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
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
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
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
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