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

cilpa at users.csc.fi cilpa at users.csc.fi
Tue Aug 19 12:03:26 CEST 2008

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

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