[gmx-users] CHARMM36 for GMX

Justin Lemkul jalemkul at vt.edu
Wed Aug 2 20:42:11 CEST 2017

On 8/2/17 2:38 PM, Alex wrote:
> Huh. Most of my work has been with OPLS-AA, so I took that for granted.
> Where would the actual charges be, then?

In the .rtp file, where residues are defined.  Charges are not (and should not) 
necessarily be linked to atom types; they are a function of parametrized groups 
or molecules.



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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