[gmx-users] Inhibitor charges

[Justin Lemkul]

On 10/31/16 2:34 PM, jonatas cunha wrote:
> I have a charges of protease inhibitor built from the QUANTA parameter set.
> Can I use this charges for the GROMOS96 54a7 force field?
>
> http://pubs.acs.org/doi/suppl/10.1021/ja973418e (Supporting information
> with the charges)
>

No, those are quite different from similar groups in the GROMOS force field.

Those molecules should, however, be straightforward to parametrize by analogy. 
Or try the ATB server.

-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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