[gmx-users] FEP w/ monovalent ion

Berk Hess gmx3 at hotmail.com
Mon Jun 13 10:17:07 CEST 2005

>From: "David L. Bostick" <dbostick at physics.unc.edu>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] FEP w/ monovalent ion
>Date: Fri, 10 Jun 2005 20:15:01 -0400 (EDT)
>I wish to charge/discharge a monovalent ion in order to do a FEP study. I
>know that in the current CVS code, the ewald contribution to the free
>energy is now computed. However, are corrections to the net charge now
>implemented to remove the effect of the "neutralizing plasma" inherent to
>ewald, as I vary the rxn coordinate, lambda, from 0->1 in tinfoil boundary

Another problem I forgot to mention is that the current CVS code
does not have free-energy innerloops.
So for PME with free-energy you need to check out the CVS code
of 2004/11/01.


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