[gmx-users] Mass in GMX topology
jalemkul at vt.edu
Thu Jul 11 14:27:16 CEST 2013
On 7/11/13 8:17 AM, Steven Neumann wrote:
> Thank you. Another question: Does RDF depends on the mass of the atom? On
> the one hand it gives different value of the force in equation of motion
> but on the other hand velocities are rescaled with a thermostat.
My impression would be that the masses always affect the dynamics, but in this
specific instance, I can't say how the outcome will change. I think it would
also depend on the magnitude of change in the mass and whether or not you can
sample enough to ever see a difference because of it.
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
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