harges in a separate
calculation before/after changing the vdW (depending on what exactly
you're doing with the charges).
David
On 5/29/06, Berk Hess <[EMAIL PROTECTED]> wrote:
>From: [EMAIL PROTECTED]
>Reply-To: Discussion list for GROMACS users
>To: gmx-users@gromacs.org
>
From: [EMAIL PROTECTED]
Reply-To: Discussion list for GROMACS users
To: gmx-users@gromacs.org
Subject: [gmx-users] TI, sampling, sc_power, and sc_alpha
Date: Fri, 26 May 2006 12:36:20 -0700 (PDT)
Greetings once again fellow Gromacs-users,
I have seen a substantial and disturbing change in
Greetings once again fellow Gromacs-users,
I have seen a substantial and disturbing change in calculated free energy
differences
between systems run with Gromacs 3.3 and Gromacs 3.3.1. I am trying to
determine if
these differences are due to the new software, new parameters, insufficient
sampli
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