[gmx-users] Fw: NVT equilibration
jalemkul at vt.edu
Sun Jan 12 16:51:09 CET 2014
On 1/12/14, 10:22 AM, kiana moghaddam wrote:
> Dear Justin
> I absolutely know that this equilibration and heating are suitable for my system, but I want to sure whether the other parameters for example ref_t =300 is correct or not. Maybe it is true that 100ps run is very very faster than your email, but reliable answer is more important than lag time.
ref_t is irrelevant during annealing.
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
More information about the gromacs.org_gmx-users