[gmx-users] Mass in GMX topology
s.neumann08 at gmail.com
Thu Jul 11 14:37:09 CEST 2013
I have the same feeling, thank you. But in general mass can influence the
equilibrium property so I guess yes.
On Thu, Jul 11, 2013 at 1:27 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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.
> 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
> jalemkul at outerbanks.umaryland.**edu <jalemkul at outerbanks.umaryland.edu> | (410)
> gmx-users mailing list gmx-users at gromacs.org
> * Please search the archive at http://www.gromacs.org/**
> Support/Mailing_Lists/Search<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-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists>
More information about the gromacs.org_gmx-users