jalemkul at vt.edu
Thu Oct 24 14:31:32 CEST 2013
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
> 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 A. Lemkul, Ph.D.
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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