[gmx-users] Query on WHAM analysis

Aswathy ammasachu at gmail.com
Mon Jun 21 07:11:20 CEST 2010

Hi all,

I am doing the umbrella sampling of a ligand pathway (Gromacs4.0.4).Now i
want to plot the PMF using WHAM analysis by Alan Grossfield. I installed the
WHAM program, read the manual too. But i am confused with the "loc_win_min"
and "spring" terms in the metadata file.

Can anyone please explain me these two terms?

I have the pullx files from 21 umbrella samplings.(I guess this will go as
the first term in the meta data file.).
Pull_k1 used for Us was 1000.

Please let me know if you need any other details.

Thanks in advance,

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