[Fwd: Re: [gmx-users]build topology file for a molecule define with new residues]

[Justin A. Lemkul]

cilpa at users.csc.fi wrote:
> Hi all,
> Is anybody has already done umbrella sampling for a free energy calculation?
> There are some theoretical documentation but not so much information on
> how to do that in practice. For me it's the first time. could anybody know
> how for pulling or approaching two biomolecules and step simulation to be
> done?

I've never really done it myself, but I know of an old post to the list with 
some tutorial information:

http://www.gromacs.org/pipermail/gmx-users/2005-December/018615.html

Maybe it will be of some use.

-Justin

> geraldine
> 
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-- 
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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