[gmx-users] em.mdp file

Marzinek, Jan j.marzinek10 at imperial.ac.uk
Mon Mar 5 18:46:45 CET 2012

From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] on behalf of Lara Bunte [lara.bunte at yahoo.de]
Sent: Monday, March 05, 2012 5:24 PM
To: gmx-users at gromacs.org
Subject: [gmx-users] em.mdp file


Is this em.mdp file correct for a simple MD simulation?

integrator = steep

nsteps = 200

nstlist = 10

rlist = 1.0

coulombtype = pme

rcoulomb = 1.0

vdw-type = cut-off

rvdw = 1.0

nstenergy = 10

Thanks for help

This file is for energy minimization rather than for a MD run. Start reading Manual together with Justin's tutorials to clarify the basics:


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