[gmx-users] Weird result of WHAM
netalyk at gmail.com
Wed Nov 14 14:43:01 CET 2012
I've performed TMD simulation using NAMD program from the state A to B, and
visa versa from the state B to A.
Umbrella sampling calculations were done on the snapshots that were taken
from the path ( A to B & B to A) by using Gromacs.
Afterwards WHAM analysis was calculated in order to extract PMF plot.
However the result of ΔG of PMF plot in the case of A to B path was the
opposite (for example -10) than in the case of B to A ( 10). ( I would
expect to get the same result in both cases).
By merging the data of both paths, WHAM gives result of ΔG=-10.
The result is very not consistence. I'm probably missing something.
Any ideas would be appreciated.
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