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lammps/examples/PACKAGES/fep/SPCEhyd/fep01/fep01-lj.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 0.00203701 17656.7 17717
200000 0.0148799 17235.9 17669.1
300000 0.0478517 16378 17736.4
400000 0.100195 15034.8 17725.7
500000 0.218866 12390.7 17698.7
600000 0.371395 9907.37 17731.1
700000 0.613593 7317.6 17750.5
800000 0.895639 5984.39 17714.3
900000 0.638838 8921.42 17726.2
1000000 0.372214 11782.7 17728.6
1100000 0.295555 12613 17730.3
1200000 0.152975 15013.7 17792.5
1300000 0.106403 15927.4 17737.2
1400000 0.0570002 16875.1 17725.9
1500000 0.0182185 17924.9 17790.8
1600000 -0.0319612 19263.7 17775.1
1700000 -0.0684472 20338.7 17786.9
1800000 -0.0941487 21136.1 17764.8
1900000 -0.132444 22374 17750.6
2000000 -0.153928 23156.8 17744.8