[gmx-users] CHARMM36 force field available for GROMACS

Justin Lemkul jalemkul at vt.edu
Wed Oct 9 14:53:56 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

Just to clarify, AALT and AALL are not for glucose, they are alpha-D-altrose and 
alpha-D-allose, so you can see that the names are as clear and descriptive as we 
feel we can make them.  beta-D-glucose and alpha-D-glucose are BGLC and AGLC, 



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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