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
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Associate
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
==================================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
