Re: [AMBER] Converting Gromacs topology files to Amber format

From: Jason Swails <jason.swails.gmail.com>
Date: Mon, 15 Jun 2015 08:37:34 -0600

I'm at a meeting right now without an easy way of answering. If you post this as an issue on the Github repository, you might get a response from someone that uses this functionality regularly.

All the best,
Jason

--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
> On Jun 15, 2015, at 7:46 AM, Sarah Witzke <witzke.sdu.dk> wrote:
> 
> Hi Jason,
> 
> I am testing some things and I wanted to take advantage of this new functionality in ParmEd (great by the way :-)).
> I can figure out how to use grobmer to go from grimaces .top to amber .prmtop, but how do I go the other way?
> Is there some general info on the ParmEd github that I haven’t found?
> 
> All the best,
> Sarah
> 
>> On 04 Jun 2015, at 14:33, Jason Swails <jason.swails.gmail.com> wrote:
>> 
>> Hello everyone,
>> 
>> There have been a couple questions in recent months regarding the
>> conversion of Gromacs topology files to Amber format.
>> 
>> This functionality now exists in the latest version of ParmEd available
>> online at https://github.com/ParmEd/ParmEd in the "gromber" action in
>> parmed.py.
>> 
>> If you have questions about this functionality, please feel free to open an
>> issue on the issue tracker at https://github.com/ParmEd/ParmEd/issues
>> 
>> For what it's worth, this code also includes functionality to go the other
>> way (i.e., Amber prmtop/inpcrd to Gromacs top/gro).
>> 
>> All the best,
>> Jason
>> 
>> -- 
>> Jason M. Swails
>> BioMaPS,
>> Rutgers University
>> Postdoctoral Researcher
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
> 
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jun 15 2015 - 08:00:02 PDT
Custom Search