[gmx-users] using charmm rtf and parameter files in gromacs

[Justin Lemkul]

On 1/23/15 5:41 AM, Sudharsan Sridharan wrote:
> Hi all,
>
> I'm running a simulation for an antibody-drug conjugate system using CHARMm
> and NAMD. I have files called .prm (parameters), molecule.rtf and
> forcefield.rtf files from this run. I'd like to use these files and
> information to run a simulation in gromacs for the same system (to take
> advantage of speed offered and due to other technical issues). How can I
> convert these to files that can be used by gromacs? Can these converted
> files be supplied to gromacs commands directly? I've been reading the
> gromacs manual (v4.5) but not entirely sure how to go about it.
>

Combine the .rtf and .prm to a .str file and use our converter:

http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs

It's designed for CGenFF topologies, but in principle should work for any CHARMM 
.str file.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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