[gmx-users] AMBER to GROMACS conversion
mark.j.abraham at gmail.com
Wed Jun 26 01:57:45 CEST 2013
On Wed, Jun 26, 2013 at 1:16 AM, Parker de Waal
<Parker.deWaal09 at kzoo.edu> wrote:
> Hi Everyone,
> I'm very interested in using a set of recently derived AMBER heme
> topologies within GROMACS to perform MD simulation on P450 enzymes.
> Specifically I would like to use parameters found here
> After trying to use topolbuild1.3, found on the GROMACS website I was
> unable to successfully make the installation (using Ubuntu 12.04). While no
> errors occurred during the make process trying to use topolbuild results in
> 'topolbuild: command not found' within the same folder as the previously
> built file.
I have nothing to say on point, but the error message is normal when
you do not have the current working directory in your path. Try
> If anyone has any insight into how to convert these AMBER topologies into
> GROMACS compatible .itp .gro files I would be extremely grateful.
> gmx-users mailing list gmx-users at gromacs.org
> * 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-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
More information about the gromacs.org_gmx-users