[gmx-users] NMR restrained MD

Justin Lemkul jalemkul at vt.edu
Tue Sep 10 22:44:56 CEST 2013

On 9/10/13 4:35 PM, Rama Krishna Koppisetti wrote:
> H
> i Justin,
> The force field that I constructed with OPLS + Berger lipids
> .
> Similar to
> your Bilayer tutorial.

Presumably you are following Chris Neale's half-epsilon, double pairlist method 
then?  In any case, you're defining the same interaction multiple times using 
different parameters.  Something has gone wrong somewhere along the way.



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