[gmx-users] Fwd: energy groups in tabulated potentials
Mark.Abraham at anu.edu.au
Thu May 19 15:23:41 CEST 2011
Please do not send unsolicited email requesting private help. I am
forwarding this to the appropriate forum.
On point, I think the examples and explanations given in various manual
sections deal with your case.
-------- Original Message --------
Subject: energy groups in tabulated potentials
Date: Thu, 19 May 2011 14:52:16 +0530
From: sreelakshmi ramesh <sree.lakshmi at research.iiit.ac.in>
To: mark.abraham at anu.edu.au
I have the following mdp file for running the
tabulated potential.i created two tables one for Na Cl interaction
tabel_Na_Cl.xvg.and another table for sovent with na and cl interaction
called [table.xvg]( solvent is going to interact with both and na and cl
with the same potential).so i have a doubt in writing the format in
energygrps in mdp file.can you help me out.
title = nacl
cpp = /usr/bin/cpp ; the c preprocessor
integrator = md
coulombtype = user
energygrps = Na Cl Sol # help needed in this line
energygrp_table = Na Cl # help needed in this lines as well
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