[gmx-users] Re: Simulating a semi-membrane protein

Justin Lemkul 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.
Postdoctoral Fellow

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


More information about the gromacs.org_gmx-users mailing list