[gmx-users] CHARMM36 force field available for GROMACS

Justin Lemkul jalemkul at vt.edu
Wed Oct 9 14:09:27 CEST 2013

On 10/9/13 7:55 AM, CHEN Pan wrote:
> Dear Justin,
> Thanks for you information.
> I have a small query on the residue name in the "charmm36.ff" folder. Is
> there any document illustrating for the corresponding full name of residues
> in the ".rtp" file.
> As you have illustrated in the file "forcefield.doc", the parameters for
> some carbohydrates such as glucose should be implemented. I found the
> residues named "AALT" or "AALL" should be for glucose, but the names are
> not easy to understand. Is there any illustration already existing to
> explain what the abbreviations stand for?

Residue names come directly from the CHARMM force field files.  Since those 
files are also freely available, you can easily check what is what.  The CHARMM 
files typically include an "artistic" rendering of the molecule, as best we can 
do with ASCII :)



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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