[gmx-users] Parameterization for noval molecules.
jalemkul at vt.edu
Mon Apr 10 00:47:03 CEST 2017
On 4/8/17 10:23 AM, maria khan wrote:
> Dear Gromacs users.
> Can anybody who are good in parameterization, make parameters for the
> molecule of my interest..As i am a beginner and was told on this forum
> that parameterization is not for beginners.
You should identify someone (or several people) who have experience developing
parameters for the force field you want to use. Parametrizing new molecules may
be simple for someone with the right experience, or it may be very
time-consuming. But what you're asking for is a collaborative effort that
should be approached formally.
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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