[gmx-users] Weird result of WHAM

Netaly Khazanov netalyk at gmail.com
Wed Nov 14 14:43:01 CET 2012

Dear All,

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.
Netaly Khazanov

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