[gmx-users] Atom types comparison between CGenFF and Charm36FF

[Justin Lemkul]

On 6/28/17 9:10 AM, Mohsen Ramezanpour wrote:
> Thanks Justin for your comment.
> 
> I have a bit of difficulty for the finding the analog parts to these two
> parts.
> 
> Is there any database (preferably with shapes) for the molecules available
> in charmmFF?
> 

The CHARMM topology files have full residue names and chemical structure 
drawings.  Within the toppar directory (download the tarball from our site), 
just grep -r "RESI" *

If you have additional questions about this or CHARMM parametrization, contact 
me off list as this is not really a GROMACS issue.

-Justin

-- 
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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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