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lammps/examples/USER/fep/CH4hyd/fep10/fep10.lmp
2015-05-15 00:59:50 -04:00

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# Time-averaged data for fix FEP
# TimeStep c_FEP[1] c_FEP[2]
100000 0.160455 0.766272
200000 0.141912 0.791902
300000 0.119585 0.824744
400000 0.104694 0.847809
500000 0.0917124 0.869318
600000 0.0859541 0.881974
700000 0.0666319 0.920268
800000 0.0428654 0.965893
900000 0.0240106 0.999889
1000000 0.0294147 0.997671
1100000 -0.0214947 1.11583
1200000 -0.0543642 1.23078
1300000 -0.0665772 1.25986
1400000 -0.196675 1.66521
1500000 -0.341037 2.39926
1600000 -0.480217 2.97287
1700000 -0.405599 2.36311
1800000 -0.415165 2.12414
1900000 -0.229669 1.49644
2000000 -0.0838847 1.15743