[gmx-users] CHARMM36 force field available for GROMACS

Justin Lemkul jalemkul at vt.edu
Wed Oct 9 14:10:12 CEST 2013

On 10/9/13 7:54 AM, rajat desikan wrote:
> Thank you, Justin.
> I am particularly interested in the lipid simulations. Can you upload the
> final results on dropbox? Sorry for the trouble...I intend to simulate a
> membrane-protein system using charmm36. I will let you know how that goes.

I will send you some sample data directly.  The outcomes we achieved are 
equivalent to, or better than, the agreement between CHARMM and GROMACS in the 
CHARMM27 release that is currently supplied with GROMACS.



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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