[gmx-users] topology file for two molecules
gmelaugh01 at qub.ac.uk
Tue Sep 28 11:38:11 CEST 2010
I have looked this up, but I am a little uncertain. Does one of the
topologies have to be included within the other as an .itp file. If so
do I only define the [defaults directive] in the .top file i.e. I take
it I don't include this directive in the .itp file as well.
Mark Abraham wrote:
> 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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