[gmx-users] CHARMM Terminal Patches
jalemkul at vt.edu
Tue May 26 13:36:09 CEST 2015
On 5/26/15 6:24 AM, Felipe Merino wrote:
> Dear All,
> This might be a bit out of topic for the list, but I have a small doubt
> concerning the CHARMM forcefield port for gromacs. In the original forcefield
> files the ACE and CT3 terminal patches contain CMAP terms. In their port to
> gromacs (residues ACE and NMA respectively) there is no mention of this term. Is
> the CMAP missing or am I overlooking something?
The atom names in ACE and NMA have been altered to fit GROMACS convention, so no
separate [cmap] entry is needed in these "residue" definitions; the CMAP terms
are handled by the amino acids themselves.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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