[gmx-users] wham question

Manohar Murthi sir_donald_bradman at yahoo.com
Wed Sep 13 05:31:49 CEST 2006

hi all

does anyone have an example/tutorial of how to do
umbrella sampling using gromacs & wham?

i'm about to try to calculate free energies of binding
using this method.

i can find no information whatsoever about 'wham.gct',
which is an optional input mentioned in the mdrun
online reference page. what is this file supposed to

i've yet to actually try it, but setting up the other
input files seems relatively straightforward. 

i'm hoping to benefit from others' experience to
figure out how to choose and vary the harmonic force
constants for the different umbrella runs.

any advice would be greatly appreciated.


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