[gmx-users] Is cholesterol model available in Charmm36 ff?

Justin Lemkul jalemkul at vt.edu
Tue Mar 18 11:05:31 CET 2014

On 3/18/14, 5:50 AM, davhak wrote:
> Thank you very much for the information.
> Would CHL1 CHARMM->Gromacs porting imply just reformatting the lines of CHL1
> (with preservation of all the point charge values) of CHARMM into
> appropriate Gromacs lines for charmm36? If this is the case could you please
> comment whether the following CHL1 in Gromacs looks reasonable?

If each atom matches, then yes, it's fine.  Note that we will be releasing a new 
version of the CHARMM36 force field for Gromacs this week that will include 
CHL1, so you can check it against ours.



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