[gmx-users] Electrostatic forces
G.N.Patargias at leeds.ac.uk
Mon Mar 3 18:27:23 CET 2008
Thanks for your reply Mark.
From: gmx-users-bounces at gromacs.org on behalf of Mark Abraham
Sent: Mon 3/3/2008 1:24 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Electrostatic forces
> I am trying to extract the electrostatic part of the forces in a
> The way I do it is by re-running the simulation and having "swiched-off"
> the bonded and the LJ terms. Is this correct?
Yeah, unless you've used restraints, disperson corrections or something
else weird I can't think of now. Consider the contents of your .mdp file
and whether the options you chose anything to the Hamiltonian - i.e. the
energy evaluation - that you haven't already removed.
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