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

[cilpa at users.csc.fi]

thank you, check the site given in the post but there's no tutorial but i
least the dissertation of the guy doing those calculations, i could check
that.
thanks for suggesting me

geraldine


On Tue, August 19, 2008 1:15 pm, Justin A. Lemkul wrote:
>

>
> 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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>>
>
> --
> ========================================
>
>
> 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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