 -1.00172
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5.0000 -76.60843 -71.54003 5.06840 2.74278 -71.51427 1244.92233
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10.0000 -77.21241 -72.88282 4.32959 2.73593 -71.58621 1222.69712
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15.0000 -77.27672 -72.79088 4.48584 2.57909 -73.23220 1080.42692
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20.0000 -76.95489 -72.09342 4.86146 2.63657 -72.62901 1173.16266
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25.0000 -78.32401 -72.93209 5.39193 2.64004 -72.59257 1168.73154
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30.0000 -77.85608 -73.21578 4.64029 2.60739 -72.93521 1119.46396
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35.0000 -77.93112 -72.57172 5.35940 2.66009 -72.38215 1178.73467
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40.0000 -77.83592 -72.65290 5.18302 2.66852 -72.29370 1152.82210
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45.0000 -76.46182 -71.19405 5.26776 2.70715 -71.88823 1143.99451
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50.0000 -77.17249 -72.70243 4.47006 2.69159 -72.05158 1179.88556
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55.0000 -78.75672 -74.92230 3.83442 2.53058 -73.74137 1028.95519
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60.0000 -77.83960 -72.57377 5.26584 2.57978 -73.22494 1131.54616
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65.0000 -77.66899 -72.16756 5.50142 2.63290 -72.66745 1188.11208
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70.0000 -77.34474 -72.86550 4.47923 2.62470 -72.75359 1090.19258
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75.0000 -76.40136 -70.97566 5.42569 2.67508 -72.22482 1211.53503
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80.0000 -78.18979 -72.99791 5.19188 2.68580 -72.11230 1173.60106
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85.0000 -78.59742 -74.19184 4.40558 2.57765 -73.24735 1128.38292
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90.0000 -78.68235 -73.59033 5.09203 2.56759 -73.35293 1051.28076
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95.0000 -79.77399 -75.40416 4.36984 2.36993 -75.42739 916.25388
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100.0000 -78.79227 -74.21360 4.57867 2.42572 -74.84183 1012.71942
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105.0000 -76.58318 -71.91451 4.66867 2.56243 -73.40712 1093.47331
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110.0000 -76.94596 -70.47222 6.47374 2.78381 -71.08367 1212.66726
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115.0000 -77.90141 -74.05734 3.84407 2.68779 -72.09143 1173.61616
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120.0000 -77.89370 -72.81898 5.07472 2.60343 -72.97675 1114.62729
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125.0000 -77.13016 -71.75472 5.37545 2.67302 -72.24648 1176.41065
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130.0000 -76.01032 -71.13657 4.87375 2.74511 -71.48980 1198.74988
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135.0000 -76.30307 -70.85156 5.45150 2.83197 -70.57818 1309.19463
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140.0000 -77.90170 -71.73825 6.16344 2.75830 -71.35143 1241.66812
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145.0000 -77.88153 -72.89784 4.98369 2.66882 -72.29049 1102.82010
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150.0000 -77.64151 -72.03979 5.60172 2.55327 -73.50320 1073.25092
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155.0000 -77.11686 -72.84014 4.27672 2.62156 -72.78649 1106.26091
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160.0000 -77.93016 -72.20187 5.72830 2.64329 -72.55846 1129.91897
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165.0000 -77.81045 -72.74057 5.06987 2.65432 -72.44268 1115.87066
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170.0000 -77.70707 -73.85133 3.85574 2.51735 -73.88017 1031.29208
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175.0000 -76.55222 -71.31292 5.23930 2.61967 -72.80634 1136.70669
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180.0000 -77.01101 -71.56728 5.44373 2.73478 -71.59822 1246.47728
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185.0000 -76.57917 -72.44707 4.13210 2.73586 -71.58689 1208.82737
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190.0000 -77.03755 -72.98129 4.05626 2.66273 -72.35437 1141.27522
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195.0000 -77.16491 -72.40550 4.75941 2.60334 -72.97769 1065.87983
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200.0000 -77.23438 -72.38710 4.84728 2.61004 -72.90738 1110.68853
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205.0000 -78.31052 -71.45738 6.85314 2.75970 -71.33674 1256.14731
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210.0000 -76.38494 -70.87554 5.50940 2.76279 -71.30425 1269.08505
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215.0000 -76.20981 -72.08770 4.12211 2.80763 -70.83369 1274.47789
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220.0000 -78.28306 -73.69921 4.58384 2.62209 -72.78089 1076.19102
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225.0000 -77.44796 -72.18309 5.26487 2.63450 -72.65068 1172.79133
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230.0000 -77.81402 -73.08537 4.72865 2.65335 -72.45283 1118.11084
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235.0000 -78.75988 -73.12867 5.63121 2.64112 -72.58124 1147.67643
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240.0000 -80.10009 -76.87895 3.22113 2.46773 -74.40095 988.54290
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245.0000 -79.08419 -74.99058 4.09361 2.37566 -75.36730 869.27674
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250.0000 -78.64711 -74.18843 4.45868 2.44738 -74.61455 1006.03377
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FREEZING PROCESS: loop number 2 T-loop= 1110.0000000000000
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main_MD> interactions number 2 at Temperature= 1110.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.07398 0.58764 0.27135
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force_rgl> df(natom) -1.14380 -3.62194 0.16073
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255.0000 -78.55419 -74.09470 4.45949 2.51988 -73.85367 1023.83176
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260.0000 -77.09757 -71.90964 5.18794 2.57869 -73.23642 1143.88704
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265.0000 -78.69230 -73.24259 5.44971 2.62095 -72.79292 1164.25294
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270.0000 -78.09216 -73.45235 4.63981 2.57945 -73.22843 1089.75956
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275.0000 -78.86411 -73.53743 5.32668 2.61496 -72.85578 1159.17280
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280.0000 -78.60067 -72.95964 5.64103 2.53220 -73.72440 1032.02591
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285.0000 -77.50285 -72.35143 5.15142 2.57911 -73.23203 1077.62016
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290.0000 -77.58172 -71.18194 6.39978 2.73936 -71.55015 1263.67692
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295.0000 -76.72888 -72.28967 4.43921 2.73421 -71.60423 1223.65716
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300.0000 -77.51963 -73.14230 4.37734 2.61997 -72.80324 1148.62394
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305.0000 -77.22570 -70.65014 6.57556 2.77005 -71.22812 1249.24502
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310.0000 -76.73777 -70.05244 6.68533 2.92569 -69.59466 1381.98805
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315.0000 -74.98993 -67.37943 7.61050 3.00544 -68.75767 1346.73257
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320.0000 -74.93691 -69.81832 5.11859 2.95479 -69.28925 1382.74610
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325.0000 -77.53539 -72.96325 4.57214 2.71802 -71.77420 1184.51568
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330.0000 -78.61558 -73.65559 4.96000 2.54186 -73.62294 1046.84921
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335.0000 -77.49087 -72.09211 5.39876 2.58900 -73.12826 1089.46579
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340.0000 -77.59000 -74.12554 3.46446 2.56190 -73.41263 1111.01342
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345.0000 -78.97503 -73.41214 5.56289 2.53071 -73.74001 1044.70983
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350.0000 -79.06697 -74.78683 4.28014 2.45121 -74.57434 995.53669
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355.0000 -78.37456 -74.16051 4.21405 2.47088 -74.36789 1007.48912
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360.0000 -78.00039 -74.08399 3.91640 2.54655 -73.57379 1058.90503
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365.0000 -79.43020 -75.10350 4.32670 2.45637 -74.52014 993.21064
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370.0000 -78.38139 -73.89885 4.48254 2.52368 -73.81378 1045.62466
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375.0000 -78.29923 -73.77927 4.51996 2.52123 -73.83946 1045.33515
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380.0000 -79.16051 -74.01126 5.14926 2.48658 -74.20310 1015.72225
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385.0000 -76.84989 -71.43976 5.41013 2.65089 -72.47868 1181.02596
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390.0000 -76.56995 -71.58921 4.98074 2.75226 -71.41480 1283.33268
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395.0000 -78.85450 -74.58702 4.26747 2.62419 -72.75895 1126.82016
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400.0000 -77.53859 -73.84337 3.69522 2.52809 -73.76749 1066.57266
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405.0000 -76.43612 -72.10724 4.32888 2.65289 -72.45769 1161.24367
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410.0000 -76.49565 -70.85923 5.63642 2.78960 -71.02292 1283.17451
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415.0000 -75.98375 -72.00091 3.98284 2.80001 -70.91365 1257.18805
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420.0000 -76.19699 -71.26375 4.93324 2.74673 -71.47288 1240.38109
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425.0000 -77.80263 -74.02985 3.77278 2.67931 -72.18043 1146.79059
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430.0000 -78.97388 -73.29913 5.67474 2.52245 -73.82664 1040.64901
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435.0000 -76.44859 -71.33993 5.10866 2.69461 -72.01979 1172.52595
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440.0000 -76.12391 -70.73029 5.39362 2.82125 -70.69072 1258.49643
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445.0000 -77.25862 -72.44080 4.81783 2.64742 -72.51508 1088.76776
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450.0000 -77.60030 -73.67640 3.92391 2.61404 -72.86539 1112.37301
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455.0000 -77.79700 -72.71169 5.08531 2.56762 -73.35264 1063.03278
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460.0000 -77.45999 -72.42213 5.03786 2.61828 -72.82094 1100.86233
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465.0000 -77.80358 -71.87383 5.92975 2.65493 -72.43627 1163.97326
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470.0000 -77.35990 -72.71700 4.64290 2.65371 -72.44910 1167.94137
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475.0000 -76.64038 -71.68661 4.95377 2.63225 -72.67436 1158.92744
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480.0000 -77.38689 -72.07137 5.31552 2.68227 -72.14935 1208.47521
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485.0000 -76.89099 -70.74546 6.14554 2.70763 -71.88323 1183.54928
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490.0000 -77.64143 -72.05792 5.58351 2.79242 -70.99326 1342.79147
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495.0000 -77.29366 -72.72936 4.56430 2.64455 -72.54527 1111.82405
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500.0000 -79.57864 -73.16864 6.41000 2.56819 -73.34661 1049.24835
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FREEZING PROCESS: loop number 3 T-loop= 1085.0000000000000
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main_MD> interactions number 3 at Temperature= 1085.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.97181 -4.01931 0.56732
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force_rgl> df(natom) 0.75125 1.03754 1.70969
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505.0000 -77.96326 -73.27627 4.68699 2.57288 -73.29737 1051.63695
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510.0000 -78.66655 -73.99883 4.66772 2.52851 -73.76304 1044.67597
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515.0000 -78.37790 -74.01043 4.36747 2.50108 -74.05095 1022.27854
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520.0000 -78.84186 -73.97375 4.86811 2.50083 -74.05356 1034.70489
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525.0000 -77.85354 -73.71653 4.13701 2.59477 -73.06768 1108.06034
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530.0000 -78.66112 -74.04478 4.61633 2.55870 -73.44624 1066.35976
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535.0000 -77.44555 -73.35648 4.08907 2.60217 -72.98997 1115.65084
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540.0000 -78.33900 -74.40676 3.93224 2.56183 -73.41335 1025.73486
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545.0000 -77.80571 -73.74442 4.06129 2.55977 -73.43497 1027.02425
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550.0000 -78.73883 -74.73360 4.00522 2.53589 -73.68558 1023.84686
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555.0000 -78.35682 -73.92673 4.43009 2.48172 -74.25417 1027.01156
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560.0000 -78.67906 -73.70275 4.97631 2.53574 -73.68719 1048.55114
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|
565.0000 -79.88328 -75.75578 4.12750 2.50531 -74.00658 1036.54308
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570.0000 -79.03505 -74.25721 4.77784 2.37212 -75.40436 893.84625
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575.0000 -79.47615 -75.22418 4.25198 2.43550 -74.73927 1030.44674
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580.0000 -79.58823 -74.42737 5.16086 2.46433 -74.43662 1008.44583
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585.0000 -78.21531 -72.31023 5.90508 2.51523 -73.90249 1040.21941
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|
590.0000 -77.46410 -73.90194 3.56216 2.66897 -72.28893 1185.03494
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|
595.0000 -77.42584 -73.65841 3.76742 2.46335 -74.44692 956.04464
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|
600.0000 -77.91446 -73.14679 4.76767 2.55797 -73.45387 1049.63151
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|
605.0000 -78.82709 -73.49475 5.33234 2.51460 -73.90903 1013.10043
|
|
610.0000 -77.35913 -72.50163 4.85750 2.57985 -73.22421 1129.38225
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|
615.0000 -76.82458 -71.19848 5.62610 2.70698 -71.89005 1184.97148
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|
620.0000 -77.40682 -73.21359 4.19323 2.64297 -72.56181 1126.97751
|
|
625.0000 -77.71453 -72.35804 5.35649 2.59959 -73.01704 1099.07221
|
|
630.0000 -77.07449 -72.10037 4.97412 2.66726 -72.30685 1172.06089
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|
635.0000 -79.21171 -74.40743 4.80428 2.53639 -73.68037 1060.63719
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|
640.0000 -78.65373 -73.85375 4.79998 2.53849 -73.65831 999.67816
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|
645.0000 -79.11811 -74.92051 4.19760 2.49838 -74.07927 984.59540
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650.0000 -78.49594 -73.38957 5.10637 2.51898 -73.86306 1016.62869
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|
655.0000 -78.12726 -73.10703 5.02023 2.58056 -73.21677 1040.52460
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|
660.0000 -78.82417 -73.81198 5.01219 2.53077 -73.73939 1015.92028
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|
665.0000 -77.70161 -73.14307 4.55854 2.55208 -73.51568 1056.67791
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|
670.0000 -76.60405 -72.16445 4.43960 2.65323 -72.45413 1202.44850
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|
675.0000 -78.24662 -72.89641 5.35021 2.65294 -72.45721 1130.68915
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|
680.0000 -78.40552 -74.00799 4.39753 2.54344 -73.60637 1039.71897
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|
685.0000 -78.18063 -75.00711 3.17351 2.45888 -74.49390 914.05424
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|
690.0000 -79.17366 -74.45707 4.71659 2.46311 -74.44950 962.48315
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|
695.0000 -78.84775 -73.85111 4.99663 2.47409 -74.33417 1038.93082
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|
700.0000 -78.25236 -73.62052 4.63184 2.52172 -73.83438 1005.59084
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|
705.0000 -75.97409 -71.14065 4.83345 2.67899 -72.18373 1165.88161
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|
710.0000 -78.11215 -72.09072 6.02143 2.71822 -71.77204 1218.28293
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|
715.0000 -77.28198 -72.60406 4.67792 2.64528 -72.53761 1114.68842
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|
720.0000 -77.42665 -74.29767 3.12898 2.52245 -73.82671 971.53057
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|
725.0000 -77.15019 -71.11811 6.03207 2.61098 -72.89759 1117.98475
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|
730.0000 -78.53389 -73.13046 5.40343 2.64414 -72.54954 1225.50556
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|
735.0000 -79.29236 -75.49846 3.79390 2.44415 -74.64841 966.99631
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|
740.0000 -79.05278 -74.33657 4.71620 2.49081 -74.15874 993.71636
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745.0000 -78.72202 -73.29773 5.42429 2.52172 -73.83433 1045.26748
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750.0000 -78.19381 -73.04461 5.14920 2.67057 -72.27218 1092.26389
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FREEZING PROCESS: loop number 4 T-loop= 1060.0000000000000
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main_MD> interactions number 4 at Temperature= 1060.0000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 4.28948 0.21462 -1.74787
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force_rgl> df(natom) -3.15970 -1.82029 0.07686
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|
755.0000 -79.13626 -74.26640 4.86986 2.62603 -72.73958 1091.03544
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|
760.0000 -78.32236 -75.12487 3.19750 2.48697 -74.19903 996.05652
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|
765.0000 -78.77126 -74.92028 3.85098 2.34921 -75.64487 899.20825
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770.0000 -78.36057 -73.93507 4.42550 2.48141 -74.25739 994.64406
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|
775.0000 -78.09797 -73.71352 4.38446 2.51595 -73.89488 1024.60044
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|
780.0000 -76.34925 -71.44880 4.90045 2.58284 -73.19287 1048.85636
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|
785.0000 -76.83933 -72.31696 4.52237 2.70320 -71.92964 1145.40986
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|
790.0000 -77.77116 -72.56707 5.20410 2.68213 -72.15079 1148.35190
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|
795.0000 -77.19989 -72.48121 4.71868 2.60890 -72.91935 1082.72811
|
|
800.0000 -77.71912 -73.03162 4.68750 2.57521 -73.27294 1076.32392
|
|
805.0000 -77.27679 -71.81680 5.45999 2.68656 -72.10434 1161.70511
|
|
810.0000 -78.50101 -73.53399 4.96702 2.64702 -72.51928 1203.09099
|
|
815.0000 -78.18415 -74.43989 3.74426 2.55665 -73.46775 1015.66603
|
|
820.0000 -77.44772 -72.52707 4.92066 2.59319 -73.08430 1062.23045
|
|
825.0000 -76.22720 -72.30998 3.91723 2.60059 -73.00661 1117.15551
|
|
830.0000 -78.25299 -72.54866 5.70433 2.69349 -72.03155 1208.23862
|
|
835.0000 -77.38021 -71.29829 6.08191 2.69982 -71.96521 1137.82426
|
|
840.0000 -77.17345 -71.89838 5.27506 2.66779 -72.30132 1110.34060
|
|
845.0000 -77.86894 -72.75543 5.11350 2.57168 -73.31004 1008.56451
|
|
850.0000 -77.55584 -72.53542 5.02043 2.65045 -72.48330 1177.63393
|
|
855.0000 -77.60526 -72.64536 4.95991 2.66477 -72.33297 1119.90595
|
|
860.0000 -77.37312 -73.65572 3.71740 2.59043 -73.11321 1100.13210
|
|
865.0000 -77.41495 -73.09345 4.32150 2.60685 -72.94084 1127.09151
|
|
870.0000 -77.87549 -73.34764 4.52785 2.57708 -73.25336 1042.78488
|
|
875.0000 -76.87154 -72.85855 4.01299 2.53765 -73.66717 1022.33570
|
|
880.0000 -77.03555 -72.14935 4.88620 2.62979 -72.70008 1175.74229
|
|
885.0000 -77.33201 -71.93540 5.39661 2.69535 -72.01209 1192.79609
|
|
890.0000 -76.11674 -70.91306 5.20368 2.77050 -71.22334 1238.77084
|
|
895.0000 -75.35947 -68.09522 7.26425 2.93602 -69.48627 1420.35721
|
|
900.0000 -76.07336 -70.38246 5.69090 2.95884 -69.24674 1399.96957
|
|
905.0000 -76.77085 -72.17093 4.59991 2.72235 -71.72870 1202.36531
|
|
910.0000 -79.14440 -73.19597 5.94844 2.61697 -72.83463 1145.27370
|
|
915.0000 -79.53181 -74.62315 4.90866 2.46759 -74.40245 984.20053
|
|
920.0000 -80.43840 -75.19409 5.24431 2.39915 -75.12071 969.91783
|
|
925.0000 -78.83943 -74.52825 4.31118 2.44689 -74.61973 1039.79553
|
|
930.0000 -77.70790 -73.28596 4.42194 2.50179 -74.04346 1027.27718
|
|
935.0000 -78.35303 -73.77564 4.57739 2.55737 -73.46013 1098.76960
|
|
940.0000 -78.27126 -74.49706 3.77419 2.53035 -73.74379 1074.31558
|
|
945.0000 -80.22938 -75.92150 4.30788 2.39511 -75.16309 922.29906
|
|
950.0000 -77.08883 -73.58176 3.50707 2.40498 -75.05953 936.71129
|
|
955.0000 -78.76419 -73.72613 5.03806 2.51034 -73.95379 1045.26707
|
|
960.0000 -77.81564 -73.30780 4.50784 2.60048 -73.00775 1109.72403
|
|
965.0000 -78.10923 -72.64867 5.46056 2.67061 -72.27176 1138.20580
|
|
970.0000 -78.74840 -74.14094 4.60746 2.49122 -74.15439 997.13296
|
|
975.0000 -77.31120 -72.16149 5.14971 2.62576 -72.74245 1100.17958
|
|
980.0000 -76.65961 -70.28536 6.37425 2.75855 -71.34882 1180.43189
|
|
985.0000 -78.47172 -74.47401 3.99771 2.71419 -71.81434 1201.45832
|
|
990.0000 -78.89726 -72.95227 5.94499 2.56335 -73.39740 1081.94428
|
|
995.0000 -78.28289 -73.73363 4.54927 2.62507 -72.74972 1063.10610
|
|
1000.0000 -77.46764 -73.66019 3.80745 2.57343 -73.29161 1078.13075
|
|
FREEZING PROCESS: loop number 5 T-loop= 1035.0000000000000
|
|
main_MD> interactions number 5 at Temperature= 1035.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.04447 4.75421 -1.37362
|
|
force_rgl> df(natom) 2.07042 -3.84906 -5.86630
|
|
1005.0000 -79.17153 -74.86709 4.30443 2.54708 -73.56817 1084.51754
|
|
1010.0000 -78.02775 -73.50392 4.52384 2.39453 -75.16920 885.93663
|
|
1015.0000 -78.10440 -74.53393 3.57048 2.49003 -74.16688 1016.38112
|
|
1020.0000 -79.16413 -75.20726 3.95687 2.49092 -74.15762 1005.94314
|
|
1025.0000 -78.76976 -75.21285 3.55691 2.31875 -75.96448 872.07361
|
|
1030.0000 -78.68282 -74.99026 3.69255 2.35416 -75.59288 906.17708
|
|
1035.0000 -77.90942 -73.56552 4.34390 2.52869 -73.76113 1051.40825
|
|
1040.0000 -78.63628 -73.72841 4.90788 2.56485 -73.38165 1084.20239
|
|
1045.0000 -78.15988 -73.60273 4.55715 2.47262 -74.34967 1037.91285
|
|
1050.0000 -77.75307 -73.29388 4.45919 2.59699 -73.04434 1138.71704
|
|
1055.0000 -78.85738 -74.32726 4.53013 2.50605 -73.99881 1025.18003
|
|
1060.0000 -77.82627 -73.06068 4.76559 2.55533 -73.48159 1061.47767
|
|
1065.0000 -77.52207 -73.92009 3.60198 2.55552 -73.47965 1068.44344
|
|
1070.0000 -78.51124 -74.26818 4.24306 2.49559 -74.10854 1010.01843
|
|
1075.0000 -79.98771 -75.30471 4.68300 2.41916 -74.91068 1005.22233
|
|
1080.0000 -79.19000 -74.67990 4.51011 2.39325 -75.18269 897.23570
|
|
1085.0000 -79.23996 -75.16278 4.07718 2.42425 -74.85733 928.02128
|
|
1090.0000 -77.53462 -73.29440 4.24022 2.39858 -75.12665 931.29555
|
|
1095.0000 -77.52787 -72.51431 5.01356 2.60438 -72.96685 1103.11188
|
|
1100.0000 -76.43358 -72.16163 4.27194 2.66659 -72.31394 1142.11134
|
|
1105.0000 -78.17523 -73.82075 4.35447 2.61079 -72.89951 1138.40568
|
|
1110.0000 -78.94940 -73.17280 5.77660 2.54815 -73.55694 1035.26260
|
|
1115.0000 -78.51967 -74.38421 4.13546 2.54934 -73.54447 1060.88931
|
|
1120.0000 -78.99462 -75.67798 3.31663 2.46174 -74.46383 1029.28949
|
|
1125.0000 -78.48122 -73.48888 4.99233 2.45160 -74.57022 992.68468
|
|
1130.0000 -77.78036 -72.85264 4.92772 2.50209 -74.04032 1041.65056
|
|
1135.0000 -78.26627 -73.92427 4.34201 2.54868 -73.55140 1040.86944
|
|
1140.0000 -79.31821 -74.76098 4.55724 2.40963 -75.01075 941.04621
|
|
1145.0000 -79.85775 -74.98683 4.87092 2.40621 -75.04666 968.32051
|
|
1150.0000 -79.31024 -75.53983 3.77041 2.37753 -75.34765 918.53122
|
|
1155.0000 -79.03612 -74.84305 4.19307 2.39423 -75.17240 920.24999
|
|
1160.0000 -78.18758 -73.89672 4.29086 2.48488 -74.22093 975.61549
|
|
1165.0000 -77.90511 -72.13468 5.77044 2.63744 -72.61986 1145.30726
|
|
1170.0000 -79.24849 -75.17380 4.07469 2.53266 -73.71951 1073.98128
|
|
1175.0000 -77.56781 -72.03549 5.53232 2.47099 -74.36677 968.24000
|
|
1180.0000 -77.25242 -72.23228 5.02014 2.68347 -72.13679 1089.73233
|
|
1185.0000 -78.33203 -72.42801 5.90403 2.63611 -72.63379 1125.04797
|
|
1190.0000 -77.75148 -72.97934 4.77214 2.55472 -73.48799 1054.66168
|
|
1195.0000 -77.70072 -72.29982 5.40090 2.59641 -73.05044 1124.30102
|
|
1200.0000 -76.78627 -71.74361 5.04266 2.67315 -72.24510 1127.12375
|
|
1205.0000 -77.41721 -72.79195 4.62527 2.61688 -72.83566 1128.28864
|
|
1210.0000 -78.39560 -74.23345 4.16216 2.52565 -73.79311 1026.20425
|
|
1215.0000 -79.53387 -74.94984 4.58403 2.49754 -74.08811 1012.01442
|
|
1220.0000 -78.54018 -73.99169 4.54848 2.55969 -73.43584 1115.22885
|
|
1225.0000 -77.85903 -73.18995 4.66908 2.54174 -73.62426 1048.30759
|
|
1230.0000 -77.48358 -72.72936 4.75423 2.60542 -72.95591 1109.32507
|
|
1235.0000 -76.88895 -71.47802 5.41093 2.62850 -72.71365 1155.23647
|
|
1240.0000 -77.40773 -71.58559 5.82214 2.63536 -72.64167 1096.34878
|
|
1245.0000 -78.56706 -73.82545 4.74162 2.60332 -72.97795 1123.36787
|
|
1250.0000 -79.85766 -75.30824 4.54942 2.44239 -74.66686 950.67433
|
|
FREEZING PROCESS: loop number 6 T-loop= 1010.0000000000000
|
|
main_MD> interactions number 6 at Temperature= 1010.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.00971 -0.06555 -0.00008
|
|
force_rgl> df(natom) -1.08588 -0.74045 7.81827
|
|
1255.0000 -78.18382 -75.11193 3.07189 2.38416 -75.27805 885.86558
|
|
1260.0000 -78.98721 -75.03817 3.94904 2.41689 -74.93450 872.23697
|
|
1265.0000 -78.69386 -74.58682 4.10704 2.43647 -74.72907 918.89603
|
|
1270.0000 -79.94791 -75.61119 4.33673 2.41806 -74.92229 935.81338
|
|
1275.0000 -78.68496 -74.63268 4.05229 2.38733 -75.24478 948.69456
|
|
1280.0000 -77.46026 -73.30466 4.15560 2.50772 -73.98127 991.94084
|
|
1285.0000 -78.62124 -73.90965 4.71158 2.50320 -74.02870 985.24308
|
|
1290.0000 -79.16975 -74.90594 4.26380 2.48137 -74.25782 916.99208
|
|
1295.0000 -78.20417 -74.55764 3.64653 2.41251 -74.98055 932.05578
|
|
1300.0000 -79.13616 -73.83168 5.30448 2.55429 -73.49253 1048.21590
|
|
1305.0000 -77.11091 -73.01112 4.09979 2.56069 -73.42539 1074.59066
|
|
1310.0000 -78.03686 -73.85784 4.17903 2.55322 -73.50373 1012.17043
|
|
1315.0000 -78.19143 -73.12235 5.06908 2.54787 -73.55987 1013.94449
|
|
1320.0000 -79.06403 -74.44756 4.61647 2.43653 -74.72845 949.30289
|
|
1325.0000 -78.65456 -74.19059 4.46397 2.48824 -74.18567 1039.48937
|
|
1330.0000 -78.38050 -74.37046 4.01003 2.44200 -74.67102 946.14860
|
|
1335.0000 -78.19088 -73.60875 4.58212 2.50524 -74.00732 992.99890
|
|
1340.0000 -77.38005 -71.72845 5.65160 2.61247 -72.88191 1106.71348
|
|
1345.0000 -76.76607 -72.82998 3.93609 2.62396 -72.76134 1094.14196
|
|
1350.0000 -77.39859 -72.55729 4.84130 2.55888 -73.44435 1013.25169
|
|
1355.0000 -76.06075 -71.25935 4.80140 2.62673 -72.73223 1062.49528
|
|
1360.0000 -78.58251 -74.04593 4.53657 2.62276 -72.77388 1110.66926
|
|
1365.0000 -78.08876 -73.54167 4.54710 2.51690 -73.88497 997.00973
|
|
1370.0000 -79.63587 -73.95044 5.68543 2.57972 -73.22562 1080.65280
|
|
1375.0000 -78.05644 -73.42414 4.63230 2.58597 -73.16005 1087.56607
|
|
1380.0000 -76.96200 -73.07921 3.88279 2.66863 -72.29254 1156.83481
|
|
1385.0000 -78.17702 -72.69556 5.48146 2.61792 -72.82473 1100.15158
|
|
1390.0000 -78.98552 -73.95644 5.02908 2.59658 -73.04867 1110.03446
|
|
1395.0000 -78.51281 -74.41297 4.09984 2.50132 -74.04845 1002.39551
|
|
1400.0000 -78.14851 -73.04998 5.09853 2.55295 -73.50659 1079.07554
|
|
1405.0000 -78.03528 -73.28352 4.75176 2.56874 -73.34088 1095.64156
|
|
1410.0000 -78.68226 -73.56906 5.11320 2.64336 -72.55772 1119.08288
|
|
1415.0000 -78.83848 -74.42722 4.41127 2.51716 -73.88218 1016.08058
|
|
1420.0000 -79.52231 -75.41757 4.10474 2.44302 -74.66033 1007.73587
|
|
1425.0000 -78.52949 -74.25614 4.27334 2.43359 -74.75927 973.30063
|
|
1430.0000 -79.28254 -74.43480 4.84774 2.44425 -74.64741 969.31822
|
|
1435.0000 -77.91002 -73.51939 4.39064 2.54995 -73.53811 1096.98267
|
|
1440.0000 -78.39679 -75.67791 2.71888 2.44099 -74.68157 948.02686
|
|
1445.0000 -79.16390 -74.91846 4.24544 2.38961 -75.22085 896.50035
|
|
1450.0000 -78.59095 -75.14475 3.44621 2.45339 -74.55143 941.32879
|
|
1455.0000 -79.27549 -75.13688 4.13861 2.42979 -74.79914 985.48891
|
|
1460.0000 -79.23358 -73.82750 5.40608 2.45732 -74.51019 1026.37857
|
|
1465.0000 -78.83750 -74.20506 4.63244 2.53278 -73.71830 1046.69575
|
|
1470.0000 -78.51156 -73.52995 4.98161 2.52020 -73.85027 1035.37263
|
|
1475.0000 -78.05489 -73.48422 4.57067 2.62019 -72.80088 1103.34447
|
|
1480.0000 -79.12794 -75.06593 4.06201 2.49916 -74.07106 996.82361
|
|
1485.0000 -78.62221 -73.82273 4.79948 2.45052 -74.58155 958.21559
|
|
1490.0000 -78.57493 -74.29881 4.27612 2.49136 -74.15294 1027.13510
|
|
1495.0000 -77.34882 -72.72101 4.62781 2.53105 -73.73638 992.32309
|
|
1500.0000 -78.07417 -73.76464 4.30954 2.60256 -72.98588 1077.47331
|
|
FREEZING PROCESS: loop number 7 T-loop= 985.00000000000000
|
|
main_MD> interactions number 7 at Temperature= 985.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.13821 -1.14107 0.08437
|
|
force_rgl> df(natom) -0.31760 -1.75934 0.65035
|
|
1505.0000 -78.41964 -74.09388 4.32576 2.53848 -73.65847 1004.15477
|
|
1510.0000 -78.33113 -74.42255 3.90858 2.52519 -73.79788 1022.75124
|
|
1515.0000 -79.69830 -75.35109 4.34721 2.38360 -75.28389 926.25010
|
|
1520.0000 -79.74545 -74.49618 5.24928 2.40517 -75.05750 945.62804
|
|
1525.0000 -79.26295 -74.21096 5.05199 2.46650 -74.41388 1012.72119
|
|
1530.0000 -79.43704 -75.26444 4.17260 2.41566 -74.94744 938.43397
|
|
1535.0000 -78.30028 -73.80096 4.49931 2.45588 -74.52538 971.86143
|
|
1540.0000 -79.19888 -74.73288 4.46600 2.49963 -74.06615 1015.68117
|
|
1545.0000 -77.84951 -73.18354 4.66597 2.45863 -74.49652 1015.15155
|
|
1550.0000 -78.58905 -72.92071 5.66834 2.60757 -72.93335 1100.04936
|
|
1555.0000 -78.26151 -73.34395 4.91756 2.58692 -73.15008 1082.21235
|
|
1560.0000 -77.90252 -74.02623 3.87629 2.49991 -74.06328 1002.78072
|
|
1565.0000 -77.94548 -72.98245 4.96303 2.63291 -72.66741 1166.18859
|
|
1570.0000 -79.48325 -74.66944 4.81381 2.52311 -73.81975 982.03300
|
|
1575.0000 -78.65898 -73.65384 5.00514 2.42468 -74.85275 965.06212
|
|
1580.0000 -78.02244 -73.02464 4.99779 2.62733 -72.72593 1141.32387
|
|
1585.0000 -77.62069 -73.41166 4.20903 2.53701 -73.67388 1028.84820
|
|
1590.0000 -78.04855 -73.47605 4.57250 2.52646 -73.78464 996.81034
|
|
1595.0000 -79.90127 -73.94616 5.95511 2.49765 -74.08690 1055.86347
|
|
1600.0000 -78.28858 -73.21972 5.06886 2.52411 -73.80924 1051.08416
|
|
1605.0000 -78.48223 -74.39611 4.08611 2.48811 -74.18702 989.47477
|
|
1610.0000 -78.70776 -74.39254 4.31522 2.51627 -73.89156 1069.29511
|
|
1615.0000 -79.44485 -74.62430 4.82054 2.46289 -74.45171 1030.30399
|
|
1620.0000 -78.26914 -73.70425 4.56489 2.48953 -74.17222 1002.34775
|
|
1625.0000 -78.43150 -74.46861 3.96289 2.50437 -74.01642 985.60126
|
|
1630.0000 -78.29245 -73.55276 4.73970 2.52378 -73.81273 988.11129
|
|
1635.0000 -79.18588 -75.05225 4.13363 2.49727 -74.09094 972.33233
|
|
1640.0000 -78.94308 -74.40402 4.53906 2.45541 -74.53029 985.04829
|
|
1645.0000 -77.77141 -72.60612 5.16529 2.58308 -73.19037 1097.63605
|
|
1650.0000 -78.09477 -73.80657 4.28820 2.60252 -72.98637 1074.99915
|
|
1655.0000 -78.70273 -73.99635 4.70638 2.53601 -73.68433 1093.08680
|
|
1660.0000 -78.48569 -73.91351 4.57218 2.51450 -73.91010 1042.27863
|
|
1665.0000 -78.98482 -75.03895 3.94587 2.44461 -74.64357 985.44429
|
|
1670.0000 -79.34991 -75.38965 3.96026 2.39026 -75.21399 930.15612
|
|
1675.0000 -79.51772 -74.31631 5.20140 2.39571 -75.15677 947.19281
|
|
1680.0000 -77.86120 -73.62974 4.23146 2.51296 -73.92631 1041.39364
|
|
1685.0000 -78.65310 -73.65131 5.00178 2.56704 -73.35875 1044.98779
|
|
1690.0000 -79.54181 -75.68825 3.85357 2.48282 -74.24256 988.97114
|
|
1695.0000 -79.63419 -74.66462 4.96957 2.43353 -74.75992 929.75789
|
|
1700.0000 -80.55336 -76.61433 3.93903 2.32646 -75.88362 843.22076
|
|
1705.0000 -78.76904 -74.26030 4.50875 2.38452 -75.27428 939.07118
|
|
1710.0000 -79.95654 -75.60545 4.35109 2.38216 -75.29906 906.15846
|
|
1715.0000 -79.47802 -76.32220 3.15582 2.33823 -75.76003 869.41870
|
|
1720.0000 -78.99887 -74.40459 4.59427 2.39326 -75.18248 908.55911
|
|
1725.0000 -77.54485 -72.85467 4.69017 2.56688 -73.36042 1109.59398
|
|
1730.0000 -78.58089 -74.26268 4.31822 2.63876 -72.60600 1091.89706
|
|
1735.0000 -78.64284 -74.69634 3.94650 2.49750 -74.08856 1002.70238
|
|
1740.0000 -79.68572 -75.35035 4.33537 2.35907 -75.54140 920.28226
|
|
1745.0000 -80.00471 -76.06390 3.94081 2.34194 -75.72119 906.82359
|
|
1750.0000 -79.86957 -76.00645 3.86312 2.38202 -75.30051 901.30682
|
|
FREEZING PROCESS: loop number 8 T-loop= 960.00000000000000
|
|
main_MD> interactions number 8 at Temperature= 960.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.10131 -2.45782 -3.26296
|
|
force_rgl> df(natom) 3.71337 -2.30252 -0.19489
|
|
1755.0000 -79.18188 -75.84229 3.33959 2.32459 -75.90321 869.41091
|
|
1760.0000 -78.59854 -75.52794 3.07060 2.34709 -75.66708 882.96925
|
|
1765.0000 -78.73400 -74.61188 4.12212 2.45928 -74.48968 914.12326
|
|
1770.0000 -78.06877 -74.44631 3.62246 2.50030 -74.05915 1036.82036
|
|
1775.0000 -78.54345 -74.59304 3.95041 2.47683 -74.30545 995.14663
|
|
1780.0000 -78.76367 -75.04614 3.71753 2.37552 -75.36874 910.62642
|
|
1785.0000 -78.48445 -74.72409 3.76036 2.38199 -75.30078 911.50179
|
|
1790.0000 -79.91317 -75.81832 4.09486 2.38855 -75.23197 937.71424
|
|
1795.0000 -79.10062 -74.94250 4.15812 2.39417 -75.17298 929.47161
|
|
1800.0000 -78.67778 -74.51668 4.16110 2.48838 -74.18425 956.17372
|
|
1805.0000 -77.61837 -73.97859 3.63979 2.45439 -74.54097 952.24926
|
|
1810.0000 -78.32688 -74.01436 4.31251 2.51224 -73.93385 1013.78356
|
|
1815.0000 -79.73005 -76.07911 3.65094 2.42537 -74.84556 931.77946
|
|
1820.0000 -77.78852 -72.73817 5.05035 2.47753 -74.29808 1027.79602
|
|
1825.0000 -78.14538 -73.46489 4.68050 2.57953 -73.22763 1102.06340
|
|
1830.0000 -77.10570 -72.74430 4.36140 2.57763 -73.24761 1048.66812
|
|
1835.0000 -77.68511 -73.53723 4.14787 2.55853 -73.44801 1044.20825
|
|
1840.0000 -79.02337 -73.81616 5.20720 2.47191 -74.35711 1005.30726
|
|
1845.0000 -78.33119 -73.84442 4.48677 2.52679 -73.78109 1058.16124
|
|
1850.0000 -78.40889 -72.97498 5.43391 2.53695 -73.67450 1059.79630
|
|
1855.0000 -79.04504 -74.11514 4.92990 2.55507 -73.48435 1072.39351
|
|
1860.0000 -78.17458 -73.79935 4.37523 2.52919 -73.75592 1082.19113
|
|
1865.0000 -78.33979 -73.56237 4.77743 2.49368 -74.12858 987.29948
|
|
1870.0000 -78.74643 -74.26090 4.48553 2.46964 -74.38092 939.88382
|
|
1875.0000 -78.80190 -74.11705 4.68485 2.49628 -74.10134 1003.24708
|
|
1880.0000 -80.09992 -75.85075 4.24917 2.34131 -75.72772 836.65251
|
|
1885.0000 -79.86086 -75.55997 4.30089 2.36463 -75.48304 911.00312
|
|
1890.0000 -78.98229 -74.98002 4.00228 2.34095 -75.73156 906.33081
|
|
1895.0000 -78.89868 -73.93359 4.96508 2.51826 -73.87065 1046.27218
|
|
1900.0000 -79.91493 -75.62037 4.29456 2.42752 -74.82293 919.79464
|
|
1905.0000 -77.90120 -73.86364 4.03755 2.44396 -74.65046 982.33880
|
|
1910.0000 -77.93362 -74.17767 3.75595 2.50919 -73.96587 1011.50129
|
|
1915.0000 -78.78727 -74.59489 4.19238 2.45927 -74.48978 959.42353
|
|
1920.0000 -78.19839 -73.60596 4.59242 2.47453 -74.32957 1027.30057
|
|
1925.0000 -78.85981 -73.65658 5.20323 2.54987 -73.53889 1068.07354
|
|
1930.0000 -76.44530 -72.09731 4.34799 2.57697 -73.25450 1111.99153
|
|
1935.0000 -76.20805 -71.93075 4.27730 2.70637 -71.89646 1131.14574
|
|
1940.0000 -78.33756 -72.56968 5.76788 2.71465 -71.80950 1151.56139
|
|
1945.0000 -78.36411 -73.78366 4.58045 2.59205 -73.09624 1065.22988
|
|
1950.0000 -78.91467 -74.65036 4.26431 2.45510 -74.53347 1022.81028
|
|
1955.0000 -79.83579 -75.79114 4.04465 2.38846 -75.23294 902.77950
|
|
1960.0000 -79.26982 -75.47737 3.79245 2.34371 -75.70258 893.00946
|
|
1965.0000 -79.94803 -75.51124 4.43678 2.36897 -75.43747 949.29022
|
|
1970.0000 -79.39778 -75.72801 3.66977 2.35396 -75.59501 886.19211
|
|
1975.0000 -78.71065 -75.48642 3.22423 2.37125 -75.41355 889.77070
|
|
1980.0000 -79.55935 -76.35219 3.20717 2.34736 -75.66429 813.08795
|
|
1985.0000 -80.12701 -76.44976 3.67725 2.28556 -76.31282 849.32910
|
|
1990.0000 -78.68405 -73.61084 5.07321 2.41847 -74.91798 972.32527
|
|
1995.0000 -77.84744 -72.63207 5.21537 2.57078 -73.31947 1112.70556
|
|
2000.0000 -77.16886 -72.60783 4.56103 2.64093 -72.58322 1138.43805
|
|
FREEZING PROCESS: loop number 9 T-loop= 935.00000000000000
|
|
main_MD> interactions number 9 at Temperature= 935.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.06494 -0.33016 -3.83608
|
|
force_rgl> df(natom) -1.02982 6.09384 -4.17896
|
|
2005.0000 -78.91058 -74.67368 4.23690 2.55737 -73.46020 988.18027
|
|
2010.0000 -78.29268 -74.05200 4.24068 2.47383 -74.33698 977.92766
|
|
2015.0000 -78.06515 -73.83236 4.23279 2.53980 -73.64455 1000.69218
|
|
2020.0000 -78.50884 -74.10920 4.39964 2.54068 -73.63536 1043.92808
|
|
2025.0000 -77.53169 -73.90568 3.62601 2.55925 -73.44045 1030.78595
|
|
2030.0000 -77.83455 -73.46405 4.37050 2.54080 -73.63405 980.47831
|
|
2035.0000 -79.02793 -74.52927 4.49865 2.54908 -73.54716 1081.32129
|
|
2040.0000 -78.15575 -73.58983 4.56593 2.44530 -74.63632 1004.68135
|
|
2045.0000 -77.11948 -73.48376 3.63571 2.55118 -73.52516 1020.61516
|
|
2050.0000 -78.90708 -74.51184 4.39524 2.54101 -73.63185 1017.09712
|
|
2055.0000 -78.20511 -72.29738 5.90773 2.53879 -73.65519 1011.35828
|
|
2060.0000 -77.30235 -73.22266 4.07970 2.59207 -73.09598 1059.07491
|
|
2065.0000 -79.24055 -75.52861 3.71194 2.47626 -74.31148 949.84968
|
|
2070.0000 -78.78423 -74.28831 4.49591 2.39296 -75.18569 920.02453
|
|
2075.0000 -78.07666 -73.87802 4.19864 2.44364 -74.65376 948.34048
|
|
2080.0000 -78.80710 -73.21759 5.58952 2.56851 -73.34332 1074.98864
|
|
2085.0000 -78.68502 -74.54080 4.14422 2.48939 -74.17365 1025.13637
|
|
2090.0000 -80.12613 -75.58322 4.54291 2.35876 -75.54465 889.97694
|
|
2095.0000 -78.72958 -74.31016 4.41943 2.36941 -75.43286 876.73164
|
|
2100.0000 -79.15088 -74.08667 5.06421 2.48928 -74.17479 1014.83808
|
|
2105.0000 -78.31339 -73.63757 4.67582 2.57810 -73.24267 1066.51329
|
|
2110.0000 -77.95306 -72.41809 5.53497 2.64849 -72.50389 1127.63222
|
|
2115.0000 -78.10667 -73.96278 4.14389 2.52932 -73.75457 1053.69097
|
|
2120.0000 -78.86132 -73.47531 5.38601 2.52876 -73.76050 1047.40484
|
|
2125.0000 -79.46184 -75.58457 3.87726 2.45882 -74.49451 967.27285
|
|
2130.0000 -79.74560 -75.54861 4.19700 2.37340 -75.39093 874.90840
|
|
2135.0000 -79.88378 -74.90942 4.97436 2.41740 -74.92916 930.83921
|
|
2140.0000 -79.31345 -73.99630 5.31715 2.45400 -74.54506 983.18944
|
|
2145.0000 -77.39051 -73.96799 3.42252 2.52409 -73.80944 1033.16564
|
|
2150.0000 -78.98300 -73.87475 5.10825 2.54402 -73.60026 1034.96504
|
|
2155.0000 -78.18405 -72.93250 5.25156 2.53707 -73.67325 1091.05103
|
|
2160.0000 -78.88335 -74.21393 4.66942 2.59728 -73.04131 1081.34972
|
|
2165.0000 -78.72602 -74.36614 4.35988 2.45663 -74.51747 954.76203
|
|
2170.0000 -79.31697 -75.56588 3.75110 2.39559 -75.15810 932.52933
|
|
2175.0000 -80.16435 -76.18043 3.98392 2.32086 -75.94237 866.74437
|
|
2180.0000 -79.18754 -75.10459 4.08295 2.33394 -75.80508 883.59022
|
|
2185.0000 -79.89038 -75.78811 4.10228 2.37503 -75.37384 917.19923
|
|
2190.0000 -78.82101 -75.22653 3.59448 2.40014 -75.11036 926.58990
|
|
2195.0000 -79.38969 -75.44853 3.94116 2.39705 -75.14280 929.42304
|
|
2200.0000 -79.99713 -75.13327 4.86387 2.37967 -75.32518 946.47848
|
|
2205.0000 -79.07882 -74.08202 4.99679 2.43840 -74.70883 1042.88670
|
|
2210.0000 -79.54012 -75.85226 3.68785 2.37778 -75.34501 892.08100
|
|
2215.0000 -78.77829 -74.75727 4.02102 2.40259 -75.08463 943.18564
|
|
2220.0000 -78.67846 -73.30512 5.37334 2.43110 -74.78541 914.01422
|
|
2225.0000 -78.72115 -74.85067 3.87048 2.58361 -73.18480 1097.73187
|
|
2230.0000 -79.42543 -75.24465 4.18078 2.37953 -75.32662 932.00036
|
|
2235.0000 -80.10083 -75.66389 4.43693 2.38473 -75.27209 920.89563
|
|
2240.0000 -79.23171 -75.32623 3.90548 2.35584 -75.57528 876.07073
|
|
2245.0000 -79.75571 -76.42049 3.33522 2.27157 -76.45973 779.99268
|
|
2250.0000 -79.97005 -76.41800 3.55205 2.25991 -76.58208 749.65635
|
|
FREEZING PROCESS: loop number 10 T-loop= 910.00000000000000
|
|
main_MD> interactions number 10 at Temperature= 910.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.12973 -5.73715 0.15358
|
|
force_rgl> df(natom) 1.34567 -0.76837 2.07193
|
|
2255.0000 -80.05446 -75.92186 4.13259 2.33445 -75.79970 878.26909
|
|
2260.0000 -79.14544 -75.70746 3.43797 2.40321 -75.07806 925.44086
|
|
2265.0000 -79.78271 -75.47223 4.31048 2.36461 -75.48318 890.74884
|
|
2270.0000 -79.25392 -74.75935 4.49458 2.43144 -74.78180 996.33612
|
|
2275.0000 -78.63202 -74.92892 3.70310 2.42495 -74.84990 942.62913
|
|
2280.0000 -77.96555 -72.50770 5.45785 2.41361 -74.96896 943.23919
|
|
2285.0000 -79.37104 -74.33266 5.03839 2.57672 -73.25713 1178.36473
|
|
2290.0000 -79.09701 -74.90595 4.19106 2.44057 -74.68604 987.67853
|
|
2295.0000 -79.44109 -74.84918 4.59192 2.41010 -75.00577 947.01238
|
|
2300.0000 -79.08788 -75.05094 4.03694 2.39505 -75.16372 924.27691
|
|
2305.0000 -80.16226 -76.98151 3.18074 2.32472 -75.90186 883.80366
|
|
2310.0000 -79.25362 -74.99870 4.25492 2.35054 -75.63092 871.39970
|
|
2315.0000 -79.44845 -74.44512 5.00333 2.46566 -74.42268 954.63055
|
|
2320.0000 -79.76531 -74.71129 5.05402 2.46887 -74.38901 975.64765
|
|
2325.0000 -79.41154 -76.10857 3.30297 2.36440 -75.48546 893.73895
|
|
2330.0000 -80.16996 -76.21013 3.95983 2.23623 -76.83060 828.98577
|
|
2335.0000 -80.27661 -76.56193 3.71467 2.27698 -76.40288 862.81546
|
|
2340.0000 -80.28430 -76.21342 4.07088 2.27303 -76.44440 821.19417
|
|
2345.0000 -79.38793 -75.73637 3.65156 2.29140 -76.25154 842.75996
|
|
2350.0000 -78.79839 -75.49749 3.30090 2.31139 -76.04174 882.59079
|
|
2355.0000 -80.74110 -76.70406 4.03704 2.29921 -76.16955 843.69713
|
|
2360.0000 -80.63035 -76.22797 4.40238 2.25303 -76.65426 786.09382
|
|
2365.0000 -79.13669 -75.01666 4.12003 2.32955 -75.85116 826.96565
|
|
2370.0000 -80.21043 -76.71943 3.49100 2.33128 -75.83305 862.95472
|
|
2375.0000 -80.05986 -76.87474 3.18513 2.27361 -76.43825 840.12593
|
|
2380.0000 -79.20377 -75.50496 3.69881 2.29254 -76.23958 807.17244
|
|
2385.0000 -80.13186 -76.12289 4.00897 2.33664 -75.77680 877.92949
|
|
2390.0000 -79.89046 -74.93909 4.95137 2.32963 -75.85030 857.92540
|
|
2395.0000 -79.83903 -76.10433 3.73470 2.39016 -75.21507 911.25503
|
|
2400.0000 -79.28626 -75.54045 3.74582 2.29366 -76.22789 867.31531
|
|
2405.0000 -78.25756 -74.92747 3.33009 2.36254 -75.50498 920.85747
|
|
2410.0000 -79.48813 -74.42482 5.06332 2.46485 -74.43115 961.33376
|
|
2415.0000 -77.04289 -71.94240 5.10049 2.61061 -72.90140 1060.11753
|
|
2420.0000 -78.36874 -74.74494 3.62380 2.58413 -73.17935 1083.94795
|
|
2425.0000 -80.48449 -76.16849 4.31600 2.35852 -75.54714 883.65313
|
|
2430.0000 -80.11986 -76.23356 3.88629 2.33297 -75.81530 884.72434
|
|
2435.0000 -78.97334 -75.69491 3.27843 2.31244 -76.03079 834.74468
|
|
2440.0000 -79.89946 -75.11896 4.78050 2.38754 -75.24262 924.40656
|
|
2445.0000 -78.75787 -74.65487 4.10301 2.39741 -75.13897 944.46070
|
|
2450.0000 -79.38572 -75.03951 4.34620 2.41575 -74.94647 954.57910
|
|
2455.0000 -79.06304 -74.87199 4.19105 2.43367 -74.75838 989.75542
|
|
2460.0000 -79.13058 -74.98131 4.14927 2.41582 -74.94579 955.87101
|
|
2465.0000 -79.26249 -75.40246 3.86003 2.38971 -75.21979 922.76443
|
|
2470.0000 -80.37442 -76.67623 3.69819 2.32131 -75.93765 879.99914
|
|
2475.0000 -79.13946 -74.69550 4.44396 2.31332 -76.02146 884.28702
|
|
2480.0000 -79.42079 -75.30939 4.11140 2.41444 -74.96029 974.11191
|
|
2485.0000 -79.81086 -75.84397 3.96689 2.41596 -74.94433 960.86251
|
|
2490.0000 -80.10823 -76.59124 3.51699 2.29705 -76.19227 845.45644
|
|
2495.0000 -78.37985 -74.41279 3.96706 2.36209 -75.50963 913.79938
|
|
2500.0000 -79.62327 -75.30743 4.31584 2.40501 -75.05925 942.56622
|
|
FREEZING PROCESS: loop number 11 T-loop= 885.00000000000000
|
|
main_MD> interactions number 11 at Temperature= 885.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.99768 -2.24617 -1.87081
|
|
force_rgl> df(natom) 2.76615 -0.38696 -1.35149
|
|
2505.0000 -80.66712 -76.91547 3.75165 2.33690 -75.77403 835.73224
|
|
2510.0000 -79.95309 -76.09268 3.86041 2.29190 -76.24632 845.33923
|
|
2515.0000 -80.87534 -77.27020 3.60514 2.23657 -76.82702 794.73829
|
|
2520.0000 -78.83622 -75.53262 3.30361 2.27912 -76.38046 826.84423
|
|
2525.0000 -78.59412 -74.28189 4.31223 2.39270 -75.18836 913.93810
|
|
2530.0000 -79.24356 -75.68374 3.55982 2.36392 -75.49045 897.60833
|
|
2535.0000 -78.22566 -74.56974 3.65592 2.40203 -75.09051 904.30046
|
|
2540.0000 -79.35971 -75.21873 4.14099 2.45462 -74.53854 932.95246
|
|
2545.0000 -78.56843 -74.41402 4.15440 2.39201 -75.19567 909.49599
|
|
2550.0000 -78.04688 -73.69671 4.35016 2.50551 -74.00443 962.06787
|
|
2555.0000 -78.56020 -74.24506 4.31515 2.51969 -73.85562 954.62275
|
|
2560.0000 -77.61523 -73.68023 3.93500 2.50325 -74.02820 1003.53499
|
|
2565.0000 -78.65734 -73.97882 4.67851 2.48284 -74.24243 1008.22957
|
|
2570.0000 -77.37415 -73.24044 4.13370 2.54858 -73.55242 1002.15737
|
|
2575.0000 -78.82491 -75.19990 3.62501 2.46940 -74.38346 946.40196
|
|
2580.0000 -77.77068 -74.18865 3.58203 2.47887 -74.28403 993.42193
|
|
2585.0000 -79.36500 -75.71413 3.65087 2.39022 -75.21449 882.76370
|
|
2590.0000 -79.80380 -75.15908 4.64471 2.42739 -74.82435 953.49478
|
|
2595.0000 -79.90245 -76.06600 3.83645 2.41051 -75.00154 1008.96769
|
|
2600.0000 -79.63426 -76.02923 3.60503 2.24051 -76.78569 766.69403
|
|
2605.0000 -80.41961 -76.59784 3.82177 2.27156 -76.45974 804.06202
|
|
2610.0000 -79.39027 -76.10940 3.28087 2.30655 -76.09254 820.25456
|
|
2615.0000 -81.14215 -77.54687 3.59528 2.23017 -76.89419 786.06838
|
|
2620.0000 -80.69216 -77.78288 2.90928 2.17956 -77.42532 743.43267
|
|
2625.0000 -80.14757 -77.33467 2.81290 2.16426 -77.58596 771.27974
|
|
2630.0000 -79.92859 -76.23215 3.69644 2.30315 -76.12829 850.34709
|
|
2635.0000 -79.27273 -75.59737 3.67536 2.29052 -76.26083 822.87930
|
|
2640.0000 -80.08850 -75.77285 4.31565 2.33425 -75.80183 869.18777
|
|
2645.0000 -78.74404 -75.34554 3.39850 2.36964 -75.43038 919.45614
|
|
2650.0000 -79.81766 -76.66883 3.14883 2.31946 -75.95707 893.48322
|
|
2655.0000 -80.16250 -76.83116 3.33134 2.25027 -76.68318 795.85316
|
|
2660.0000 -79.80587 -76.22203 3.58384 2.27318 -76.44275 772.50054
|
|
2665.0000 -79.49906 -75.63680 3.86227 2.31251 -76.03003 878.53266
|
|
2670.0000 -79.52968 -75.31991 4.20977 2.34898 -75.64731 915.78801
|
|
2675.0000 -79.77188 -75.71161 4.06027 2.34233 -75.71703 838.43533
|
|
2680.0000 -79.13112 -75.21177 3.91934 2.29462 -76.21777 819.21567
|
|
2685.0000 -79.32076 -76.58351 2.73725 2.31157 -76.03986 859.61609
|
|
2690.0000 -79.32046 -75.77830 3.54216 2.27885 -76.38326 834.78078
|
|
2695.0000 -79.73314 -75.90328 3.82986 2.29632 -76.19992 844.49186
|
|
2700.0000 -78.06979 -74.64401 3.42578 2.44165 -74.67468 940.66548
|
|
2705.0000 -79.04503 -74.97931 4.06572 2.44635 -74.62538 962.55764
|
|
2710.0000 -79.90900 -76.47951 3.42949 2.39328 -75.18235 879.23491
|
|
2715.0000 -79.56229 -75.41200 4.15029 2.33951 -75.74665 893.41770
|
|
2720.0000 -79.55783 -75.53743 4.02040 2.38933 -75.22376 934.49923
|
|
2725.0000 -80.08674 -76.83716 3.24959 2.29572 -76.20623 794.71387
|
|
2730.0000 -79.27440 -75.33344 3.94096 2.28194 -76.35083 813.16329
|
|
2735.0000 -78.90946 -74.41123 4.49822 2.42943 -74.80292 929.95447
|
|
2740.0000 -79.12425 -75.00766 4.11660 2.31270 -76.02802 864.66554
|
|
2745.0000 -79.46425 -75.85223 3.61202 2.36564 -75.47239 843.17078
|
|
2750.0000 -79.50288 -75.33735 4.16554 2.33928 -75.74904 839.94960
|
|
FREEZING PROCESS: loop number 12 T-loop= 860.00000000000000
|
|
main_MD> interactions number 12 at Temperature= 860.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 4.16527 -2.46711 1.42838
|
|
force_rgl> df(natom) 2.41073 1.62001 -1.71208
|
|
2755.0000 -77.87932 -73.63107 4.24825 2.44496 -74.63995 954.40418
|
|
2760.0000 -78.75095 -74.65737 4.09358 2.44793 -74.60875 959.09806
|
|
2765.0000 -78.60737 -75.30294 3.30443 2.43398 -74.75518 947.38930
|
|
2770.0000 -79.66001 -75.66373 3.99628 2.36302 -75.49992 865.61010
|
|
2775.0000 -78.21778 -74.24512 3.97267 2.39039 -75.21268 902.77055
|
|
2780.0000 -78.24838 -73.45693 4.79145 2.51065 -73.95053 984.09942
|
|
2785.0000 -79.31618 -75.27794 4.03824 2.43173 -74.77883 937.68715
|
|
2790.0000 -80.16000 -76.59368 3.56632 2.28944 -76.27211 844.02155
|
|
2795.0000 -79.50126 -76.06404 3.43723 2.26112 -76.56931 829.34491
|
|
2800.0000 -79.08841 -75.92075 3.16766 2.31741 -75.97860 836.28077
|
|
2805.0000 -79.90353 -75.45273 4.45080 2.30620 -76.09622 784.92973
|
|
2810.0000 -79.94930 -76.48958 3.45972 2.28503 -76.31843 832.77995
|
|
2815.0000 -78.67626 -74.95515 3.72111 2.37316 -75.39344 882.08426
|
|
2820.0000 -79.86614 -75.40481 4.46133 2.38551 -75.26392 958.25378
|
|
2825.0000 -80.27670 -75.92148 4.35521 2.30509 -76.10784 807.92772
|
|
2830.0000 -80.36628 -77.58352 2.78276 2.24180 -76.77211 782.54094
|
|
2835.0000 -80.29619 -75.90463 4.39156 2.26613 -76.51675 769.34797
|
|
2840.0000 -78.93962 -75.83375 3.10587 2.27842 -76.38775 815.64695
|
|
2845.0000 -80.16925 -76.97902 3.19022 2.28801 -76.28715 840.61314
|
|
2850.0000 -80.70519 -76.85022 3.85497 2.25311 -76.65340 801.49109
|
|
2855.0000 -78.81553 -74.82791 3.98762 2.31466 -76.00750 868.84401
|
|
2860.0000 -78.88679 -74.46269 4.42410 2.44409 -74.64905 941.22588
|
|
2865.0000 -78.21014 -74.04490 4.16524 2.42182 -74.88276 917.06636
|
|
2870.0000 -79.40552 -75.85602 3.54949 2.42875 -74.81003 884.77942
|
|
2875.0000 -79.97479 -76.61216 3.36263 2.31519 -76.00190 837.02824
|
|
2880.0000 -79.96327 -75.76450 4.19877 2.30348 -76.12475 833.93849
|
|
2885.0000 -79.29502 -75.42440 3.87062 2.33153 -75.83041 839.12939
|
|
2890.0000 -79.74175 -75.64139 4.10036 2.36014 -75.53015 909.03909
|
|
2895.0000 -79.52244 -75.65055 3.87189 2.33763 -75.76634 857.99591
|
|
2900.0000 -79.90296 -76.25070 3.65226 2.36000 -75.53165 885.78403
|
|
2905.0000 -80.25737 -77.47511 2.78227 2.22453 -76.95336 779.23180
|
|
2910.0000 -80.75966 -77.64004 3.11962 2.17361 -77.48783 753.03756
|
|
2915.0000 -80.48754 -76.27386 4.21368 2.27955 -76.37594 810.23628
|
|
2920.0000 -80.87182 -77.07919 3.79263 2.21978 -77.00327 784.60447
|
|
2925.0000 -80.29121 -77.13136 3.15985 2.23090 -76.88655 761.41834
|
|
2930.0000 -79.38647 -76.46739 2.91907 2.31264 -76.02863 857.71505
|
|
2935.0000 -80.15346 -76.01337 4.14009 2.32167 -75.93391 835.29380
|
|
2940.0000 -79.88390 -76.04796 3.83594 2.30762 -76.08134 881.37700
|
|
2945.0000 -80.26496 -77.08610 3.17886 2.27659 -76.40703 831.09640
|
|
2950.0000 -79.93053 -76.52145 3.40909 2.25079 -76.67773 819.69428
|
|
2955.0000 -80.47967 -77.74375 2.73592 2.17807 -77.44096 750.78194
|
|
2960.0000 -80.22046 -76.97796 3.24249 2.21103 -77.09509 751.17716
|
|
2965.0000 -79.34365 -74.79696 4.54669 2.29419 -76.22223 864.49022
|
|
2970.0000 -78.74762 -74.91608 3.83154 2.47908 -74.28181 983.13226
|
|
2975.0000 -79.78990 -76.51515 3.27475 2.31439 -76.01032 843.32752
|
|
2980.0000 -80.73704 -76.47817 4.25887 2.24661 -76.72163 823.59661
|
|
2985.0000 -79.43940 -76.00867 3.43073 2.26838 -76.49318 817.27847
|
|
2990.0000 -80.18788 -76.45873 3.72914 2.34886 -75.64850 867.15330
|
|
2995.0000 -79.73410 -75.84930 3.88480 2.29329 -76.23170 881.65937
|
|
3000.0000 -80.29753 -76.76622 3.53131 2.32844 -75.86285 878.25365
|
|
FREEZING PROCESS: loop number 13 T-loop= 835.00000000000000
|
|
main_MD> interactions number 13 at Temperature= 835.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.08473 -0.82272 -2.37254
|
|
force_rgl> df(natom) -1.83140 2.03420 -1.28592
|
|
3005.0000 -79.38583 -76.65585 2.72998 2.24329 -76.75651 752.50352
|
|
3010.0000 -80.09898 -76.43109 3.66789 2.30980 -76.05846 845.54377
|
|
3015.0000 -79.32639 -75.81441 3.51198 2.37831 -75.33943 926.58629
|
|
3020.0000 -79.39967 -75.59968 3.79999 2.31448 -76.00930 837.82209
|
|
3025.0000 -79.07864 -75.21021 3.86843 2.33176 -75.82802 863.31233
|
|
3030.0000 -79.19374 -76.07223 3.12151 2.35964 -75.53536 924.14372
|
|
3035.0000 -79.87119 -77.03551 2.83567 2.26785 -76.49867 840.57002
|
|
3040.0000 -80.06633 -76.70209 3.36424 2.23956 -76.79562 801.07934
|
|
3045.0000 -80.69020 -78.02595 2.66425 2.15385 -77.69513 698.80859
|
|
3050.0000 -81.93029 -78.20215 3.72814 2.07921 -78.47853 672.85031
|
|
3055.0000 -80.53378 -77.51202 3.02177 2.11768 -78.07480 710.13712
|
|
3060.0000 -79.60733 -76.33036 3.27698 2.23377 -76.85644 786.78912
|
|
3065.0000 -80.22064 -76.80630 3.41435 2.27577 -76.41561 833.16331
|
|
3070.0000 -80.20713 -76.45878 3.74835 2.27896 -76.38207 811.82410
|
|
3075.0000 -79.61784 -76.68312 2.93473 2.25886 -76.59304 762.52312
|
|
3080.0000 -80.03973 -76.66239 3.37734 2.24774 -76.70975 793.24365
|
|
3085.0000 -79.45887 -76.02966 3.42921 2.28571 -76.31124 824.67087
|
|
3090.0000 -80.20389 -76.99701 3.20688 2.25439 -76.63996 820.48385
|
|
3095.0000 -79.62176 -75.76590 3.85586 2.26794 -76.49776 871.96056
|
|
3100.0000 -79.57853 -75.26375 4.31478 2.35228 -75.61257 880.86634
|
|
3105.0000 -80.25041 -76.35089 3.89952 2.31205 -76.03479 858.09218
|
|
3110.0000 -81.09686 -77.80870 3.28817 2.19616 -77.25107 768.53968
|
|
3115.0000 -80.36513 -76.33082 4.03431 2.20961 -77.11000 793.35216
|
|
3120.0000 -78.92848 -75.62288 3.30560 2.34342 -75.70564 913.62731
|
|
3125.0000 -80.01205 -76.43257 3.57947 2.29874 -76.17456 803.44014
|
|
3130.0000 -79.53512 -75.56618 3.96894 2.36208 -75.50973 905.18026
|
|
3135.0000 -78.99391 -75.62028 3.37362 2.33422 -75.80220 855.49379
|
|
3140.0000 -78.78006 -74.75295 4.02712 2.42553 -74.84385 909.91402
|
|
3145.0000 -78.54642 -74.88644 3.65998 2.44814 -74.60660 948.83564
|
|
3150.0000 -79.54746 -75.26823 4.27923 2.44409 -74.64908 910.06368
|
|
3155.0000 -81.01267 -76.93122 4.08146 2.26847 -76.49226 826.91273
|
|
3160.0000 -79.67119 -75.93953 3.73165 2.28949 -76.27165 847.75821
|
|
3165.0000 -79.98227 -76.39701 3.58525 2.31961 -75.95549 888.30185
|
|
3170.0000 -80.18868 -76.21742 3.97126 2.24742 -76.71315 808.44897
|
|
3175.0000 -80.16599 -75.65747 4.50853 2.33313 -75.81361 901.03349
|
|
3180.0000 -80.15502 -76.80236 3.35267 2.24913 -76.69523 787.92110
|
|
3185.0000 -79.13881 -76.25083 2.88798 2.28207 -76.34946 812.51758
|
|
3190.0000 -80.22673 -76.91711 3.30962 2.27811 -76.39103 807.02516
|
|
3195.0000 -80.49661 -76.69241 3.80420 2.19232 -77.29146 779.16602
|
|
3200.0000 -80.89722 -77.03423 3.86299 2.28478 -76.32108 844.54924
|
|
3205.0000 -79.56011 -75.95597 3.60414 2.30464 -76.11262 829.17600
|
|
3210.0000 -79.75262 -76.26436 3.48827 2.31536 -76.00011 838.53724
|
|
3215.0000 -80.07563 -76.97926 3.09637 2.24726 -76.71486 820.73773
|
|
3220.0000 -79.10789 -75.72704 3.38086 2.26931 -76.48337 794.52866
|
|
3225.0000 -79.62668 -75.90306 3.72362 2.32232 -75.92703 877.42036
|
|
3230.0000 -80.85993 -76.98520 3.87472 2.27988 -76.37248 818.49908
|
|
3235.0000 -79.44286 -75.64631 3.79654 2.29843 -76.17773 843.28484
|
|
3240.0000 -80.21666 -76.60725 3.60941 2.28815 -76.28564 858.42009
|
|
3245.0000 -80.77449 -76.68666 4.08783 2.23799 -76.81209 803.47345
|
|
3250.0000 -81.44954 -78.36043 3.08911 2.17896 -77.43162 754.92808
|
|
FREEZING PROCESS: loop number 14 T-loop= 810.00000000000000
|
|
main_MD> interactions number 14 at Temperature= 810.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.39793 -2.56313 0.87182
|
|
force_rgl> df(natom) -0.47695 2.58825 4.12296
|
|
3255.0000 -80.90820 -77.67414 3.23406 2.15990 -77.63163 739.06082
|
|
3260.0000 -80.80941 -77.65639 3.15302 2.24102 -76.78027 800.13313
|
|
3265.0000 -80.63234 -76.68512 3.94722 2.25824 -76.59955 789.56400
|
|
3270.0000 -79.61175 -75.75161 3.86014 2.35031 -75.63325 810.65411
|
|
3275.0000 -80.07361 -76.63790 3.43572 2.28818 -76.28540 817.17984
|
|
3280.0000 -80.71523 -76.39323 4.32200 2.21997 -77.00122 768.18962
|
|
3285.0000 -79.14399 -75.25379 3.89020 2.34827 -75.65466 894.90856
|
|
3290.0000 -80.11311 -76.01929 4.09382 2.36438 -75.48562 852.93434
|
|
3295.0000 -79.85779 -76.47249 3.38530 2.28091 -76.36165 797.59298
|
|
3300.0000 -80.09295 -76.76633 3.32662 2.22289 -76.97056 776.13038
|
|
3305.0000 -80.37909 -77.00411 3.37498 2.26153 -76.56508 789.48154
|
|
3310.0000 -79.35920 -76.07029 3.28891 2.24807 -76.70627 800.16973
|
|
3315.0000 -79.59864 -75.55025 4.04839 2.30655 -76.09255 863.22552
|
|
3320.0000 -78.95257 -75.66047 3.29210 2.34917 -75.64526 907.65012
|
|
3325.0000 -78.97779 -75.02341 3.95438 2.42480 -74.85156 906.84516
|
|
3330.0000 -78.97969 -74.89031 4.08939 2.37641 -75.35936 923.38606
|
|
3335.0000 -80.04518 -76.80839 3.23679 2.34745 -75.66331 874.10807
|
|
3340.0000 -80.88302 -78.17580 2.70723 2.23173 -76.87785 810.98873
|
|
3345.0000 -80.48275 -77.06701 3.41574 2.20503 -77.15800 771.42073
|
|
3350.0000 -81.19613 -77.92951 3.26661 2.16197 -77.60993 724.71657
|
|
3355.0000 -80.41550 -76.83290 3.58261 2.15469 -77.68640 724.92585
|
|
3360.0000 -80.90800 -77.44913 3.45887 2.22748 -76.92244 787.56345
|
|
3365.0000 -80.58615 -77.11907 3.46709 2.14585 -77.77916 710.00249
|
|
3370.0000 -78.84311 -74.69355 4.14957 2.32281 -75.92190 866.71390
|
|
3375.0000 -79.79174 -76.03976 3.75198 2.34698 -75.66827 897.33317
|
|
3380.0000 -79.89658 -75.86930 4.02728 2.31394 -76.01495 821.84874
|
|
3385.0000 -79.32713 -75.43820 3.88893 2.37111 -75.41495 895.52935
|
|
3390.0000 -79.15035 -75.74956 3.40079 2.33992 -75.74236 906.07961
|
|
3395.0000 -80.36514 -77.24119 3.12395 2.24825 -76.70447 836.67858
|
|
3400.0000 -80.29283 -76.33001 3.96282 2.28027 -76.36841 848.58057
|
|
3405.0000 -79.51819 -75.97307 3.54512 2.33545 -75.78921 870.21181
|
|
3410.0000 -80.85530 -76.72808 4.12722 2.29376 -76.22684 861.93782
|
|
3415.0000 -80.02571 -77.03360 2.99211 2.22666 -76.93097 761.15845
|
|
3420.0000 -80.95921 -78.33112 2.62809 2.10215 -78.23779 664.96878
|
|
3425.0000 -80.57922 -77.24509 3.33413 2.14890 -77.74714 677.29281
|
|
3430.0000 -81.23942 -77.95820 3.28122 2.20027 -77.20801 735.75318
|
|
3435.0000 -80.32837 -76.58163 3.74673 2.19645 -77.24809 781.00511
|
|
3440.0000 -80.59332 -77.48764 3.10568 2.18898 -77.32647 745.62828
|
|
3445.0000 -79.45772 -75.90497 3.55275 2.25566 -76.62669 811.57912
|
|
3450.0000 -80.51742 -77.02897 3.48845 2.25012 -76.68485 785.04127
|
|
3455.0000 -80.54461 -76.73871 3.80590 2.26807 -76.49640 804.78093
|
|
3460.0000 -80.54073 -77.01859 3.52214 2.22547 -76.94347 799.29847
|
|
3465.0000 -82.02119 -78.25159 3.76960 2.13094 -77.93555 707.35470
|
|
3470.0000 -79.46451 -76.53493 2.92957 2.21961 -77.00502 767.02466
|
|
3475.0000 -80.87693 -77.61703 3.25989 2.23874 -76.80426 812.61881
|
|
3480.0000 -81.31212 -78.46656 2.84556 2.12451 -78.00311 697.20130
|
|
3485.0000 -81.38648 -78.54652 2.83996 2.12864 -77.95977 705.83884
|
|
3490.0000 -80.40529 -77.59033 2.81496 2.10876 -78.16842 715.29011
|
|
3495.0000 -80.89784 -77.03909 3.85874 2.19935 -77.21763 771.08428
|
|
3500.0000 -80.63277 -76.63504 3.99773 2.26152 -76.56513 782.72195
|
|
FREEZING PROCESS: loop number 15 T-loop= 785.00000000000000
|
|
main_MD> interactions number 15 at Temperature= 785.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.50742 0.73129 -2.19450
|
|
force_rgl> df(natom) -2.64248 -0.77074 1.33596
|
|
3505.0000 -80.89935 -77.28667 3.61268 2.27308 -76.44382 864.42152
|
|
3510.0000 -80.45984 -76.55690 3.90294 2.21025 -77.10324 765.14346
|
|
3515.0000 -80.28260 -76.87645 3.40615 2.25413 -76.64273 797.88866
|
|
3520.0000 -80.22143 -75.76491 4.45652 2.33121 -75.83374 854.99745
|
|
3525.0000 -79.67356 -76.41103 3.26254 2.31951 -75.95653 869.34691
|
|
3530.0000 -80.25339 -76.55750 3.69589 2.28657 -76.30226 833.34326
|
|
3535.0000 -80.02877 -76.36839 3.66038 2.29314 -76.23329 807.51473
|
|
3540.0000 -79.71732 -76.24614 3.47118 2.23881 -76.80354 748.92946
|
|
3545.0000 -80.40810 -77.13737 3.27073 2.25275 -76.65725 775.46593
|
|
3550.0000 -80.72099 -78.19286 2.52813 2.18210 -77.39865 761.22373
|
|
3555.0000 -80.88237 -78.21507 2.66730 2.13073 -77.93779 682.24721
|
|
3560.0000 -80.90481 -78.11518 2.78964 2.11553 -78.09738 686.67247
|
|
3565.0000 -80.90599 -77.65041 3.25558 2.16647 -77.56272 781.21251
|
|
3570.0000 -80.51728 -76.74413 3.77315 2.18134 -77.40662 710.89925
|
|
3575.0000 -80.19035 -77.11338 3.07697 2.24293 -76.76029 762.24372
|
|
3580.0000 -80.46868 -77.79550 2.67317 2.18864 -77.33000 725.99363
|
|
3585.0000 -81.20243 -77.44436 3.75807 2.16887 -77.53755 721.84713
|
|
3590.0000 -80.12578 -77.08479 3.04099 2.12833 -77.96302 712.85595
|
|
3595.0000 -80.54928 -77.00385 3.54543 2.18552 -77.36275 767.09383
|
|
3600.0000 -80.02765 -77.27449 2.75317 2.17649 -77.45758 742.44431
|
|
3605.0000 -79.93216 -77.00449 2.92767 2.17516 -77.47151 736.09849
|
|
3610.0000 -79.82178 -77.21478 2.60700 2.22311 -76.96832 788.34429
|
|
3615.0000 -80.65761 -77.29262 3.36499 2.21076 -77.09793 769.13122
|
|
3620.0000 -79.91329 -75.64414 4.26916 2.21198 -77.08508 784.61997
|
|
3625.0000 -79.82062 -75.45974 4.36088 2.32430 -75.90632 897.00318
|
|
3630.0000 -79.41998 -75.55982 3.86016 2.36536 -75.47540 851.17501
|
|
3635.0000 -79.09538 -75.44120 3.65418 2.33256 -75.81962 828.13723
|
|
3640.0000 -80.66459 -76.81373 3.85086 2.29997 -76.16167 805.75690
|
|
3645.0000 -79.63962 -76.84427 2.79535 2.24693 -76.71825 774.81934
|
|
3650.0000 -81.09700 -77.99630 3.10070 2.23996 -76.79139 802.07451
|
|
3655.0000 -80.84096 -77.35305 3.48791 2.12502 -77.99778 703.64836
|
|
3660.0000 -80.61240 -76.86596 3.74644 2.21107 -77.09466 794.95040
|
|
3665.0000 -81.48056 -78.07932 3.40124 2.15802 -77.65135 726.46687
|
|
3670.0000 -81.62738 -78.10483 3.52255 2.11097 -78.14522 683.30580
|
|
3675.0000 -80.14105 -77.20573 2.93532 2.17483 -77.47501 720.25107
|
|
3680.0000 -81.32635 -77.86822 3.45813 2.18848 -77.33174 726.56941
|
|
3685.0000 -81.58480 -77.71913 3.86567 2.19309 -77.28332 766.88802
|
|
3690.0000 -80.89116 -77.41930 3.47186 2.10470 -78.21097 694.71279
|
|
3695.0000 -80.82316 -77.88118 2.94198 2.16320 -77.59702 744.54211
|
|
3700.0000 -81.12871 -77.97076 3.15795 2.19181 -77.29677 746.04745
|
|
3705.0000 -81.09657 -77.69771 3.39886 2.15664 -77.66588 716.46360
|
|
3710.0000 -79.72577 -75.32179 4.40398 2.31959 -75.95575 870.41021
|
|
3715.0000 -79.06404 -75.05980 4.00424 2.39964 -75.11557 939.16799
|
|
3720.0000 -79.56002 -75.45966 4.10037 2.37509 -75.37322 881.86230
|
|
3725.0000 -80.29531 -76.38418 3.91113 2.31114 -76.04439 873.25010
|
|
3730.0000 -80.94298 -76.17417 4.76881 2.29374 -76.22701 845.18497
|
|
3735.0000 -80.26663 -77.05919 3.20743 2.21290 -77.07544 775.42634
|
|
3740.0000 -80.02039 -76.54152 3.47887 2.24692 -76.71837 789.14808
|
|
3745.0000 -80.33438 -76.65536 3.67902 2.28573 -76.31111 823.50943
|
|
3750.0000 -80.38969 -77.03104 3.35865 2.18743 -77.34276 743.62731
|
|
FREEZING PROCESS: loop number 16 T-loop= 760.00000000000000
|
|
main_MD> interactions number 16 at Temperature= 760.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.38918 -0.26156 -0.23700
|
|
force_rgl> df(natom) -0.41985 1.35159 -3.06296
|
|
3755.0000 -80.08629 -76.34258 3.74371 2.20227 -77.18694 773.85099
|
|
3760.0000 -80.96182 -78.14017 2.82165 2.20923 -77.11398 769.75182
|
|
3765.0000 -80.62991 -77.69042 2.93948 2.11557 -78.09696 667.45699
|
|
3770.0000 -80.86591 -77.33685 3.52906 2.18135 -77.40654 714.51690
|
|
3775.0000 -81.09655 -77.83561 3.26094 2.19874 -77.22407 733.72265
|
|
3780.0000 -80.22085 -76.65606 3.56478 2.16939 -77.53205 752.35082
|
|
3785.0000 -80.45862 -77.57369 2.88493 2.20908 -77.11552 757.72438
|
|
3790.0000 -80.28410 -77.00847 3.27563 2.16828 -77.54372 730.04249
|
|
3795.0000 -80.78360 -78.23082 2.55278 2.17231 -77.50138 715.29105
|
|
3800.0000 -80.68136 -77.56428 3.11707 2.07657 -78.50618 633.79816
|
|
3805.0000 -79.49321 -76.34943 3.14378 2.25124 -76.67309 843.15156
|
|
3810.0000 -79.27343 -76.00890 3.26454 2.29206 -76.24459 839.61066
|
|
3815.0000 -80.58749 -77.53345 3.05404 2.23726 -76.81978 727.84484
|
|
3820.0000 -80.39418 -77.48613 2.90805 2.19506 -77.26265 712.25994
|
|
3825.0000 -80.91025 -77.28359 3.62666 2.19445 -77.26910 726.29978
|
|
3830.0000 -80.14331 -77.44328 2.70004 2.20388 -77.17009 723.35834
|
|
3835.0000 -80.26309 -76.99618 3.26691 2.18068 -77.41358 719.30878
|
|
3840.0000 -81.31249 -77.80912 3.50337 2.17393 -77.48437 715.10859
|
|
3845.0000 -80.80428 -77.55416 3.25012 2.17282 -77.49607 753.49721
|
|
3850.0000 -81.26512 -77.56394 3.70118 2.10946 -78.16103 686.81778
|
|
3855.0000 -80.86493 -78.28061 2.58432 2.17686 -77.45369 795.27653
|
|
3860.0000 -80.97997 -78.40681 2.57316 2.09972 -78.26331 697.53353
|
|
3865.0000 -80.57316 -77.72583 2.84733 2.14545 -77.78330 740.02346
|
|
3870.0000 -81.48853 -78.09646 3.39207 2.12517 -77.99612 676.97653
|
|
3875.0000 -81.24502 -77.68253 3.56249 2.15304 -77.70365 711.91671
|
|
3880.0000 -79.68103 -76.29742 3.38361 2.25364 -76.64788 796.54681
|
|
3885.0000 -79.83966 -75.63844 4.20122 2.29296 -76.23519 812.02910
|
|
3890.0000 -80.99572 -77.42309 3.57264 2.18166 -77.40325 736.85697
|
|
3895.0000 -80.83291 -78.02928 2.80363 2.13962 -77.84455 696.17778
|
|
3900.0000 -80.81690 -77.90741 2.90948 2.17755 -77.44642 764.18307
|
|
3905.0000 -80.54123 -77.37398 3.16726 2.11587 -78.09372 713.35368
|
|
3910.0000 -80.61628 -77.91475 2.70153 2.17769 -77.44491 748.38630
|
|
3915.0000 -81.20301 -77.78031 3.42270 2.16018 -77.62873 763.03367
|
|
3920.0000 -80.40994 -76.76960 3.64034 2.18660 -77.35142 745.88738
|
|
3925.0000 -81.99180 -78.67958 3.31222 2.09310 -78.33272 664.78423
|
|
3930.0000 -80.83042 -77.49963 3.33079 2.15688 -77.66334 750.78148
|
|
3935.0000 -80.83518 -77.03582 3.79936 2.20632 -77.14452 770.76593
|
|
3940.0000 -81.48502 -78.45014 3.03488 2.16046 -77.62580 767.46374
|
|
3945.0000 -80.84659 -78.28589 2.56070 2.09629 -78.29923 696.03963
|
|
3950.0000 -80.30570 -77.26079 3.04490 2.17027 -77.52283 709.11387
|
|
3955.0000 -81.28158 -78.39955 2.88203 2.12595 -77.98794 692.46448
|
|
3960.0000 -80.42205 -76.47175 3.95030 2.19799 -77.23192 766.54016
|
|
3965.0000 -80.51426 -77.37982 3.13445 2.24197 -76.77035 796.43181
|
|
3970.0000 -80.09393 -77.14259 2.95134 2.18820 -77.33464 744.07307
|
|
3975.0000 -80.62378 -76.61407 4.00970 2.23876 -76.80400 790.58718
|
|
3980.0000 -80.29173 -77.23123 3.06050 2.18538 -77.36421 757.46420
|
|
3985.0000 -80.48272 -76.67160 3.81112 2.16701 -77.55705 723.85232
|
|
3990.0000 -80.63850 -77.48694 3.15157 2.19995 -77.21132 745.25344
|
|
3995.0000 -80.69263 -76.95733 3.73531 2.19722 -77.24002 780.56212
|
|
4000.0000 -80.90783 -78.02754 2.88029 2.16896 -77.53654 734.64564
|
|
FREEZING PROCESS: loop number 17 T-loop= 735.00000000000000
|
|
main_MD> interactions number 17 at Temperature= 735.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.05678 0.90340 -1.01472
|
|
force_rgl> df(natom) -0.82500 1.25165 1.02364
|
|
4005.0000 -80.98311 -77.82427 3.15884 2.20118 -77.19838 797.64502
|
|
4010.0000 -80.72056 -77.34192 3.37864 2.13291 -77.91495 728.04167
|
|
4015.0000 -80.57679 -78.01976 2.55702 2.20699 -77.13749 779.51666
|
|
4020.0000 -80.81583 -78.02504 2.79079 2.13648 -77.87751 690.80307
|
|
4025.0000 -81.54583 -78.09096 3.45487 2.16326 -77.59638 750.82581
|
|
4030.0000 -79.90827 -76.93181 2.97646 2.18293 -77.38992 744.26291
|
|
4035.0000 -80.30698 -76.68975 3.61722 2.23210 -76.87388 770.34334
|
|
4040.0000 -80.07237 -76.83095 3.24142 2.20452 -77.16335 724.22936
|
|
4045.0000 -80.20702 -76.94058 3.26644 2.18677 -77.34964 766.26967
|
|
4050.0000 -79.32985 -76.06331 3.26654 2.22188 -76.98116 807.04209
|
|
4055.0000 -80.24534 -76.91722 3.32812 2.27522 -76.42139 862.76962
|
|
4060.0000 -80.23409 -77.88476 2.34933 2.20073 -77.20310 780.54860
|
|
4065.0000 -80.73141 -77.96532 2.76609 2.10203 -78.23897 673.61110
|
|
4070.0000 -79.56736 -76.54510 3.02226 2.13619 -77.88048 666.51919
|
|
4075.0000 -79.78035 -76.87913 2.90123 2.27180 -76.45726 809.16116
|
|
4080.0000 -79.51242 -76.53636 2.97606 2.23420 -76.85186 786.97584
|
|
4085.0000 -80.54420 -77.62548 2.91872 2.25153 -76.66998 781.89295
|
|
4090.0000 -81.21386 -78.15682 3.05704 2.14228 -77.81655 687.80168
|
|
4095.0000 -80.92944 -77.47618 3.45325 2.12632 -77.98405 696.76875
|
|
4100.0000 -80.69470 -77.67572 3.01897 2.20696 -77.13774 764.52912
|
|
4105.0000 -80.53847 -77.19194 3.34654 2.21487 -77.05475 784.78171
|
|
4110.0000 -80.31133 -76.52523 3.78610 2.24093 -76.78121 805.67057
|
|
4115.0000 -79.10663 -75.10724 3.99939 2.31436 -76.01055 858.59041
|
|
4120.0000 -79.86825 -74.67756 5.19069 2.41611 -74.94271 911.53566
|
|
4125.0000 -80.26466 -77.15671 3.10795 2.33591 -75.78441 890.83209
|
|
4130.0000 -80.47620 -76.95651 3.51970 2.20865 -77.12003 749.17690
|
|
4135.0000 -80.19930 -76.80510 3.39420 2.20911 -77.11518 748.83112
|
|
4140.0000 -80.33337 -76.92126 3.41212 2.24674 -76.72024 806.33957
|
|
4145.0000 -80.24716 -77.51063 2.73654 2.22487 -76.94980 778.50038
|
|
4150.0000 -80.65038 -77.82818 2.82220 2.16266 -77.60269 694.84296
|
|
4155.0000 -81.19671 -77.53200 3.66471 2.18245 -77.39497 747.44940
|
|
4160.0000 -80.38142 -77.10452 3.27690 2.23545 -76.83878 760.18501
|
|
4165.0000 -79.75069 -77.27863 2.47206 2.19872 -77.22420 764.80853
|
|
4170.0000 -81.57840 -78.15780 3.42060 2.16312 -77.59783 726.73058
|
|
4175.0000 -80.90993 -77.52363 3.38630 2.10918 -78.16394 677.05077
|
|
4180.0000 -80.83528 -76.83067 4.00461 2.19625 -77.25021 735.57881
|
|
4185.0000 -81.23796 -77.84430 3.39366 2.21634 -77.03934 799.25257
|
|
4190.0000 -81.18102 -78.76192 2.41911 2.15183 -77.71641 712.04928
|
|
4195.0000 -81.57929 -78.35521 3.22408 2.07467 -78.52615 655.92438
|
|
4200.0000 -80.60420 -77.71457 2.88964 2.13192 -77.92535 710.95048
|
|
4205.0000 -81.07400 -78.13689 2.93710 2.12041 -78.04609 713.36885
|
|
4210.0000 -81.34857 -78.35648 2.99209 2.13813 -77.86016 703.43411
|
|
4215.0000 -79.79488 -76.77322 3.02165 2.10734 -78.18329 662.08152
|
|
4220.0000 -79.58795 -76.33507 3.25288 2.28723 -76.29532 809.25574
|
|
4225.0000 -81.47062 -78.45146 3.01916 2.22111 -76.98921 727.30883
|
|
4230.0000 -81.19951 -78.32093 2.87858 2.09159 -78.34863 635.85430
|
|
4235.0000 -81.58991 -78.14530 3.44462 2.15273 -77.70689 700.63054
|
|
4240.0000 -80.67459 -77.62654 3.04805 2.12270 -78.02210 718.04721
|
|
4245.0000 -80.30950 -77.32736 2.98214 2.16439 -77.58452 739.92137
|
|
4250.0000 -80.94087 -77.96748 2.97338 2.13503 -77.89267 684.64033
|
|
FREEZING PROCESS: loop number 18 T-loop= 710.00000000000000
|
|
main_MD> interactions number 18 at Temperature= 710.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.41409 -1.87774 -0.98675
|
|
force_rgl> df(natom) -1.51200 -4.31304 -3.54189
|
|
4255.0000 -80.00487 -77.19037 2.81451 2.19390 -77.27482 748.13650
|
|
4260.0000 -81.61083 -78.78088 2.82995 2.13227 -77.92162 656.04937
|
|
4265.0000 -81.42610 -77.97174 3.45436 2.12156 -78.03403 653.86795
|
|
4270.0000 -81.41256 -78.14377 3.26879 2.08209 -78.44828 650.70568
|
|
4275.0000 -81.24580 -78.26069 2.98511 2.10126 -78.24711 689.43376
|
|
4280.0000 -80.13867 -77.14333 2.99534 2.13231 -77.92125 685.70852
|
|
4285.0000 -79.97089 -77.27084 2.70005 2.22684 -76.92912 767.23896
|
|
4290.0000 -80.60267 -77.91699 2.68569 2.18478 -77.37052 750.49432
|
|
4295.0000 -81.53074 -78.39096 3.13979 2.10262 -78.23280 661.51902
|
|
4300.0000 -80.98597 -78.44917 2.53680 2.11915 -78.05939 669.69412
|
|
4305.0000 -81.37715 -78.36247 3.01469 2.05231 -78.76085 637.10464
|
|
4310.0000 -80.99544 -78.17821 2.81722 2.07634 -78.50868 660.12151
|
|
4315.0000 -82.21835 -79.42297 2.79538 2.02203 -79.07858 624.42930
|
|
4320.0000 -81.43607 -78.55388 2.88219 2.03209 -78.97308 630.16815
|
|
4325.0000 -80.93007 -78.36578 2.56429 2.06694 -78.60725 618.17398
|
|
4330.0000 -80.29031 -76.23719 4.05312 2.19342 -77.27988 777.79367
|
|
4335.0000 -81.03316 -77.22220 3.81096 2.22969 -76.89921 797.81460
|
|
4340.0000 -81.71964 -77.68832 4.03131 2.16777 -77.54908 724.60073
|
|
4345.0000 -81.65102 -77.85040 3.80062 2.16090 -77.62115 725.43238
|
|
4350.0000 -81.51220 -78.61030 2.90190 2.07951 -78.47541 653.87032
|
|
4355.0000 -82.12168 -79.06067 3.06101 2.12493 -77.99870 700.65244
|
|
4360.0000 -81.38826 -78.01830 3.36996 2.11483 -78.10470 708.62182
|
|
4365.0000 -81.34034 -77.89200 3.44834 2.13898 -77.85117 711.71132
|
|
4370.0000 -80.76382 -77.60403 3.15979 2.11434 -78.10978 681.96588
|
|
4375.0000 -82.04391 -79.16329 2.88062 2.08387 -78.42959 633.19410
|
|
4380.0000 -81.35396 -78.58900 2.76496 2.06958 -78.57960 641.56309
|
|
4385.0000 -81.18811 -78.45471 2.73341 2.06323 -78.64627 636.33842
|
|
4390.0000 -80.15028 -76.92101 3.22927 2.17520 -77.47113 715.51642
|
|
4395.0000 -80.39229 -76.55997 3.83232 2.24059 -76.78479 808.26978
|
|
4400.0000 -80.95959 -77.59339 3.36620 2.23300 -76.86443 820.87305
|
|
4405.0000 -81.08286 -78.10836 2.97450 2.15189 -77.71576 699.93878
|
|
4410.0000 -81.14268 -77.71419 3.42848 2.12647 -77.98253 671.86274
|
|
4415.0000 -80.72413 -77.51496 3.20917 2.10565 -78.20106 682.63492
|
|
4420.0000 -80.91560 -77.84033 3.07527 2.16687 -77.55857 760.46093
|
|
4425.0000 -81.28780 -78.37628 2.91152 2.14102 -77.82977 744.54374
|
|
4430.0000 -81.42925 -78.26476 3.16448 2.11499 -78.10298 706.20272
|
|
4435.0000 -80.87213 -78.39023 2.48191 2.11765 -78.07508 698.27214
|
|
4440.0000 -81.06690 -78.34700 2.71990 2.07689 -78.50286 635.67604
|
|
4445.0000 -81.55054 -78.09817 3.45238 2.10287 -78.23020 716.13776
|
|
4450.0000 -82.03177 -79.42098 2.61079 2.03483 -78.94431 626.57613
|
|
4455.0000 -81.18280 -78.11048 3.07232 2.07484 -78.52436 707.22054
|
|
4460.0000 -80.98084 -77.62528 3.35556 2.13774 -77.86425 726.26072
|
|
4465.0000 -82.22097 -79.29766 2.92331 2.07109 -78.56371 666.33907
|
|
4470.0000 -80.01229 -77.00887 3.00342 2.12240 -78.02522 705.92216
|
|
4475.0000 -80.27693 -76.85125 3.42568 2.19942 -77.21689 756.12422
|
|
4480.0000 -79.50188 -75.72068 3.78120 2.28298 -76.33997 808.45813
|
|
4485.0000 -80.03770 -77.12177 2.91593 2.23367 -76.85748 772.96958
|
|
4490.0000 -79.84647 -76.49207 3.35440 2.24246 -76.76524 773.37701
|
|
4495.0000 -79.15917 -75.98483 3.17434 2.30061 -76.15491 835.13133
|
|
4500.0000 -80.04837 -76.35919 3.68918 2.24713 -76.71620 824.32883
|
|
FREEZING PROCESS: loop number 19 T-loop= 685.00000000000000
|
|
main_MD> interactions number 19 at Temperature= 685.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.51640 -1.70418 -1.52145
|
|
force_rgl> df(natom) 0.58366 -0.33146 2.21880
|
|
4505.0000 -80.82400 -77.63709 3.18691 2.25437 -76.64018 783.86634
|
|
4510.0000 -80.87087 -78.21336 2.65751 2.18968 -77.31908 762.77898
|
|
4515.0000 -80.82699 -77.70009 3.12690 2.16801 -77.54651 731.12180
|
|
4520.0000 -81.36307 -78.81484 2.54823 2.09742 -78.28744 656.82169
|
|
4525.0000 -80.54183 -78.31788 2.22395 2.09741 -78.28751 693.35445
|
|
4530.0000 -81.30466 -78.08355 3.22110 2.08566 -78.41086 670.69205
|
|
4535.0000 -80.97341 -77.86875 3.10465 2.09722 -78.28952 673.06902
|
|
4540.0000 -81.06206 -77.83263 3.22943 2.13065 -77.93862 657.77458
|
|
4545.0000 -80.84191 -77.75389 3.08802 2.14940 -77.74186 709.61385
|
|
4550.0000 -81.20756 -78.55964 2.64792 2.12679 -77.97915 736.11245
|
|
4555.0000 -81.00812 -78.26580 2.74232 2.05767 -78.70460 652.12774
|
|
4560.0000 -81.68140 -78.49275 3.18866 2.12517 -77.99618 715.81826
|
|
4565.0000 -81.31592 -77.85223 3.46369 2.09519 -78.31082 681.88480
|
|
4570.0000 -81.92971 -78.62781 3.30190 2.11943 -78.05645 691.98507
|
|
4575.0000 -82.05622 -79.66397 2.39225 1.99204 -79.39336 570.14671
|
|
4580.0000 -81.94072 -79.15827 2.78245 2.01178 -79.18619 610.85876
|
|
4585.0000 -81.35007 -77.94435 3.40572 2.05846 -78.69629 669.12944
|
|
4590.0000 -81.56999 -77.89882 3.67117 2.11843 -78.06685 681.88811
|
|
4595.0000 -81.62749 -78.44862 3.17887 2.12410 -78.00737 705.04158
|
|
4600.0000 -81.74096 -78.38862 3.35234 2.03457 -78.94704 628.36250
|
|
4605.0000 -81.54726 -79.54780 1.99945 2.03220 -78.97191 608.08807
|
|
4610.0000 -80.82795 -78.11993 2.70802 2.04965 -78.78870 604.73646
|
|
4615.0000 -81.19470 -77.76725 3.42745 2.13407 -77.90272 713.81125
|
|
4620.0000 -80.64153 -77.51971 3.12182 2.12776 -77.96901 686.60985
|
|
4625.0000 -80.89135 -78.43506 2.45629 2.12094 -78.04057 714.31975
|
|
4630.0000 -80.92018 -78.03619 2.88399 2.09925 -78.26824 690.16801
|
|
4635.0000 -81.52379 -78.16102 3.36277 2.13733 -77.86853 709.50093
|
|
4640.0000 -81.87978 -78.71288 3.16691 2.07241 -78.54991 663.87248
|
|
4645.0000 -80.95140 -77.96400 2.98739 2.07776 -78.49376 634.19230
|
|
4650.0000 -80.77566 -78.16573 2.60993 2.15365 -77.69721 731.33046
|
|
4655.0000 -80.77113 -77.76832 3.00281 2.10907 -78.16516 653.68309
|
|
4660.0000 -81.48401 -78.74688 2.73713 2.13765 -77.86522 712.54187
|
|
4665.0000 -81.90880 -79.02908 2.87972 2.02449 -79.05277 633.96734
|
|
4670.0000 -81.78633 -78.94516 2.84116 1.99560 -79.35603 617.42687
|
|
4675.0000 -81.63521 -79.17748 2.45773 2.02219 -79.07690 606.21649
|
|
4680.0000 -81.12197 -78.17722 2.94475 2.06643 -78.61260 646.71912
|
|
4685.0000 -81.09813 -78.55511 2.54302 2.08709 -78.39584 692.39089
|
|
4690.0000 -82.04871 -78.92516 3.12355 2.01097 -79.19468 639.44062
|
|
4695.0000 -82.34639 -79.34553 3.00086 2.01347 -79.16850 623.25096
|
|
4700.0000 -81.12910 -78.33202 2.79708 2.03193 -78.97470 611.32054
|
|
4705.0000 -82.07177 -78.97076 3.10102 2.05969 -78.68335 649.72161
|
|
4710.0000 -81.23356 -77.55085 3.68271 2.09267 -78.33724 674.08737
|
|
4715.0000 -81.61242 -79.16543 2.44700 2.05693 -78.71236 630.30624
|
|
4720.0000 -80.63419 -77.80914 2.82505 2.08011 -78.46902 657.99581
|
|
4725.0000 -80.70742 -78.22852 2.47890 2.14046 -77.83572 682.02751
|
|
4730.0000 -81.22553 -77.85636 3.36917 2.10030 -78.25714 660.46450
|
|
4735.0000 -81.02100 -77.67223 3.34878 2.14840 -77.75235 710.90250
|
|
4740.0000 -81.53101 -78.21087 3.32014 2.12820 -77.96432 690.43739
|
|
4745.0000 -80.66325 -78.24132 2.42193 2.14437 -77.79466 699.88538
|
|
4750.0000 -80.70549 -77.31731 3.38818 2.19747 -77.23741 793.25529
|
|
FREEZING PROCESS: loop number 20 T-loop= 660.00000000000000
|
|
main_MD> interactions number 20 at Temperature= 660.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.24601 -1.75644 1.78015
|
|
force_rgl> df(natom) -0.38317 -1.38857 -2.38748
|
|
4755.0000 -81.80227 -78.61255 3.18972 2.12177 -78.03188 704.84111
|
|
4760.0000 -80.82991 -78.13044 2.69947 2.09302 -78.33360 655.28279
|
|
4765.0000 -81.44032 -78.79003 2.65029 2.10467 -78.21127 670.68354
|
|
4770.0000 -81.67174 -79.24066 2.43107 2.01986 -79.10143 597.30161
|
|
4775.0000 -81.33143 -78.76649 2.56494 2.06249 -78.65404 641.73856
|
|
4780.0000 -81.14287 -78.18357 2.95930 2.05006 -78.78442 619.29403
|
|
4785.0000 -81.75730 -79.02637 2.73092 2.04444 -78.84338 593.23948
|
|
4790.0000 -81.38445 -78.42813 2.95632 2.05146 -78.76976 649.01793
|
|
4795.0000 -81.46124 -77.86594 3.59530 2.13119 -77.93301 714.52163
|
|
4800.0000 -80.30026 -77.24472 3.05553 2.18317 -77.38748 767.37242
|
|
4805.0000 -81.37206 -77.00883 4.36323 2.19453 -77.26827 747.67479
|
|
4810.0000 -81.48613 -78.39013 3.09600 2.14230 -77.81638 701.16480
|
|
4815.0000 -81.80593 -78.40274 3.40319 2.07334 -78.54011 650.35907
|
|
4820.0000 -81.25385 -78.09780 3.15605 2.16534 -77.57457 753.17743
|
|
4825.0000 -80.99901 -77.35487 3.64415 2.16348 -77.59407 739.49275
|
|
4830.0000 -82.11521 -78.95001 3.16520 2.07604 -78.51175 657.44170
|
|
4835.0000 -81.04278 -77.73646 3.30632 2.12028 -78.04748 704.06863
|
|
4840.0000 -81.02511 -77.86626 3.15886 2.15620 -77.67053 724.62572
|
|
4845.0000 -80.89705 -77.72574 3.17132 2.18016 -77.41907 755.51507
|
|
4850.0000 -81.02192 -78.57165 2.45027 2.10955 -78.16008 665.16480
|
|
4855.0000 -82.32097 -79.90290 2.41807 2.04331 -78.85528 612.70087
|
|
4860.0000 -82.00004 -78.77704 3.22300 2.00877 -79.21783 638.33454
|
|
4865.0000 -82.44990 -79.97369 2.47621 1.98081 -79.51118 557.87491
|
|
4870.0000 -80.88385 -78.04899 2.83486 2.01008 -79.20407 574.36634
|
|
4875.0000 -82.26123 -78.76048 3.50075 2.05977 -78.68257 640.57923
|
|
4880.0000 -80.56742 -78.14092 2.42650 2.05980 -78.68227 661.77530
|
|
4885.0000 -80.74129 -78.23437 2.50693 2.12772 -77.96937 688.38849
|
|
4890.0000 -81.36366 -78.34298 3.02068 2.09979 -78.26257 649.22260
|
|
4895.0000 -81.27921 -77.84471 3.43450 2.11558 -78.09678 684.49836
|
|
4900.0000 -80.70449 -78.18446 2.52003 2.09036 -78.36150 681.11875
|
|
4905.0000 -80.77715 -78.10903 2.66812 2.10010 -78.25925 622.94185
|
|
4910.0000 -81.51547 -78.60305 2.91242 2.11513 -78.10151 721.72025
|
|
4915.0000 -81.70498 -78.68536 3.01962 2.04317 -78.85675 659.75526
|
|
4920.0000 -81.42860 -77.92603 3.50257 2.10318 -78.22700 701.85689
|
|
4925.0000 -81.25726 -78.11717 3.14008 2.11694 -78.08249 662.63399
|
|
4930.0000 -80.52982 -77.66893 2.86089 2.15203 -77.71423 728.82987
|
|
4935.0000 -81.08730 -78.32185 2.76546 2.11865 -78.06462 680.99436
|
|
4940.0000 -81.03518 -77.98278 3.05240 2.12455 -78.00271 673.03945
|
|
4945.0000 -81.26254 -78.51019 2.75235 2.10595 -78.19789 640.70803
|
|
4950.0000 -81.26316 -78.63585 2.62731 2.04981 -78.78703 614.67982
|
|
4955.0000 -81.37437 -78.88314 2.49123 2.13941 -77.84673 690.85531
|
|
4960.0000 -81.51845 -78.66243 2.85602 2.08799 -78.38633 693.24016
|
|
4965.0000 -82.30504 -79.86699 2.43805 2.01192 -79.18470 624.21428
|
|
4970.0000 -81.37841 -78.07165 3.30676 2.04308 -78.85767 651.80298
|
|
4975.0000 -80.66706 -78.28720 2.37986 2.09034 -78.36172 657.73719
|
|
4980.0000 -81.88794 -79.06266 2.82527 2.03723 -78.91912 615.99627
|
|
4985.0000 -81.72386 -79.37286 2.35100 1.98184 -79.50042 523.08639
|
|
4990.0000 -81.47953 -78.88625 2.59327 2.03514 -78.94104 590.16967
|
|
4995.0000 -81.08571 -78.15716 2.92855 2.09096 -78.35516 662.70346
|
|
5000.0000 -80.55221 -77.16758 3.38463 2.12241 -78.02508 684.44463
|
|
FREEZING PROCESS: loop number 21 T-loop= 635.00000000000000
|
|
main_MD> interactions number 21 at Temperature= 635.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.59770 0.78735 -1.57256
|
|
force_rgl> df(natom) -0.72500 -2.52351 0.52925
|
|
5005.0000 -80.87397 -78.00430 2.86967 2.12834 -77.96290 689.00186
|
|
5010.0000 -81.81261 -78.00396 3.80865 2.12329 -78.01587 672.66746
|
|
5015.0000 -81.59256 -79.17269 2.41987 2.07843 -78.48674 662.68596
|
|
5020.0000 -81.96466 -79.56218 2.40248 1.98387 -79.47912 554.47816
|
|
5025.0000 -82.05006 -79.85332 2.19673 1.96459 -79.68150 562.48825
|
|
5030.0000 -81.56760 -79.34730 2.22030 1.98645 -79.45203 583.69149
|
|
5035.0000 -81.01555 -78.23332 2.78223 2.05449 -78.73792 625.90629
|
|
5040.0000 -82.11036 -79.21885 2.89151 2.08003 -78.46996 674.18415
|
|
5045.0000 -81.97658 -79.50145 2.47512 2.03671 -78.92461 611.91203
|
|
5050.0000 -81.37276 -78.53735 2.83541 1.99113 -79.40292 611.15101
|
|
5055.0000 -81.47902 -78.28158 3.19744 2.10166 -78.24293 716.61998
|
|
5060.0000 -81.73261 -79.26150 2.47110 2.04105 -78.87900 608.12856
|
|
5065.0000 -81.73681 -79.09236 2.64445 2.01139 -79.19030 602.43240
|
|
5070.0000 -81.43863 -78.04848 3.39015 2.06089 -78.67080 652.43786
|
|
5075.0000 -81.23888 -78.67709 2.56179 2.12929 -77.95289 693.14166
|
|
5080.0000 -81.32403 -78.15968 3.16435 2.07654 -78.50653 648.86049
|
|
5085.0000 -81.44248 -78.17208 3.27040 2.10137 -78.24598 715.25884
|
|
5090.0000 -80.66971 -77.39329 3.27642 2.16796 -77.54703 734.60966
|
|
5095.0000 -81.20561 -78.03669 3.16892 2.19036 -77.31196 734.62153
|
|
5100.0000 -81.53772 -77.93623 3.60149 2.11743 -78.07741 682.26739
|
|
5105.0000 -81.95768 -78.52309 3.43460 2.07299 -78.54384 647.23827
|
|
5110.0000 -81.58985 -78.57765 3.01219 2.06055 -78.67436 638.54038
|
|
5115.0000 -81.34545 -78.52454 2.82091 2.09367 -78.32674 669.91364
|
|
5120.0000 -81.18783 -78.83325 2.35458 2.04443 -78.84358 626.27007
|
|
5125.0000 -81.68074 -78.83878 2.84196 2.06412 -78.63691 697.21872
|
|
5130.0000 -81.98608 -79.29786 2.68822 2.04603 -78.82669 648.44787
|
|
5135.0000 -81.93711 -79.84601 2.09110 1.96116 -79.71750 558.26689
|
|
5140.0000 -82.67216 -79.67903 2.99313 1.93186 -80.02499 538.12409
|
|
5145.0000 -81.39904 -78.87899 2.52004 2.00464 -79.26116 610.68316
|
|
5150.0000 -81.31220 -78.56224 2.74997 2.02803 -79.01570 644.73146
|
|
5155.0000 -81.35674 -77.74504 3.61170 2.10999 -78.15543 704.76952
|
|
5160.0000 -80.84181 -78.03484 2.80697 2.10786 -78.17781 723.70158
|
|
5165.0000 -81.95205 -79.21724 2.73481 2.06441 -78.63387 645.09239
|
|
5170.0000 -81.64671 -78.97978 2.66693 2.05950 -78.68536 638.42352
|
|
5175.0000 -81.31093 -79.23046 2.08047 2.04907 -78.79479 599.45540
|
|
5180.0000 -80.43467 -77.72227 2.71240 2.08342 -78.43431 616.85421
|
|
5185.0000 -81.79811 -78.62997 3.16815 2.08542 -78.41334 651.57178
|
|
5190.0000 -82.38677 -79.84387 2.54290 1.99767 -79.33424 581.31368
|
|
5195.0000 -81.70572 -79.22626 2.47946 1.97913 -79.52883 590.83496
|
|
5200.0000 -81.15470 -79.01520 2.13950 2.00876 -79.21785 600.21017
|
|
5205.0000 -81.61183 -78.99840 2.61343 2.03003 -78.99465 620.52069
|
|
5210.0000 -81.01660 -78.09388 2.92272 2.08373 -78.43109 646.98884
|
|
5215.0000 -81.01535 -78.43559 2.57976 2.05740 -78.70741 646.21934
|
|
5220.0000 -81.16174 -78.29704 2.86470 2.12525 -77.99531 679.79138
|
|
5225.0000 -82.02161 -78.76855 3.25306 2.04428 -78.84508 637.85915
|
|
5230.0000 -81.13266 -78.33768 2.79498 2.08740 -78.39252 660.16363
|
|
5235.0000 -81.25880 -77.78487 3.47393 2.15478 -77.68545 721.38661
|
|
5240.0000 -80.87433 -78.43919 2.43514 2.10355 -78.22305 678.73397
|
|
5245.0000 -81.50105 -78.37948 3.12156 2.06839 -78.59203 654.20206
|
|
5250.0000 -81.25319 -78.71111 2.54208 2.08399 -78.42831 662.44661
|
|
FREEZING PROCESS: loop number 22 T-loop= 610.00000000000000
|
|
main_MD> interactions number 22 at Temperature= 610.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.62034 -2.20446 -0.43100
|
|
force_rgl> df(natom) 0.03638 0.54250 1.55361
|
|
5255.0000 -81.06230 -79.10716 1.95514 2.02038 -79.09596 542.73235
|
|
5260.0000 -81.67516 -78.54934 3.12582 2.02607 -79.03625 550.96636
|
|
5265.0000 -81.48216 -78.44272 3.03945 2.06513 -78.62631 646.00885
|
|
5270.0000 -81.62173 -78.59950 3.02223 2.07701 -78.50165 665.67719
|
|
5275.0000 -81.68362 -78.77786 2.90575 2.03871 -78.90362 619.48628
|
|
5280.0000 -81.84205 -78.17047 3.67158 2.03000 -78.99494 612.50249
|
|
5285.0000 -81.50079 -78.93161 2.56918 2.06588 -78.61845 624.27029
|
|
5290.0000 -80.62848 -78.58573 2.04276 2.08357 -78.43278 654.83889
|
|
5295.0000 -82.19137 -79.66985 2.52152 2.02632 -79.03356 605.26581
|
|
5300.0000 -81.64432 -78.62229 3.02203 2.00619 -79.24483 587.73138
|
|
5305.0000 -82.15968 -80.06923 2.09044 2.00350 -79.27315 604.45968
|
|
5310.0000 -82.08416 -79.27688 2.80727 1.91822 -80.16812 511.46835
|
|
5315.0000 -81.52337 -78.96794 2.55544 2.02706 -79.02584 623.41559
|
|
5320.0000 -82.01102 -79.01654 2.99448 2.01123 -79.19194 576.60623
|
|
5325.0000 -81.34264 -77.99102 3.35162 2.10967 -78.15883 691.77802
|
|
5330.0000 -80.99227 -77.78848 3.20380 2.12918 -77.95403 701.79270
|
|
5335.0000 -80.48837 -77.61239 2.87598 2.12841 -77.96217 684.00314
|
|
5340.0000 -81.41388 -79.17862 2.23526 2.09644 -78.29772 646.20628
|
|
5345.0000 -81.20980 -78.61886 2.59094 2.01105 -79.19391 599.09334
|
|
5350.0000 -81.19063 -78.08437 3.10626 2.08582 -78.40909 653.97305
|
|
5355.0000 -82.31690 -79.49704 2.81986 2.05432 -78.73975 629.70194
|
|
5360.0000 -81.55115 -79.53746 2.01369 1.98655 -79.45095 565.26884
|
|
5365.0000 -82.26239 -79.70722 2.55517 1.94219 -79.91660 513.14485
|
|
5370.0000 -82.30847 -79.75137 2.55710 1.94732 -79.86276 549.13001
|
|
5375.0000 -82.20142 -79.80065 2.40077 1.95237 -79.80972 518.92438
|
|
5380.0000 -82.07780 -79.50879 2.56901 1.94397 -79.89792 544.03123
|
|
5385.0000 -82.11617 -80.29284 1.82333 1.93865 -79.95372 551.34670
|
|
5390.0000 -81.90076 -79.14746 2.75330 1.98568 -79.46013 559.37533
|
|
5395.0000 -81.80721 -79.52318 2.28403 1.99654 -79.34614 582.08677
|
|
5400.0000 -81.43089 -78.99239 2.43850 2.01113 -79.19305 596.83695
|
|
5405.0000 -81.52316 -79.44444 2.07873 1.99111 -79.40310 590.53928
|
|
5410.0000 -81.62865 -79.46294 2.16571 2.01374 -79.16558 590.01792
|
|
5415.0000 -82.28537 -80.03632 2.24906 1.95376 -79.79516 555.23659
|
|
5420.0000 -81.97757 -78.22566 3.75191 2.03662 -78.92549 647.23897
|
|
5425.0000 -81.77899 -78.83951 2.93948 2.09304 -78.33339 676.25231
|
|
5430.0000 -81.62553 -79.04129 2.58424 2.02831 -79.01276 617.59723
|
|
5435.0000 -81.31958 -78.89525 2.42433 2.04073 -78.88234 637.54986
|
|
5440.0000 -81.55873 -79.22459 2.33415 2.02544 -79.04284 602.08398
|
|
5445.0000 -82.04703 -79.44117 2.60586 1.98327 -79.48542 569.45428
|
|
5450.0000 -82.33515 -79.63918 2.69596 1.98426 -79.47502 568.33754
|
|
5455.0000 -82.27060 -79.29756 2.97304 2.01089 -79.19552 580.43266
|
|
5460.0000 -81.53289 -78.13725 3.39564 2.05916 -78.68897 645.43431
|
|
5465.0000 -81.82294 -78.63793 3.18501 2.04081 -78.88152 628.46252
|
|
5470.0000 -82.07393 -79.10270 2.97123 2.02911 -79.00427 622.10710
|
|
5475.0000 -81.91129 -79.51879 2.39250 2.00047 -79.30491 587.50301
|
|
5480.0000 -81.12445 -78.74016 2.38428 1.97110 -79.61310 525.51800
|
|
5485.0000 -80.45731 -77.99529 2.46202 2.05396 -78.74357 579.28495
|
|
5490.0000 -82.28502 -79.84279 2.44223 2.02574 -79.03971 602.40701
|
|
5495.0000 -81.49657 -79.48466 2.01190 1.95858 -79.74452 509.08393
|
|
5500.0000 -81.87096 -78.74081 3.13015 2.01473 -79.15520 596.54129
|
|
FREEZING PROCESS: loop number 23 T-loop= 585.00000000000000
|
|
main_MD> interactions number 23 at Temperature= 585.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.08370 1.29089 -1.13065
|
|
force_rgl> df(natom) 3.28637 -0.82223 1.44296
|
|
5505.0000 -81.75971 -79.41999 2.33972 2.00201 -79.28869 586.41690
|
|
5510.0000 -81.48587 -78.57746 2.90841 2.00556 -79.25152 564.17754
|
|
5515.0000 -81.72823 -79.03815 2.69008 2.05810 -78.70008 628.54847
|
|
5520.0000 -81.67286 -78.39041 3.28246 2.07591 -78.51313 642.03285
|
|
5525.0000 -81.56213 -78.80485 2.75728 2.03169 -78.97726 593.38204
|
|
5530.0000 -82.31028 -79.38208 2.92820 2.03613 -78.93062 620.06186
|
|
5535.0000 -80.61187 -78.43380 2.17807 1.99744 -79.33674 561.43854
|
|
5540.0000 -81.76643 -79.24938 2.51705 2.04331 -78.85526 565.34190
|
|
5545.0000 -82.32415 -79.37340 2.95075 2.01473 -79.15520 592.79902
|
|
5550.0000 -81.76881 -78.75647 3.01234 1.99897 -79.32066 607.46723
|
|
5555.0000 -81.81425 -79.06926 2.74499 2.04378 -78.85032 588.74949
|
|
5560.0000 -81.43814 -79.18798 2.25017 1.98895 -79.42577 579.13336
|
|
5565.0000 -81.52641 -79.37079 2.15562 1.96910 -79.63416 549.97872
|
|
5570.0000 -81.73668 -79.70572 2.03096 1.98778 -79.43810 552.51063
|
|
5575.0000 -81.75342 -77.74809 4.00533 2.04893 -78.79630 636.76687
|
|
5580.0000 -81.56903 -78.03668 3.53235 2.09390 -78.32436 666.82583
|
|
5585.0000 -81.88418 -79.22856 2.65562 2.06541 -78.62334 634.41522
|
|
5590.0000 -81.52125 -78.90778 2.61347 2.02314 -79.06695 618.70476
|
|
5595.0000 -82.39303 -79.92347 2.46956 2.01951 -79.10504 618.30645
|
|
5600.0000 -82.17963 -79.11140 3.06822 1.96032 -79.72631 563.50300
|
|
5605.0000 -81.53486 -79.03647 2.49839 1.98911 -79.42412 588.49335
|
|
5610.0000 -82.15812 -79.83498 2.32313 2.00310 -79.27731 585.43105
|
|
5615.0000 -81.70618 -78.76381 2.94238 2.02463 -79.05133 593.86057
|
|
5620.0000 -81.54394 -78.76418 2.77976 2.07372 -78.53612 665.07042
|
|
5625.0000 -81.66842 -79.62354 2.04488 1.99537 -79.35846 572.20460
|
|
5630.0000 -81.95940 -79.71732 2.24208 1.97484 -79.57386 548.75372
|
|
5635.0000 -81.55048 -79.22747 2.32301 1.95855 -79.74489 521.75288
|
|
5640.0000 -82.06772 -79.61625 2.45147 1.99289 -79.38443 557.49191
|
|
5645.0000 -81.92278 -79.33004 2.59275 2.01301 -79.17326 624.42236
|
|
5650.0000 -81.80976 -79.40898 2.40078 1.94781 -79.85759 536.90413
|
|
5655.0000 -82.03219 -79.30957 2.72261 1.96387 -79.68902 556.69665
|
|
5660.0000 -82.52611 -79.55169 2.97442 1.97182 -79.60555 581.45985
|
|
5665.0000 -82.27948 -79.41395 2.86553 2.01442 -79.15854 624.74491
|
|
5670.0000 -81.75644 -79.72213 2.03431 1.96972 -79.62766 607.58764
|
|
5675.0000 -82.03421 -78.92574 3.10847 1.97125 -79.61160 602.52582
|
|
5680.0000 -81.51175 -78.21119 3.30056 2.04484 -78.83921 634.01440
|
|
5685.0000 -81.58815 -78.85028 2.73787 2.04488 -78.83884 618.95522
|
|
5690.0000 -80.90320 -78.60582 2.29739 2.05364 -78.74685 615.91058
|
|
5695.0000 -81.24999 -78.63113 2.61886 2.03297 -78.96378 600.20898
|
|
5700.0000 -80.99753 -78.69867 2.29886 2.07270 -78.54688 621.44233
|
|
5705.0000 -81.42599 -79.13094 2.29505 2.01727 -79.12859 617.69645
|
|
5710.0000 -81.58524 -78.04006 3.54517 2.02375 -79.06055 639.43263
|
|
5715.0000 -81.61188 -78.83857 2.77331 2.10054 -78.25466 669.63592
|
|
5720.0000 -81.32924 -79.10714 2.22211 2.04252 -78.86363 590.20962
|
|
5725.0000 -81.80392 -78.91607 2.88785 2.02393 -79.05869 593.95275
|
|
5730.0000 -82.43385 -80.11695 2.31690 1.97005 -79.62414 562.44727
|
|
5735.0000 -82.14678 -79.58418 2.56260 1.94397 -79.89785 553.40829
|
|
5740.0000 -81.95404 -78.91511 3.03893 2.03468 -78.94590 608.96811
|
|
5745.0000 -82.31654 -80.04536 2.27117 1.99888 -79.32155 585.12965
|
|
5750.0000 -82.09491 -79.53018 2.56473 1.94049 -79.93436 565.48817
|
|
FREEZING PROCESS: loop number 24 T-loop= 560.00000000000000
|
|
main_MD> interactions number 24 at Temperature= 560.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.45446 -2.56804 3.58592
|
|
force_rgl> df(natom) -7.59864 -3.12188 3.98283
|
|
5755.0000 -81.98324 -79.86493 2.11830 2.01888 -79.11170 619.62444
|
|
5760.0000 -81.85039 -79.25240 2.59800 1.94392 -79.89842 528.79202
|
|
5765.0000 -81.45864 -79.04065 2.41799 1.99487 -79.36371 555.70388
|
|
5770.0000 -81.49745 -79.30083 2.19662 2.04655 -78.82128 606.14617
|
|
5775.0000 -82.59222 -79.60951 2.98270 1.98347 -79.48336 554.66471
|
|
5780.0000 -82.29021 -80.18565 2.10456 1.94118 -79.92711 557.17017
|
|
5785.0000 -82.31622 -79.58403 2.73220 1.94374 -79.90033 524.81205
|
|
5790.0000 -82.48492 -80.29005 2.19488 1.97182 -79.60555 557.20682
|
|
5795.0000 -82.56900 -79.74794 2.82106 1.92792 -80.06630 518.27857
|
|
5800.0000 -82.18721 -79.08060 3.10661 2.00427 -79.26499 585.59507
|
|
5805.0000 -81.74148 -79.65721 2.08427 2.02645 -79.03220 634.22056
|
|
5810.0000 -81.46555 -78.65862 2.80694 2.01477 -79.15484 575.04962
|
|
5815.0000 -82.16384 -79.31117 2.85268 2.00714 -79.23492 566.19220
|
|
5820.0000 -82.02345 -79.49997 2.52348 1.96614 -79.66524 527.19422
|
|
5825.0000 -82.11071 -79.55321 2.55750 1.94828 -79.85262 526.85824
|
|
5830.0000 -82.47272 -79.47222 3.00050 1.95958 -79.73406 555.59059
|
|
5835.0000 -81.48628 -79.76539 1.72090 1.97636 -79.55794 582.02926
|
|
5840.0000 -81.81864 -79.56414 2.25451 1.97886 -79.53170 568.29672
|
|
5845.0000 -82.08650 -79.63843 2.44807 2.01135 -79.19074 604.17279
|
|
5850.0000 -82.31172 -80.22574 2.08598 1.94259 -79.91240 541.05233
|
|
5855.0000 -82.42539 -79.78323 2.64216 1.94803 -79.85529 560.21903
|
|
5860.0000 -82.32903 -79.22536 3.10367 2.00153 -79.29379 602.46162
|
|
5865.0000 -82.00321 -79.55865 2.44456 1.97587 -79.56311 554.49274
|
|
5870.0000 -81.90105 -79.95860 1.94244 1.96444 -79.68307 555.30830
|
|
5875.0000 -81.46444 -78.39228 3.07216 2.00936 -79.21162 583.77910
|
|
5880.0000 -81.43672 -78.93949 2.49723 2.06197 -78.65948 610.39861
|
|
5885.0000 -82.23921 -79.42566 2.81355 1.99615 -79.35019 569.19449
|
|
5890.0000 -82.41171 -79.92901 2.48270 1.97867 -79.53373 541.49118
|
|
5895.0000 -81.81430 -79.33572 2.47858 1.95459 -79.78637 553.86924
|
|
5900.0000 -82.31021 -79.32923 2.98098 2.00571 -79.24986 599.25225
|
|
5905.0000 -82.57213 -79.86023 2.71190 1.93657 -79.97548 513.96187
|
|
5910.0000 -82.15219 -80.34786 1.80433 1.92978 -80.04678 497.67545
|
|
5915.0000 -81.55927 -79.37426 2.18501 1.99250 -79.38855 563.76561
|
|
5920.0000 -81.61539 -79.39284 2.22256 1.99111 -79.40314 555.98344
|
|
5925.0000 -81.37148 -78.95117 2.42031 2.02988 -78.99629 583.96781
|
|
5930.0000 -82.69650 -80.24835 2.44815 1.96825 -79.64305 537.99337
|
|
5935.0000 -82.38490 -80.34602 2.03888 1.93627 -79.97866 533.42027
|
|
5940.0000 -82.01261 -79.00096 3.01165 1.99665 -79.34499 596.58110
|
|
5945.0000 -81.12392 -78.89427 2.22964 2.01650 -79.13671 582.14592
|
|
5950.0000 -81.46767 -78.94142 2.52624 2.01176 -79.18646 622.54878
|
|
5955.0000 -82.50675 -79.68961 2.81715 2.03593 -78.93272 635.59008
|
|
5960.0000 -82.15601 -79.75157 2.40444 1.94060 -79.93323 528.65816
|
|
5965.0000 -82.61881 -80.97279 1.64601 1.87517 -80.61989 496.48159
|
|
5970.0000 -82.23466 -80.42729 1.80736 1.84198 -80.96828 448.06102
|
|
5975.0000 -82.20870 -79.95916 2.24954 1.91575 -80.19409 526.92192
|
|
5980.0000 -82.59398 -80.29931 2.29467 1.92133 -80.13553 544.65128
|
|
5985.0000 -82.46766 -79.56364 2.90401 1.93661 -79.97516 563.64404
|
|
5990.0000 -82.83517 -80.13068 2.70449 1.93069 -80.03720 543.95324
|
|
5995.0000 -82.71329 -79.66526 3.04803 1.97142 -79.60978 543.64448
|
|
6000.0000 -82.16875 -79.40960 2.75915 2.01946 -79.10562 604.78757
|
|
FREEZING PROCESS: loop number 25 T-loop= 535.00000000000000
|
|
main_MD> interactions number 25 at Temperature= 535.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.96980 -0.12307 0.52656
|
|
force_rgl> df(natom) -1.07145 -1.30070 -1.50207
|
|
6005.0000 -81.82836 -78.79577 3.03259 2.01164 -79.18762 622.17192
|
|
6010.0000 -82.93554 -80.02659 2.90895 1.95612 -79.77031 557.53679
|
|
6015.0000 -82.62549 -80.38989 2.23561 1.90135 -80.34520 507.00533
|
|
6020.0000 -83.05728 -80.78420 2.27308 1.88475 -80.51936 487.16515
|
|
6025.0000 -82.36188 -80.55307 1.80881 1.85582 -80.82301 444.15831
|
|
6030.0000 -82.58067 -80.25189 2.32878 1.87654 -80.60560 472.38428
|
|
6035.0000 -82.20123 -79.97699 2.22425 1.95167 -79.81709 562.90910
|
|
6040.0000 -82.51291 -80.24586 2.26705 1.92376 -80.10993 491.89460
|
|
6045.0000 -82.34554 -80.32395 2.02159 1.89266 -80.43632 467.96687
|
|
6050.0000 -82.66069 -80.37250 2.28819 1.91529 -80.19885 498.54561
|
|
6055.0000 -82.40266 -79.87967 2.52299 1.97586 -79.56315 577.42853
|
|
6060.0000 -82.21668 -79.45527 2.76141 1.97237 -79.59986 537.72196
|
|
6065.0000 -82.63120 -79.93012 2.70108 1.94875 -79.84773 540.12368
|
|
6070.0000 -81.88213 -79.54875 2.33338 1.92046 -80.14460 537.26114
|
|
6075.0000 -82.89220 -80.33827 2.55393 1.93774 -79.96329 549.80037
|
|
6080.0000 -82.89214 -81.08151 1.81062 1.85578 -80.82347 463.37437
|
|
6085.0000 -82.79021 -80.33018 2.46002 1.89479 -80.41404 522.58213
|
|
6090.0000 -82.10772 -80.06099 2.04673 1.92341 -80.11365 527.83499
|
|
6095.0000 -82.29381 -79.62288 2.67093 1.94066 -79.93266 544.85092
|
|
6100.0000 -81.84419 -79.56091 2.28328 1.97682 -79.55312 586.55555
|
|
6105.0000 -82.20448 -80.17344 2.03104 1.95496 -79.78251 536.57625
|
|
6110.0000 -82.81652 -80.36154 2.45498 1.92094 -80.13961 539.22837
|
|
6115.0000 -82.55427 -80.62489 1.92938 1.90754 -80.28026 514.71474
|
|
6120.0000 -82.08195 -79.67755 2.40439 1.90955 -80.25910 513.73658
|
|
6125.0000 -82.48699 -80.49912 1.98787 1.94103 -79.92871 534.16921
|
|
6130.0000 -82.93524 -80.86717 2.06807 1.84880 -80.89665 440.87451
|
|
6135.0000 -82.36778 -80.38731 1.98047 1.87483 -80.62347 473.85776
|
|
6140.0000 -82.48072 -80.17429 2.30643 1.89681 -80.39277 485.19042
|
|
6145.0000 -82.57180 -80.59871 1.97310 1.89307 -80.43208 483.06566
|
|
6150.0000 -81.64660 -79.46307 2.18353 1.88776 -80.48776 479.71589
|
|
6155.0000 -82.20309 -80.35441 1.84868 1.96249 -79.70352 547.66043
|
|
6160.0000 -82.28840 -80.21560 2.07280 1.92356 -80.11205 500.69496
|
|
6165.0000 -82.57506 -79.94560 2.62946 1.92746 -80.07117 510.77700
|
|
6170.0000 -82.67431 -80.58264 2.09167 1.89265 -80.43647 482.18756
|
|
6175.0000 -82.25635 -79.55416 2.70219 1.92583 -80.08825 518.78667
|
|
6180.0000 -81.60223 -78.89980 2.70242 2.00570 -79.25005 598.74587
|
|
6185.0000 -82.01488 -79.98446 2.03042 1.99013 -79.41341 574.93623
|
|
6190.0000 -82.72217 -80.40091 2.32126 1.95210 -79.81250 539.41154
|
|
6195.0000 -82.42736 -80.01030 2.41706 1.97663 -79.55507 573.44078
|
|
6200.0000 -82.89642 -80.04014 2.85628 1.93938 -79.94600 534.21105
|
|
6205.0000 -82.05079 -79.71736 2.33343 1.93629 -79.97852 525.44785
|
|
6210.0000 -82.63532 -79.81915 2.81617 1.93856 -79.95461 549.86932
|
|
6215.0000 -82.25337 -79.78791 2.46546 1.96237 -79.70474 592.11909
|
|
6220.0000 -82.41934 -80.16723 2.25212 1.93711 -79.96989 551.44668
|
|
6225.0000 -81.99376 -79.95220 2.04156 1.94147 -79.92415 569.46308
|
|
6230.0000 -82.13794 -79.60686 2.53108 1.91939 -80.15581 509.43683
|
|
6235.0000 -81.56903 -79.31160 2.25743 2.00310 -79.27727 612.40024
|
|
6240.0000 -81.76781 -78.43233 3.33548 2.02448 -79.05296 608.79786
|
|
6245.0000 -82.39293 -79.93118 2.46176 1.98678 -79.44861 585.76478
|
|
6250.0000 -82.11781 -79.62826 2.48955 1.95168 -79.81700 548.40910
|
|
FREEZING PROCESS: loop number 26 T-loop= 510.00000000000000
|
|
main_MD> interactions number 26 at Temperature= 510.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.82300 -1.81998 -0.42537
|
|
force_rgl> df(natom) 3.50471 4.51917 1.47102
|
|
6255.0000 -82.29286 -79.70121 2.59165 1.97077 -79.61664 557.51538
|
|
6260.0000 -82.43775 -79.85528 2.58248 1.96308 -79.69729 569.78026
|
|
6265.0000 -82.10688 -79.71332 2.39356 1.92522 -80.09468 534.95503
|
|
6270.0000 -83.11711 -80.56203 2.55508 1.93745 -79.96628 545.94256
|
|
6275.0000 -82.57102 -81.15614 1.41488 1.83542 -81.03715 444.18241
|
|
6280.0000 -82.47217 -80.68245 1.78972 1.87206 -80.65260 472.89172
|
|
6285.0000 -82.45506 -80.38080 2.07426 1.85815 -80.79851 453.51882
|
|
6290.0000 -82.70454 -80.32609 2.37845 1.89417 -80.42052 490.06835
|
|
6295.0000 -81.93332 -79.20324 2.73008 1.95249 -79.80843 568.08899
|
|
6300.0000 -81.96477 -78.88358 3.08119 2.02824 -79.01345 597.76446
|
|
6305.0000 -81.41622 -78.61532 2.80090 2.05856 -78.69519 619.51203
|
|
6310.0000 -81.11928 -78.27359 2.84570 2.05938 -78.68660 567.45724
|
|
6315.0000 -82.42820 -79.91715 2.51105 2.00398 -79.26802 590.95796
|
|
6320.0000 -82.16774 -80.34425 1.82349 1.92837 -80.06161 530.66455
|
|
6325.0000 -82.44386 -80.27152 2.17233 1.91986 -80.15094 512.30728
|
|
6330.0000 -82.28134 -80.55908 1.72225 1.90147 -80.34395 482.01881
|
|
6335.0000 -82.83414 -80.99589 1.83825 1.85230 -80.85991 444.96596
|
|
6340.0000 -82.90880 -80.87790 2.03090 1.82653 -81.13037 435.25791
|
|
6345.0000 -82.79327 -80.62556 2.16771 1.85661 -80.81470 475.80109
|
|
6350.0000 -82.58387 -80.62241 1.96146 1.86663 -80.70960 467.69604
|
|
6355.0000 -82.98957 -80.71070 2.27886 1.88001 -80.56917 482.61638
|
|
6360.0000 -82.77052 -80.94326 1.82725 1.86294 -80.74824 459.90795
|
|
6365.0000 -82.38810 -80.00701 2.38109 1.89682 -80.39271 502.39669
|
|
6370.0000 -83.06342 -80.68957 2.37386 1.94047 -79.93456 549.40679
|
|
6375.0000 -82.46832 -80.39660 2.07172 1.90534 -80.30326 495.91131
|
|
6380.0000 -82.20511 -80.06826 2.13685 1.91527 -80.19906 503.14449
|
|
6385.0000 -82.15046 -79.92245 2.22801 1.92242 -80.12405 489.76874
|
|
6390.0000 -82.66627 -81.04241 1.62386 1.89446 -80.41749 487.65823
|
|
6395.0000 -82.68739 -80.68021 2.00718 1.85429 -80.83911 463.40973
|
|
6400.0000 -81.39732 -78.78456 2.61276 1.95619 -79.76966 557.86138
|
|
6405.0000 -82.33247 -79.76788 2.56459 1.97250 -79.59840 549.88034
|
|
6410.0000 -82.60106 -80.86136 1.73970 1.90336 -80.32402 503.62785
|
|
6415.0000 -82.70356 -80.61547 2.08809 1.87038 -80.67024 484.78193
|
|
6420.0000 -82.38125 -80.21331 2.16794 1.87636 -80.60741 487.93134
|
|
6425.0000 -82.91270 -80.50385 2.40885 1.89416 -80.42061 519.11954
|
|
6430.0000 -82.56249 -79.79275 2.76974 1.88954 -80.46909 507.09049
|
|
6435.0000 -82.84178 -80.64970 2.19208 1.90612 -80.29513 523.68895
|
|
6440.0000 -82.54675 -80.25477 2.29198 1.90216 -80.33666 524.68685
|
|
6445.0000 -81.78485 -79.59258 2.19227 1.95477 -79.78451 561.05275
|
|
6450.0000 -82.09031 -80.53253 1.55779 1.93364 -80.00630 536.83712
|
|
6455.0000 -82.37080 -80.21131 2.15949 1.91351 -80.21751 506.37184
|
|
6460.0000 -82.86270 -80.82038 2.04232 1.89495 -80.41233 504.26568
|
|
6465.0000 -83.20462 -80.87521 2.32940 1.85556 -80.82578 463.34687
|
|
6470.0000 -83.02109 -80.71632 2.30477 1.82685 -81.12709 443.18083
|
|
6475.0000 -82.68645 -80.27232 2.41413 1.92538 -80.09298 524.48147
|
|
6480.0000 -82.53394 -80.16582 2.36812 1.90081 -80.35084 510.65197
|
|
6485.0000 -83.00648 -80.80202 2.20447 1.90092 -80.34964 509.90288
|
|
6490.0000 -82.23893 -79.91519 2.32374 1.89163 -80.44717 494.59546
|
|
6495.0000 -82.82392 -80.81225 2.01167 1.91835 -80.16674 525.39954
|
|
6500.0000 -82.97543 -80.83956 2.13587 1.84771 -80.90811 449.42579
|
|
FREEZING PROCESS: loop number 27 T-loop= 485.00000000000000
|
|
main_MD> interactions number 27 at Temperature= 485.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.41718 0.82645 0.91906
|
|
force_rgl> df(natom) 0.72790 -3.30634 3.77441
|
|
6505.0000 -83.03488 -80.50962 2.52526 1.88871 -80.47778 499.04390
|
|
6510.0000 -82.11809 -79.66098 2.45712 1.92193 -80.12913 509.17854
|
|
6515.0000 -82.59816 -80.37719 2.22097 1.92200 -80.12843 519.01177
|
|
6520.0000 -82.37877 -80.61325 1.76552 1.87500 -80.62176 462.47996
|
|
6525.0000 -82.68708 -80.60361 2.08347 1.89242 -80.43893 488.51170
|
|
6530.0000 -82.37481 -80.37910 1.99571 1.88807 -80.48459 494.87269
|
|
6535.0000 -82.61360 -80.50360 2.11000 1.87841 -80.58589 471.93484
|
|
6540.0000 -83.19074 -80.58692 2.60382 1.89788 -80.38157 499.96263
|
|
6545.0000 -82.11180 -80.47733 1.63446 1.86254 -80.75244 476.22466
|
|
6550.0000 -82.91447 -80.68894 2.22552 1.86420 -80.73505 466.87823
|
|
6555.0000 -83.22315 -81.43877 1.78438 1.83917 -80.99772 449.24916
|
|
6560.0000 -83.07356 -80.84391 2.22966 1.82468 -81.14982 438.67042
|
|
6565.0000 -83.24686 -80.98932 2.25754 1.85510 -80.83055 461.04347
|
|
6570.0000 -83.20913 -81.62536 1.58378 1.78977 -81.51620 392.93610
|
|
6575.0000 -82.70292 -81.00244 1.70048 1.82916 -81.10280 430.44778
|
|
6580.0000 -82.86436 -80.66913 2.19524 1.88092 -80.55957 492.02483
|
|
6585.0000 -82.48617 -79.54938 2.93679 1.90292 -80.32874 495.18924
|
|
6590.0000 -82.18487 -80.11648 2.06839 1.94416 -79.89592 514.61729
|
|
6595.0000 -82.47250 -80.51741 1.95508 1.87617 -80.60939 464.71756
|
|
6600.0000 -82.33560 -80.31913 2.01647 1.89671 -80.39387 509.62095
|
|
6605.0000 -82.59337 -80.95899 1.63438 1.87480 -80.62385 490.56472
|
|
6610.0000 -82.46217 -80.56383 1.89833 1.87494 -80.62237 484.13626
|
|
6615.0000 -82.52300 -80.42458 2.09843 1.89660 -80.39506 494.26945
|
|
6620.0000 -82.27435 -79.82077 2.45358 1.90189 -80.33948 512.75537
|
|
6625.0000 -82.95874 -80.89683 2.06192 1.90439 -80.31325 509.89695
|
|
6630.0000 -83.43027 -81.36475 2.06552 1.81820 -81.21788 437.47770
|
|
6635.0000 -82.58894 -80.71897 1.86997 1.84692 -80.91646 462.84571
|
|
6640.0000 -82.84212 -81.01176 1.83036 1.87499 -80.62181 493.71327
|
|
6645.0000 -83.14782 -81.02168 2.12614 1.84034 -80.98552 447.93061
|
|
6650.0000 -82.70866 -80.78772 1.92094 1.83034 -81.09044 438.20695
|
|
6655.0000 -82.20413 -79.64790 2.55623 1.92882 -80.05691 534.59321
|
|
6660.0000 -82.46975 -80.38232 2.08744 1.93767 -79.96398 525.02155
|
|
6665.0000 -82.50998 -80.47248 2.03750 1.86874 -80.68744 471.81993
|
|
6670.0000 -82.72206 -80.57226 2.14980 1.87671 -80.60379 491.72753
|
|
6675.0000 -83.02689 -80.44563 2.58127 1.90862 -80.26889 512.87876
|
|
6680.0000 -83.22722 -81.06784 2.15937 1.87874 -80.58243 489.77883
|
|
6685.0000 -82.84136 -81.04778 1.79357 1.85689 -80.81181 470.28255
|
|
6690.0000 -82.90219 -80.62747 2.27472 1.86069 -80.77186 475.00601
|
|
6695.0000 -83.17741 -81.64071 1.53671 1.84448 -80.94200 448.14314
|
|
6700.0000 -83.03960 -81.21761 1.82200 1.80434 -81.36331 424.16621
|
|
6705.0000 -82.92865 -80.88986 2.03880 1.83098 -81.08371 422.98602
|
|
6710.0000 -82.39069 -80.44998 1.94071 1.88008 -80.56842 474.50422
|
|
6715.0000 -82.82119 -80.60976 2.21142 1.92051 -80.14408 511.77335
|
|
6720.0000 -82.30567 -80.23934 2.06633 1.91379 -80.21459 502.95991
|
|
6725.0000 -82.80691 -81.19088 1.61603 1.86463 -80.73060 477.20518
|
|
6730.0000 -82.57540 -80.75929 1.81611 1.82188 -81.17920 437.78533
|
|
6735.0000 -82.92403 -80.82086 2.10317 1.86123 -80.76624 466.39725
|
|
6740.0000 -82.85050 -81.02500 1.82549 1.84345 -80.95285 451.54999
|
|
6745.0000 -83.17349 -80.72739 2.44610 1.85036 -80.88029 459.10299
|
|
6750.0000 -82.45242 -80.56967 1.88275 1.87606 -80.61060 480.78123
|
|
FREEZING PROCESS: loop number 28 T-loop= 460.00000000000000
|
|
main_MD> interactions number 28 at Temperature= 460.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.04343 -0.90720 -1.51661
|
|
force_rgl> df(natom) 0.59659 -1.21626 2.99327
|
|
6755.0000 -82.05599 -79.99937 2.05662 1.89705 -80.39026 500.18140
|
|
6760.0000 -83.17841 -81.22583 1.95258 1.88663 -80.49963 487.81461
|
|
6765.0000 -81.81942 -80.14348 1.67594 1.90327 -80.32500 512.10515
|
|
6770.0000 -83.51665 -81.48606 2.03059 1.84991 -80.88509 447.00652
|
|
6775.0000 -83.33552 -81.54035 1.79517 1.79269 -81.48562 399.29374
|
|
6780.0000 -83.47699 -81.71037 1.76662 1.77189 -81.70387 380.96822
|
|
6785.0000 -83.24098 -81.34714 1.89384 1.80611 -81.34473 409.73328
|
|
6790.0000 -82.12556 -79.93723 2.18832 1.88037 -80.56533 485.92712
|
|
6795.0000 -83.17538 -81.16816 2.00722 1.88144 -80.55410 464.93006
|
|
6800.0000 -82.89298 -80.32418 2.56880 1.90633 -80.29285 494.53344
|
|
6805.0000 -82.99672 -81.40421 1.59251 1.87332 -80.63931 481.34746
|
|
6810.0000 -83.11016 -80.83812 2.27204 1.82552 -81.14101 444.35559
|
|
6815.0000 -82.86572 -81.06357 1.80215 1.86057 -80.77321 491.27357
|
|
6820.0000 -82.89931 -81.18352 1.71579 1.82241 -81.17369 428.27320
|
|
6825.0000 -82.89838 -80.62623 2.27214 1.84237 -80.96417 435.56597
|
|
6830.0000 -83.07675 -81.16039 1.91636 1.86713 -80.70426 469.33034
|
|
6835.0000 -82.67947 -80.89653 1.78294 1.83215 -81.07140 437.70154
|
|
6840.0000 -82.89655 -81.12863 1.76792 1.84162 -80.97207 447.90197
|
|
6845.0000 -82.24469 -79.90580 2.33889 1.88038 -80.56530 494.44458
|
|
6850.0000 -82.53163 -80.27964 2.25199 1.90694 -80.28655 514.89143
|
|
6855.0000 -82.21002 -79.93295 2.27707 1.89774 -80.38306 495.49455
|
|
6860.0000 -82.97251 -80.24131 2.73121 1.92479 -80.09917 519.90892
|
|
6865.0000 -83.07052 -80.98078 2.08973 1.86527 -80.72388 450.21584
|
|
6870.0000 -82.67222 -80.26192 2.41031 1.86277 -80.75012 443.02730
|
|
6875.0000 -82.53191 -80.60129 1.93062 1.85422 -80.83977 428.35805
|
|
6880.0000 -82.75101 -80.64947 2.10153 1.88189 -80.54939 450.87311
|
|
6885.0000 -82.99091 -81.23272 1.75819 1.82145 -81.18373 402.95234
|
|
6890.0000 -82.98951 -81.25347 1.73604 1.82220 -81.17588 402.71207
|
|
6895.0000 -82.37708 -80.53913 1.83795 1.84784 -80.90679 421.62161
|
|
6900.0000 -83.30865 -81.37346 1.93519 1.86764 -80.69893 473.90285
|
|
6905.0000 -83.34836 -81.06713 2.28123 1.82029 -81.19590 434.31248
|
|
6910.0000 -82.88217 -80.96683 1.91534 1.83484 -81.04320 452.33096
|
|
6915.0000 -82.78005 -80.78552 1.99453 1.82112 -81.18724 418.54579
|
|
6920.0000 -82.73829 -80.66732 2.07097 1.85656 -80.81528 475.62513
|
|
6925.0000 -82.96194 -80.79489 2.16705 1.82148 -81.18338 432.23464
|
|
6930.0000 -82.76803 -80.99549 1.77254 1.83792 -81.01086 436.60884
|
|
6935.0000 -83.37567 -81.47277 1.90290 1.79594 -81.45144 415.70940
|
|
6940.0000 -83.21241 -81.19815 2.01426 1.81498 -81.25161 428.64450
|
|
6945.0000 -82.25935 -80.60448 1.65486 1.82349 -81.16227 429.60048
|
|
6950.0000 -82.32207 -80.52132 1.80075 1.86228 -80.75523 468.29837
|
|
6955.0000 -82.68510 -80.50397 2.18112 1.89068 -80.45713 480.21589
|
|
6960.0000 -82.88783 -80.76585 2.12198 1.84845 -80.90033 433.20396
|
|
6965.0000 -83.10665 -81.20645 1.90020 1.83594 -81.03161 430.37250
|
|
6970.0000 -82.77178 -80.42077 2.35101 1.88069 -80.56201 467.93956
|
|
6975.0000 -82.18595 -80.51563 1.67032 1.89660 -80.39506 477.99355
|
|
6980.0000 -82.49896 -80.31056 2.18840 1.90100 -80.34883 459.25079
|
|
6985.0000 -82.84018 -80.28531 2.55487 1.87558 -80.61563 466.41711
|
|
6990.0000 -82.53155 -80.36024 2.17131 1.91854 -80.16472 494.83158
|
|
6995.0000 -82.31800 -80.74398 1.57402 1.89163 -80.44719 462.92807
|
|
7000.0000 -82.60718 -80.57132 2.03586 1.88106 -80.55813 440.94672
|
|
FREEZING PROCESS: loop number 29 T-loop= 435.00000000000000
|
|
main_MD> interactions number 29 at Temperature= 435.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.92969 1.61820 5.10351
|
|
force_rgl> df(natom) 2.10113 -1.99496 -5.71524
|
|
7005.0000 -82.69464 -80.86788 1.82676 1.87279 -80.64496 449.81819
|
|
7010.0000 -82.92482 -80.81854 2.10628 1.84264 -80.96129 438.90279
|
|
7015.0000 -82.88285 -80.99462 1.88823 1.85088 -80.87483 432.25862
|
|
7020.0000 -82.54964 -80.78380 1.76584 1.89318 -80.43088 488.39504
|
|
7025.0000 -82.97857 -80.89202 2.08654 1.85699 -80.81077 448.87290
|
|
7030.0000 -82.76976 -81.00831 1.76145 1.83418 -81.05014 442.17696
|
|
7035.0000 -83.14432 -81.31271 1.83161 1.81722 -81.22817 413.69206
|
|
7040.0000 -82.82527 -81.17609 1.64918 1.79035 -81.51008 386.54155
|
|
7045.0000 -83.24876 -81.31351 1.93525 1.80361 -81.37095 424.10623
|
|
7050.0000 -83.13081 -81.02127 2.10954 1.80542 -81.35196 401.40466
|
|
7055.0000 -82.92733 -81.39693 1.53040 1.82698 -81.12572 438.33964
|
|
7060.0000 -83.07517 -80.81094 2.26423 1.80744 -81.33081 390.23278
|
|
7065.0000 -82.88765 -81.01433 1.87332 1.82014 -81.19745 410.95487
|
|
7070.0000 -83.23095 -81.29049 1.94046 1.84034 -80.98552 437.17307
|
|
7075.0000 -82.97278 -81.00535 1.96744 1.82488 -81.14770 421.75638
|
|
7080.0000 -82.58618 -80.52312 2.06306 1.89838 -80.37638 487.02665
|
|
7085.0000 -82.07021 -80.24281 1.82740 1.86893 -80.68541 467.08199
|
|
7090.0000 -82.48642 -80.45782 2.02860 1.89120 -80.45168 485.83832
|
|
7095.0000 -82.75127 -80.74079 2.01048 1.87102 -80.66347 458.75322
|
|
7100.0000 -82.37694 -80.34478 2.03216 1.89448 -80.41731 480.49243
|
|
7105.0000 -82.01670 -80.29675 1.71995 1.91572 -80.19432 496.95576
|
|
7110.0000 -82.63683 -80.82847 1.80836 1.85085 -80.87518 429.44255
|
|
7115.0000 -82.98158 -81.12587 1.85572 1.85129 -80.87054 428.61320
|
|
7120.0000 -82.57667 -80.62251 1.95416 1.86634 -80.71256 474.11601
|
|
7125.0000 -83.16640 -81.42251 1.74389 1.84541 -80.93231 451.80743
|
|
7130.0000 -82.50346 -80.47870 2.02476 1.83637 -81.02714 458.55978
|
|
7135.0000 -82.37196 -80.81185 1.56011 1.88689 -80.49691 489.26670
|
|
7140.0000 -83.23702 -81.47950 1.75752 1.82989 -81.09517 421.60562
|
|
7145.0000 -83.03768 -80.88709 2.15059 1.80459 -81.36068 414.23473
|
|
7150.0000 -83.59380 -81.82169 1.77212 1.80967 -81.30731 409.00249
|
|
7155.0000 -83.27316 -81.54736 1.72580 1.78926 -81.52161 392.15338
|
|
7160.0000 -82.94714 -81.15004 1.79710 1.76646 -81.76085 374.52245
|
|
7165.0000 -83.34070 -80.82855 2.51216 1.86876 -80.68720 464.64808
|
|
7170.0000 -82.68793 -80.56012 2.12781 1.87228 -80.65027 468.43150
|
|
7175.0000 -82.62957 -80.82031 1.80926 1.84886 -80.89603 420.83848
|
|
7180.0000 -82.65424 -80.44356 2.21068 1.88298 -80.53801 461.33915
|
|
7185.0000 -83.23738 -81.03775 2.19963 1.86691 -80.70660 484.15371
|
|
7190.0000 -83.54407 -81.77867 1.76540 1.80314 -81.37591 406.36929
|
|
7195.0000 -83.07350 -81.33095 1.74255 1.75775 -81.85223 363.90484
|
|
7200.0000 -83.35053 -81.90285 1.44768 1.76377 -81.78907 367.83641
|
|
7205.0000 -83.46439 -81.43680 2.02760 1.76915 -81.73266 369.94192
|
|
7210.0000 -82.69007 -81.39002 1.30005 1.81354 -81.26671 410.74193
|
|
7215.0000 -82.97720 -80.79671 2.18049 1.81128 -81.29043 410.68715
|
|
7220.0000 -83.01259 -81.08241 1.93018 1.81296 -81.27281 399.43715
|
|
7225.0000 -83.49370 -81.42705 2.06665 1.80943 -81.30984 415.21804
|
|
7230.0000 -82.77085 -80.41659 2.35426 1.83511 -81.04031 453.15501
|
|
7235.0000 -82.87281 -81.07187 1.80094 1.85681 -80.81266 435.49859
|
|
7240.0000 -83.14040 -81.37713 1.76327 1.83583 -81.03278 424.11452
|
|
7245.0000 -82.95306 -81.48853 1.46454 1.80978 -81.30619 405.85307
|
|
7250.0000 -82.70994 -81.08949 1.62046 1.79951 -81.41394 361.23606
|
|
FREEZING PROCESS: loop number 30 T-loop= 410.00000000000000
|
|
main_MD> interactions number 30 at Temperature= 410.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.51360 -0.50399 -0.68295
|
|
force_rgl> df(natom) -0.49197 -0.16499 -0.10373
|
|
7255.0000 -83.29664 -81.86199 1.43465 1.77892 -81.63010 375.00790
|
|
7260.0000 -83.68605 -81.57931 2.10674 1.77925 -81.62661 376.14138
|
|
7265.0000 -83.15937 -81.44153 1.71784 1.78465 -81.56993 383.03135
|
|
7270.0000 -83.31254 -81.33223 1.98030 1.79157 -81.49728 396.39351
|
|
7275.0000 -83.14175 -81.24810 1.89365 1.82768 -81.11836 429.63712
|
|
7280.0000 -83.46590 -81.90646 1.55945 1.79562 -81.45477 403.87182
|
|
7285.0000 -83.49679 -81.52543 1.97135 1.77834 -81.63622 395.95442
|
|
7290.0000 -83.49305 -81.82666 1.66639 1.77637 -81.65685 383.15902
|
|
7295.0000 -83.31504 -81.76187 1.55316 1.78139 -81.60414 383.71991
|
|
7300.0000 -83.28661 -81.49615 1.79046 1.76908 -81.73338 384.62438
|
|
7305.0000 -83.15724 -81.57281 1.58443 1.79047 -81.50888 401.46631
|
|
7310.0000 -83.58372 -82.01252 1.57119 1.77917 -81.62745 376.77905
|
|
7315.0000 -83.61209 -81.88561 1.72649 1.77695 -81.65073 397.84335
|
|
7320.0000 -83.54897 -81.67457 1.87440 1.75369 -81.89484 359.87964
|
|
7325.0000 -83.03178 -81.76138 1.27039 1.76413 -81.78531 369.27683
|
|
7330.0000 -83.38153 -81.31493 2.06660 1.77832 -81.63635 379.26080
|
|
7335.0000 -83.24376 -81.21957 2.02419 1.80735 -81.33176 415.50069
|
|
7340.0000 -83.04736 -81.38553 1.66183 1.82095 -81.18895 425.20453
|
|
7345.0000 -83.41064 -81.29692 2.11372 1.80619 -81.34390 423.79483
|
|
7350.0000 -83.38905 -81.79926 1.58980 1.77442 -81.67733 368.37566
|
|
7355.0000 -83.17022 -81.85238 1.31784 1.77047 -81.71873 357.41928
|
|
7360.0000 -83.42737 -81.92734 1.50003 1.77862 -81.63326 371.60421
|
|
7365.0000 -82.91182 -81.52828 1.38354 1.78597 -81.55608 374.87901
|
|
7370.0000 -83.22082 -81.13327 2.08755 1.81587 -81.24224 429.32632
|
|
7375.0000 -83.38049 -81.62880 1.75169 1.79137 -81.49944 395.95586
|
|
7380.0000 -83.35951 -81.70537 1.65414 1.78714 -81.54377 391.84281
|
|
7385.0000 -83.30381 -81.64966 1.65415 1.79868 -81.42272 400.11617
|
|
7390.0000 -83.27183 -81.87254 1.39929 1.75991 -81.82964 371.50990
|
|
7395.0000 -83.28451 -81.65997 1.62454 1.78022 -81.61641 383.35819
|
|
7400.0000 -82.78241 -81.10117 1.68124 1.80586 -81.34740 395.10721
|
|
7405.0000 -83.25995 -81.13214 2.12781 1.83740 -81.01635 437.83299
|
|
7410.0000 -83.38007 -81.81798 1.56209 1.81374 -81.26463 415.92406
|
|
7415.0000 -83.46192 -81.48530 1.97662 1.81693 -81.23111 429.21413
|
|
7420.0000 -83.36748 -81.75094 1.61654 1.77857 -81.63372 386.01389
|
|
7425.0000 -83.01760 -81.36984 1.64776 1.79988 -81.41006 406.28447
|
|
7430.0000 -82.92178 -81.15990 1.76188 1.81377 -81.26437 411.65247
|
|
7435.0000 -83.08528 -81.44643 1.63885 1.80210 -81.38681 407.50488
|
|
7440.0000 -83.12504 -81.57950 1.54554 1.79208 -81.49196 372.71215
|
|
7445.0000 -83.21493 -81.83604 1.37890 1.79223 -81.49036 383.97238
|
|
7450.0000 -83.38629 -81.89373 1.49257 1.76139 -81.81406 363.46469
|
|
7455.0000 -82.89855 -81.18668 1.71187 1.80497 -81.35668 417.77613
|
|
7460.0000 -82.88760 -81.10572 1.78189 1.78564 -81.55952 383.76246
|
|
7465.0000 -83.22069 -81.39428 1.82641 1.81359 -81.26621 414.89622
|
|
7470.0000 -83.22315 -81.65383 1.56931 1.80091 -81.39933 411.66512
|
|
7475.0000 -83.45107 -81.49935 1.95171 1.77676 -81.65279 381.93789
|
|
7480.0000 -82.99343 -81.26127 1.73216 1.78708 -81.54440 389.90876
|
|
7485.0000 -82.87665 -81.18740 1.68924 1.83885 -81.00107 435.53720
|
|
7490.0000 -83.39009 -81.49281 1.89728 1.80186 -81.38936 414.13358
|
|
7495.0000 -82.65503 -80.78317 1.87185 1.82393 -81.15771 445.13213
|
|
7500.0000 -83.57498 -82.01479 1.56019 1.80416 -81.36519 398.33637
|
|
FREEZING PROCESS: loop number 31 T-loop= 385.00000000000000
|
|
main_MD> interactions number 31 at Temperature= 385.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.73536 1.78066 1.18118
|
|
force_rgl> df(natom) 1.90555 0.63771 -0.61135
|
|
7505.0000 -83.04692 -81.58884 1.45807 1.76075 -81.82083 337.73887
|
|
7510.0000 -83.64305 -82.13957 1.50348 1.74991 -81.93455 339.78367
|
|
7515.0000 -83.29010 -81.57906 1.71104 1.75883 -81.84096 363.11778
|
|
7520.0000 -83.27992 -81.58789 1.69203 1.76336 -81.79340 357.13001
|
|
7525.0000 -83.31354 -81.77604 1.53750 1.78942 -81.51989 397.16855
|
|
7530.0000 -83.16116 -81.81696 1.34420 1.76101 -81.81806 360.20602
|
|
7535.0000 -83.50272 -81.72114 1.78158 1.77538 -81.66719 371.14088
|
|
7540.0000 -83.33801 -82.12297 1.21503 1.76465 -81.77986 374.92339
|
|
7545.0000 -83.69846 -81.74052 1.95794 1.75505 -81.88058 357.83001
|
|
7550.0000 -83.54691 -81.85813 1.68878 1.77598 -81.66098 391.32946
|
|
7555.0000 -83.61291 -82.06161 1.55130 1.75010 -81.93252 365.45819
|
|
7560.0000 -83.93969 -82.08121 1.85848 1.74021 -82.03639 345.40515
|
|
7565.0000 -83.49752 -82.16093 1.33659 1.73532 -82.08770 343.21746
|
|
7570.0000 -83.66800 -82.30043 1.36757 1.71929 -82.25588 324.91180
|
|
7575.0000 -83.01308 -81.69582 1.31726 1.74521 -81.98383 349.95311
|
|
7580.0000 -83.74122 -82.05915 1.68207 1.75457 -81.88566 345.76120
|
|
7585.0000 -83.60101 -82.47737 1.12365 1.73897 -82.04939 345.61233
|
|
7590.0000 -83.72176 -82.38709 1.33466 1.68798 -82.58451 297.58271
|
|
7595.0000 -83.55963 -82.07404 1.48558 1.74291 -82.00799 356.17277
|
|
7600.0000 -83.79968 -82.09290 1.70677 1.74698 -81.96526 349.47077
|
|
7605.0000 -83.00161 -81.52104 1.48057 1.77675 -81.65289 392.10207
|
|
7610.0000 -83.28756 -81.36768 1.91988 1.81034 -81.30030 405.70310
|
|
7615.0000 -82.92768 -81.34079 1.58689 1.78313 -81.58585 375.80872
|
|
7620.0000 -82.87101 -81.25848 1.61253 1.79898 -81.41951 400.97096
|
|
7625.0000 -83.47189 -82.27211 1.19978 1.74032 -82.03523 339.18091
|
|
7630.0000 -83.75077 -82.28772 1.46305 1.74636 -81.97182 345.68620
|
|
7635.0000 -83.44011 -81.55776 1.88235 1.77186 -81.70416 381.04333
|
|
7640.0000 -83.18853 -81.43809 1.75044 1.79070 -81.50646 396.13761
|
|
7645.0000 -83.45420 -82.00998 1.44421 1.76824 -81.74215 378.60333
|
|
7650.0000 -83.21756 -81.41683 1.80072 1.77271 -81.69524 366.78112
|
|
7655.0000 -83.41310 -81.50228 1.91082 1.76600 -81.76567 369.31450
|
|
7660.0000 -83.55484 -81.39489 2.15995 1.78511 -81.56513 391.64534
|
|
7665.0000 -83.20699 -81.69106 1.51593 1.79935 -81.41564 417.88713
|
|
7670.0000 -83.43390 -81.77637 1.65753 1.76912 -81.73290 382.82279
|
|
7675.0000 -83.69239 -81.68649 2.00590 1.79816 -81.42818 406.36969
|
|
7680.0000 -83.65253 -82.31545 1.33708 1.78011 -81.61756 405.82941
|
|
7685.0000 -83.75148 -81.84929 1.90219 1.72057 -82.24251 321.67103
|
|
7690.0000 -83.30437 -81.53162 1.77275 1.76960 -81.72791 378.14061
|
|
7695.0000 -82.62090 -80.63500 1.98590 1.81680 -81.23250 423.43125
|
|
7700.0000 -83.16052 -81.22764 1.93288 1.83047 -81.08909 442.13749
|
|
7705.0000 -83.34381 -81.52899 1.81482 1.80195 -81.38838 415.46642
|
|
7710.0000 -83.16729 -81.21402 1.95326 1.80950 -81.30909 429.16928
|
|
7715.0000 -83.48887 -81.59959 1.88928 1.81170 -81.28604 441.74433
|
|
7720.0000 -83.51801 -81.98632 1.53169 1.76730 -81.75209 386.91673
|
|
7725.0000 -83.24916 -81.62836 1.62080 1.74736 -81.96127 360.84721
|
|
7730.0000 -83.45395 -81.98474 1.46922 1.75595 -81.87120 356.74008
|
|
7735.0000 -83.63538 -81.57183 2.06355 1.74941 -81.93977 354.98829
|
|
7740.0000 -83.09532 -81.32847 1.76686 1.77942 -81.62481 373.29873
|
|
7745.0000 -82.71635 -80.95208 1.76427 1.83482 -81.04346 420.88916
|
|
7750.0000 -83.56679 -81.53898 2.02781 1.82397 -81.15724 444.75980
|
|
FREEZING PROCESS: loop number 32 T-loop= 360.00000000000000
|
|
main_MD> interactions number 32 at Temperature= 360.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.66155 -0.90478 2.16685
|
|
force_rgl> df(natom) -0.00381 1.13334 1.67201
|
|
7755.0000 -83.52824 -82.08221 1.44602 1.74632 -81.97222 360.03696
|
|
7760.0000 -83.19627 -81.77064 1.42563 1.75430 -81.88847 360.26823
|
|
7765.0000 -83.19043 -81.65883 1.53160 1.78613 -81.55437 396.75846
|
|
7770.0000 -83.31955 -81.52601 1.79355 1.79892 -81.42023 407.04867
|
|
7775.0000 -83.33519 -81.83184 1.50335 1.75569 -81.87391 361.19100
|
|
7780.0000 -83.87531 -82.16880 1.70650 1.75946 -81.83431 354.32910
|
|
7785.0000 -83.90411 -82.16783 1.73628 1.73204 -82.12204 339.76410
|
|
7790.0000 -83.42571 -81.97770 1.44801 1.72822 -82.16222 330.25999
|
|
7795.0000 -83.68518 -82.41492 1.27026 1.72587 -82.18685 327.88722
|
|
7800.0000 -83.47081 -81.74901 1.72180 1.75768 -81.85302 363.10316
|
|
7805.0000 -83.61145 -82.23834 1.37311 1.73893 -82.04979 340.15841
|
|
7810.0000 -83.51269 -82.25693 1.25576 1.73439 -82.09740 335.58670
|
|
7815.0000 -83.25624 -81.72170 1.53453 1.74706 -81.96442 349.59698
|
|
7820.0000 -83.44716 -81.94665 1.50051 1.76866 -81.73778 380.00936
|
|
7825.0000 -83.80479 -82.20552 1.59927 1.71699 -82.28005 316.46462
|
|
7830.0000 -83.26957 -81.64820 1.62137 1.73853 -82.05398 352.57769
|
|
7835.0000 -83.05183 -81.33943 1.71240 1.77947 -81.62427 388.58772
|
|
7840.0000 -83.10402 -81.06403 2.03998 1.80439 -81.36275 412.81991
|
|
7845.0000 -82.61207 -81.05647 1.55560 1.81306 -81.27178 421.67411
|
|
7850.0000 -83.01714 -81.65369 1.36345 1.82356 -81.16158 429.56948
|
|
7855.0000 -82.91384 -81.63411 1.27974 1.77938 -81.62527 381.86551
|
|
7860.0000 -83.31875 -81.65748 1.66127 1.76720 -81.75307 362.07218
|
|
7865.0000 -83.50741 -81.79272 1.71469 1.75687 -81.86150 368.11753
|
|
7870.0000 -83.49711 -82.04951 1.44760 1.72384 -82.20819 322.13611
|
|
7875.0000 -83.31658 -81.93343 1.38314 1.75142 -81.91871 359.61042
|
|
7880.0000 -83.45092 -81.63722 1.81370 1.77660 -81.65443 384.52535
|
|
7885.0000 -83.60358 -81.83817 1.76541 1.76532 -81.77283 374.72489
|
|
7890.0000 -83.33152 -81.88655 1.44498 1.77126 -81.71044 392.57065
|
|
7895.0000 -83.05378 -81.51738 1.53640 1.76284 -81.79880 363.18182
|
|
7900.0000 -83.28772 -81.66492 1.62280 1.77421 -81.67947 367.97223
|
|
7905.0000 -83.16930 -81.05693 2.11237 1.81607 -81.24020 411.70517
|
|
7910.0000 -83.43927 -81.69790 1.74137 1.80961 -81.30794 423.74416
|
|
7915.0000 -83.43348 -81.67207 1.76141 1.76023 -81.82619 361.53034
|
|
7920.0000 -83.56998 -82.13786 1.43213 1.73699 -82.07017 341.21081
|
|
7925.0000 -83.72826 -82.28375 1.44451 1.73378 -82.10381 349.27204
|
|
7930.0000 -83.91404 -82.54153 1.37251 1.71183 -82.33423 317.71318
|
|
7935.0000 -83.55478 -82.02020 1.53458 1.71194 -82.33302 321.41494
|
|
7940.0000 -83.50963 -81.93987 1.56976 1.75789 -81.85081 371.43657
|
|
7945.0000 -83.42127 -82.01154 1.40973 1.73270 -82.11512 337.51264
|
|
7950.0000 -83.26823 -81.45950 1.80873 1.76955 -81.72846 379.02566
|
|
7955.0000 -83.12458 -81.36345 1.76113 1.80509 -81.35538 429.42767
|
|
7960.0000 -83.62102 -82.21435 1.40667 1.75696 -81.86054 361.65566
|
|
7965.0000 -83.45274 -81.77835 1.67440 1.73322 -82.10976 335.68142
|
|
7970.0000 -83.66379 -82.05578 1.60801 1.74784 -81.95627 356.56250
|
|
7975.0000 -83.26183 -81.64975 1.61208 1.75213 -81.91129 347.00525
|
|
7980.0000 -83.33418 -81.60119 1.73299 1.78220 -81.59564 383.63726
|
|
7985.0000 -83.33941 -81.69873 1.64068 1.77940 -81.62506 382.06908
|
|
7990.0000 -83.27676 -81.70929 1.56748 1.76593 -81.76636 371.09442
|
|
7995.0000 -83.62734 -82.15805 1.46929 1.74893 -81.94488 346.16101
|
|
8000.0000 -83.50046 -82.17302 1.32744 1.72779 -82.16668 312.93722
|
|
FREEZING PROCESS: loop number 33 T-loop= 335.00000000000000
|
|
main_MD> interactions number 33 at Temperature= 335.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.53711 -0.56236 -1.91459
|
|
force_rgl> df(natom) -1.95432 -2.10853 -1.96448
|
|
8005.0000 -83.52884 -82.09395 1.43489 1.74888 -81.94538 356.41540
|
|
8010.0000 -83.80475 -82.32380 1.48096 1.72321 -82.21477 326.90328
|
|
8015.0000 -83.82674 -82.40351 1.42323 1.72400 -82.20646 325.52489
|
|
8020.0000 -83.91734 -82.25120 1.66613 1.73760 -82.06374 343.52257
|
|
8025.0000 -83.73519 -82.45047 1.28472 1.72235 -82.22374 326.17537
|
|
8030.0000 -83.77319 -82.25721 1.51599 1.70977 -82.35579 316.97945
|
|
8035.0000 -83.79041 -82.55597 1.23444 1.70664 -82.38865 305.73289
|
|
8040.0000 -83.71829 -82.46640 1.25189 1.70105 -82.44733 302.50701
|
|
8045.0000 -83.65579 -81.96378 1.69201 1.71517 -82.29916 322.49105
|
|
8050.0000 -83.77491 -82.15347 1.62145 1.71041 -82.34905 312.50600
|
|
8055.0000 -83.54081 -82.02578 1.51503 1.72285 -82.21858 325.44421
|
|
8060.0000 -83.46519 -81.90697 1.55821 1.74601 -81.97552 332.64602
|
|
8065.0000 -83.43196 -82.07262 1.35934 1.73359 -82.10588 331.25213
|
|
8070.0000 -83.70650 -82.21643 1.49007 1.71869 -82.26225 307.64393
|
|
8075.0000 -83.71903 -82.06261 1.65642 1.72308 -82.21616 305.80921
|
|
8080.0000 -83.55792 -82.01620 1.54172 1.73652 -82.07503 331.87725
|
|
8085.0000 -83.56996 -82.27396 1.29599 1.72811 -82.16337 336.88511
|
|
8090.0000 -83.70933 -82.50427 1.20505 1.70714 -82.38343 311.83406
|
|
8095.0000 -83.64996 -81.88903 1.76093 1.73999 -82.03867 331.74510
|
|
8100.0000 -83.84349 -82.54248 1.30101 1.71808 -82.26862 311.59076
|
|
8105.0000 -83.87609 -82.48032 1.39577 1.69615 -82.49876 285.93674
|
|
8110.0000 -83.25253 -81.74789 1.50464 1.72062 -82.24195 310.58940
|
|
8115.0000 -83.55742 -82.03734 1.52008 1.74872 -81.94701 346.61415
|
|
8120.0000 -83.73647 -82.12178 1.61469 1.74051 -82.03324 348.82549
|
|
8125.0000 -83.26740 -81.94010 1.32730 1.75324 -81.89960 348.45258
|
|
8130.0000 -83.29360 -81.94972 1.34388 1.75626 -81.86786 356.17160
|
|
8135.0000 -83.72771 -81.98386 1.74385 1.73167 -82.12595 330.63511
|
|
8140.0000 -83.81987 -82.47350 1.34637 1.74206 -82.01697 351.34164
|
|
8145.0000 -82.88574 -81.40738 1.47836 1.75555 -81.87535 371.86490
|
|
8150.0000 -83.45222 -81.90580 1.54642 1.74213 -82.01615 350.64846
|
|
8155.0000 -83.35575 -82.28605 1.06969 1.73151 -82.12766 332.45832
|
|
8160.0000 -83.63811 -81.83627 1.80184 1.74385 -81.99812 348.30768
|
|
8165.0000 -83.12140 -81.46216 1.65924 1.80329 -81.37431 410.77769
|
|
8170.0000 -83.26200 -81.61588 1.64611 1.77510 -81.67023 369.65612
|
|
8175.0000 -83.59798 -82.10450 1.49348 1.75565 -81.87435 347.28355
|
|
8180.0000 -83.80611 -82.02911 1.77700 1.74896 -81.94456 357.05793
|
|
8185.0000 -83.82932 -82.35117 1.47814 1.73642 -82.07610 339.12324
|
|
8190.0000 -83.73757 -82.60060 1.13697 1.70288 -82.42816 302.73683
|
|
8195.0000 -83.77056 -82.48725 1.28331 1.71638 -82.28644 325.35174
|
|
8200.0000 -83.94551 -82.75785 1.18767 1.69698 -82.49000 307.98086
|
|
8205.0000 -83.89271 -82.56765 1.32507 1.69395 -82.52182 305.30366
|
|
8210.0000 -83.87107 -82.41840 1.45267 1.69410 -82.52030 301.46651
|
|
8215.0000 -83.75697 -82.24493 1.51204 1.70809 -82.37345 311.45246
|
|
8220.0000 -83.58159 -81.47310 2.10849 1.73812 -82.05823 343.43967
|
|
8225.0000 -83.47316 -81.96034 1.51282 1.77821 -81.63758 385.22448
|
|
8230.0000 -82.90325 -81.18431 1.71893 1.78966 -81.51731 400.98650
|
|
8235.0000 -83.61183 -82.06012 1.55171 1.78788 -81.53609 400.73986
|
|
8240.0000 -83.87998 -82.29751 1.58247 1.72914 -82.15257 339.03949
|
|
8245.0000 -83.58674 -82.03792 1.54882 1.71456 -82.30557 316.74781
|
|
8250.0000 -83.34430 -81.86214 1.48216 1.74361 -82.00068 340.11375
|
|
FREEZING PROCESS: loop number 34 T-loop= 310.00000000000000
|
|
main_MD> interactions number 34 at Temperature= 310.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.55493 0.51556 0.78565
|
|
force_rgl> df(natom) -0.69190 -1.47718 -1.32265
|
|
8255.0000 -83.45985 -82.20444 1.25541 1.76518 -81.77431 371.93436
|
|
8260.0000 -83.79649 -82.39846 1.39802 1.72794 -82.16516 339.85039
|
|
8265.0000 -83.96717 -82.65750 1.30967 1.69588 -82.50156 297.28808
|
|
8270.0000 -83.52145 -82.15489 1.36657 1.69161 -82.54639 299.71674
|
|
8275.0000 -83.67600 -82.44047 1.23552 1.70879 -82.36610 310.68186
|
|
8280.0000 -83.97274 -82.51415 1.45859 1.70883 -82.36571 318.75885
|
|
8285.0000 -83.65658 -82.09151 1.56507 1.71488 -82.30217 325.11595
|
|
8290.0000 -83.29704 -81.55613 1.74091 1.76331 -81.79390 375.84880
|
|
8295.0000 -83.60057 -81.95791 1.64266 1.76747 -81.75020 367.15781
|
|
8300.0000 -83.69319 -82.06795 1.62524 1.77111 -81.71207 362.99107
|
|
8305.0000 -83.67255 -82.00499 1.66756 1.73374 -82.10423 321.41943
|
|
8310.0000 -83.80294 -82.02444 1.77850 1.75518 -81.87924 348.93510
|
|
8315.0000 -83.52951 -82.30290 1.22662 1.71566 -82.29399 318.74654
|
|
8320.0000 -83.73241 -82.51218 1.22023 1.68528 -82.61286 288.60350
|
|
8325.0000 -83.81658 -82.44806 1.36851 1.70256 -82.43144 307.50721
|
|
8330.0000 -84.08994 -82.60445 1.48550 1.69740 -82.48564 297.13199
|
|
8335.0000 -83.94134 -82.48389 1.45745 1.68548 -82.61074 284.95310
|
|
8340.0000 -83.81639 -82.14871 1.66767 1.73750 -82.06479 343.63792
|
|
8345.0000 -83.55718 -82.49855 1.05862 1.71639 -82.28634 314.36068
|
|
8350.0000 -83.88251 -82.34158 1.54094 1.68746 -82.59002 286.13041
|
|
8355.0000 -83.58172 -81.80816 1.77356 1.73888 -82.05027 340.03966
|
|
8360.0000 -83.91845 -82.51445 1.40399 1.72202 -82.22725 328.10712
|
|
8365.0000 -83.96709 -82.30143 1.66566 1.69940 -82.46460 302.34893
|
|
8370.0000 -83.79843 -82.45698 1.34145 1.71538 -82.29691 316.75757
|
|
8375.0000 -83.63264 -82.26003 1.37262 1.71559 -82.29476 305.57215
|
|
8380.0000 -83.78251 -82.36598 1.41654 1.70304 -82.42649 295.48057
|
|
8385.0000 -83.69434 -82.49034 1.20400 1.71266 -82.32554 316.18362
|
|
8390.0000 -83.73444 -82.35009 1.38434 1.70048 -82.45333 282.98904
|
|
8395.0000 -83.85594 -82.49389 1.36205 1.70805 -82.37385 308.48194
|
|
8400.0000 -83.73032 -82.53008 1.20025 1.68053 -82.66275 278.80557
|
|
8405.0000 -83.17044 -81.71298 1.45746 1.72975 -82.14608 308.37286
|
|
8410.0000 -83.27986 -81.60836 1.67150 1.79031 -81.51058 386.27565
|
|
8415.0000 -83.57877 -82.38368 1.19509 1.74215 -82.01602 347.07228
|
|
8420.0000 -83.96817 -82.66319 1.30498 1.68240 -82.64308 285.50580
|
|
8425.0000 -83.81593 -82.49415 1.32178 1.68034 -82.66467 283.83496
|
|
8430.0000 -83.68893 -82.22017 1.46877 1.71942 -82.25459 321.39073
|
|
8435.0000 -83.66203 -82.34482 1.31721 1.72591 -82.18640 330.16791
|
|
8440.0000 -83.56480 -82.14664 1.41816 1.71908 -82.25815 321.90497
|
|
8445.0000 -83.82019 -82.64510 1.17508 1.69801 -82.47926 303.38647
|
|
8450.0000 -83.90556 -82.52425 1.38131 1.68200 -82.64730 285.92198
|
|
8455.0000 -84.00590 -82.70721 1.29869 1.68880 -82.57586 290.41265
|
|
8460.0000 -84.17099 -82.92483 1.24615 1.66017 -82.87638 257.62292
|
|
8465.0000 -83.70792 -82.72877 0.97916 1.68337 -82.63291 281.37204
|
|
8470.0000 -83.58984 -82.31120 1.27864 1.70010 -82.45734 303.60437
|
|
8475.0000 -83.75279 -82.41149 1.34130 1.73468 -82.09442 348.93384
|
|
8480.0000 -83.80170 -82.51540 1.28630 1.70186 -82.43884 305.73025
|
|
8485.0000 -83.64131 -82.45053 1.19078 1.70474 -82.40860 304.15471
|
|
8490.0000 -83.62639 -82.22471 1.40168 1.70106 -82.44725 301.85961
|
|
8495.0000 -83.57253 -82.11896 1.45357 1.72308 -82.21615 335.72669
|
|
8500.0000 -83.66283 -82.21854 1.44430 1.73911 -82.04795 339.20582
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 5 [min], 52.2622896 [s].
|
|
main_MD> Deallocating global variables
|