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

Justin A. Lemkul jalemkul at vt.edu
Tue Aug 19 12:15:12 CEST 2008

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:


Maybe it will be of some use.


> geraldine
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list