[gmx-users] wham question

[Manohar Murthi]

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
contain?

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.

cheers
mo



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