[gmx-users] Is cholesterol model available in Charmm36 ff?
jalemkul at vt.edu
Thu Feb 20 14:19:31 CET 2014
On 2/20/14, 7:18 AM, Davit Hakobyan wrote:
> Dear All,
> A search for cholesterol model ("cholesterol" or "CHL1" keywords) among the
> files of the CHARMM36 force field for Gromacs available at "
> does not seem to give any result.
> Is the cholesterol model indeed still missing or is it present under a
> different name?
It is not present in the Gromacs force field files. That is because of the way
the CHARMM force field files are organized. I'll get it included in the next
release. You can extract the parameters you need for CHL1 from
toppar_all36_lipid_cholesterol.str in the CHARMM force field files; conversion
to .itp should be relatively easy.
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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