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lammps/examples/PACKAGES/fep/SPCEhyd/fep01/fep01-q.fep
2021-06-29 11:23:47 -04:00

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# Time-averaged data for fix FEP
# TimeStep c_FEP[1] c_FEP[2] c_FEP[3]
100000 -0.00130466 18193.2 17742.3
200000 -0.027526 18951.4 17742.7
300000 -0.0459414 19629.2 17752.3
400000 -0.0857092 21019.8 17772.6
500000 -0.0982497 21457.5 17731.3
600000 -0.137334 23057.4 17808.5
700000 -0.170804 24395.7 17801
800000 -0.223064 26797.3 17738.8
900000 -0.261826 28800 17791.7
1000000 -0.286374 30143.5 17783.4
1100000 -0.349306 33728.2 17757.7
1200000 -0.408164 37435.9 17787.7
1300000 -0.496871 43896.5 17766.2
1400000 -0.602917 53115.7 17749.9
1500000 -0.72768 65474.3 17765
1600000 -0.793802 73873.7 17785.7
1700000 -0.912421 92487.7 17754.8
1800000 -1.02249 109518 17762.7
1900000 -1.12599 130115 17752.5
2000000 -1.2899 174891 17768.3