[gmx-users] topology file for two molecules

Mark Abraham mark.abraham at anu.edu.au
Tue Sep 28 11:24:02 CEST 2010

Look up the include file mechanism on the webpage.


----- Original Message -----
From: Gavin Melaugh <gmelaugh01 at qub.ac.uk>
Date: Tuesday, September 28, 2010 19:04
Subject: [gmx-users] topology file for two molecules
To: Discussion list for GROMACS users <gmx-users at gromacs.org>

> Hi all
> I want to run a simulation of one tert-pentane molecule inside one
> organic cage molecule. I have the topology files for both 
> molecules but
> obviously I only need one .top file as the input for grompp. 
> What is the
> most convenient way of having both topologies in one file?
> Many Thanks
> Gavin
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