[gmx-users] Fwd: energy groups in tabulated potentials

Mark Abraham 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

dear mark,
                        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
vdwtype= user

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