[gmx-users] Re: Simulating a semi-membrane protein
jalemkul at vt.edu
Tue Jul 23 11:12:00 CEST 2013
On 7/22/13 10:21 PM, pavithrakb wrote:
> Dear Sir,
> Thank you.
> I understand it now. But, when apply the force field, should I select the
> membrane ff like gromos56 (like in your KALP tutorial) or will it be a
> complex process to select a ff?
Choosing a force field is always complicated. There are numerous factors to
consider and one must be knowledgeable about the different force fields, their
applications to similar systems, and known defects or limitations. Choosing the
same force field just because it is used as an example in a tutorial is a poor
Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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