Re: [gmx-users] AMBER to GROMACS conversion

2013-06-26 Thread Bruce D. Ray
On Tuesday, June 25, 2013 8:10 PM, Parker de Waal wrote: > Now I've been able to successfully convert the two .mol2 files into gromacs > .itp however I am unsure how to convert the .frcmod file as well.   I'm sorry, but while topolbuild does convert *.mol2 files into gromacs *.itp files with

Re: [gmx-users] AMBER to GROMACS conversion

2013-06-25 Thread Parker de Waal
Hi Mark, That was silly mistake on my part... thank you for pointing that out. Now I've been able to successfully convert the two .mol2 files into gromacs .itp however I am unsure how to convert the .frcmod file as well. Cheers, Parker On Tue, Jun 25, 2013 at 7:57 PM, Mark Abraham wrote: > On

Re: [gmx-users] AMBER to GROMACS conversion

2013-06-25 Thread Mark Abraham
On Wed, Jun 26, 2013 at 1:16 AM, Parker de Waal 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 > https://gist.github.com/ano

[gmx-users] AMBER to GROMACS conversion

2013-06-25 Thread Parker de Waal
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 https://gist.github.com/anonymous/995efe4d44c6cf0584ef After trying to use topolbuild1.3, foun