[gmx-users] force fields selection

Justin Lemkul jalemkul at vt.edu
Wed Sep 23 00:42:12 CEST 2015

On 9/21/15 10:22 PM, James Lord wrote:
> Dear gmx users,
> I want to use either gromos 43a2 or 54a7 in Gromacs to simulate protein
> partitioning at biphasic liquid-liquid interfaces (Similar Justin's
> tutorial for biphasic system). Which one is recommended if anyone has
> experience with such system and why? appreciate any comments? I know 54a7
> is newer version but does it mean it is the best I mean in terms of
> reproducing experimental data etc? or is there any well known problems with
> 43a2 for such a system?

54a7 corrected a well-known problem in 53a6 with helices being unstable. 
Previous version (45a3, 43a1, etc) did not have that problem.



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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