[gmx-users] charge calculations and topology

[Justin Lemkul]

On 11/19/15 11:01 AM, Chetan Puri wrote:
> Can somebody suggest what could be the best possible way for generating
> small molecules topology file and charge determination ( OPLS force field)
> as I want carry out a simulation for miscell formation between small
> ligands.
>

See http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00864 and references therein.

-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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