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
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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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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