Hi Mark. 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.
Cheers Gavin Mark Abraham wrote: > Look up the include file mechanism on the webpage. > > Mark > > ----- Original Message ----- > From: Gavin Melaugh <gmelaug...@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@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 > > -- > > gmx-users mailing list gmx-users@gromacs.org > > http://lists.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > > Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to gmx-users-requ...@gromacs.org. > > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
