[gmx-users] CHARMM Terminal Patches

[Justin Lemkul]

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

-- 
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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
http://mackerell.umaryland.edu/~jalemkul

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