[gmx-users] charmm36 proteins

Justin Lemkul jalemkul at vt.edu
Thu Aug 15 00:31:30 CEST 2013

On 8/14/13 6:22 PM, Christopher Neale wrote:
> What is the charmm36 protein force field? (can you provide a reference to what you are referring to).
> As far as I know, there is no such thing as "charmm36" proteins. There are charmm27+cmap proteins
> (implemented in gromacs already) and charmm36 lipids (implemented in gromacs already).

CHARMM36 protein parameters do exist: dx.doi.org/10.1021/ct300400x.  Whether or 
not they have been implemented in Gromacs, I do not know, but the modifications 
of the CHARMM27 files provided with Gromacs should be straightforward to carry 
out.  For what it's worth, there is no such thing as a CHARMM27 protein force 
field, it's just CHARMM22+CMAP.  The unfortunate naming of the distributed files 
has led to this misconception.



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


More information about the gromacs.org_gmx-users mailing list