[gmx-users] simulated annealing

Justin Lemkul jalemkul at vt.edu
Sat Apr 9 14:48:50 CEST 2016

On 4/8/16 9:21 AM, xy21hb wrote:
> Dear all,
> I would like to get a gel phase of a lipid bilayer system by simulated annealing (SA).
> I wonder in which step (NVT equilibration/velocity-generation, NPT equilibration, or MD run) I should apply SA.

Run the SA under whatever ensemble you wish to study.  Probably there is no real 
distinction between NPT and MD; the former is just time that is discarded later.



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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