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lammps/examples/PACKAGES/fep/ta/spce.fep.ta
2022-03-31 12:25:10 +08:00

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# Time-averaged data for fix FEP
# TimeStep c_TA[1] c_TA[2] c_TA[3] v_gamma_v
100000 0.168677 0.863546 0.45 65.7437
200000 0.169722 0.861354 0.45 66.6859
300000 0.165507 0.868407 0.45 63.1899
400000 0.162311 0.875704 0.45 60.7859
500000 0.165468 0.872729 0.45 63.2053
600000 0.165267 0.873825 0.45 63.1828
700000 0.167824 0.869356 0.45 65.1722
800000 0.170332 0.866538 0.45 67.0749
900000 0.164396 0.875043 0.45 62.4639
1000000 0.164738 0.87663 0.45 62.5659
1100000 0.168395 0.870496 0.45 65.415
1200000 0.170147 0.867104 0.45 66.7132
1300000 0.170509 0.866709 0.45 66.9833
1400000 0.171152 0.865294 0.45 67.5598
1500000 0.172363 0.863433 0.45 68.547
1600000 0.171538 0.864062 0.45 67.8359
1700000 0.171662 0.864029 0.45 67.9145
1800000 0.170202 0.866069 0.45 66.7697
1900000 0.171403 0.864162 0.45 67.6313
2000000 0.170962 0.864753 0.45 67.2314