[gmx-users] Gromos54a8

[Justin Lemkul]

On 10/24/13 6:43 AM, rajat desikan wrote:
> Dear all,
> I want to use the Gromos54A8 FF in gromacs. They are available in gromos
> format in http://www.gromos.net/main.pl   ATB is yet to release it in
> gromacs format.
>
> I want to undertake the conversion of this FF to gromacs format. Apart from
> ConvertGromos2Gromacs.tgz<http://www.gromacs.org/@api/deki/files/74/=ConvertGromos2Gromacs.tgz>in
> the user contributions, I do not see any other relevant scripts.
>

That's probably what you need.  Is there some reason it does not work?

> Can someone give me relevant pointers for undertaking this task? What
> quantities should I calculate, etc (Justin recently computed single point
> energies for creating a charmm36 port to gromacs...can you help me here?)
>

We compared potential energies (bonded and nonbonded terms individually) between 
the CHARMM36 force field in the latest version of the CHARMM software, then our 
CHARMM36 port within Gromacs.  If the energies agreed, we were satisfied that 
the force field was implemented properly.  The same would apply here - if you 
want to validate between the two software packages, carry out equivalent 
calculations in both programs.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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