[gmx-users] CHARMM36 for GMX
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
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
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University of Maryland, Baltimore
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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