[gmx-users] difference between Pulling and Acceleration?

Justin Lemkul jalemkul at vt.edu
Tue Oct 21 14:24:30 CEST 2014

On 10/20/14 7:47 PM, Tom wrote:
> Dear Gromacs Developer,
> In the version of 5.0 or later, Gromacs has the functionalities
> of Non-equilibrium MD by assigning the group of acceleration.
> I am confused what is the difference between this acceleration
> and the previous functionality of Non-equilibrium Pulling.
> Pulling is to pull the group center of mass.
> Does NEMD/acceleration assign acceleration of each atoms (not
> center of mass) inside the group, like some external field of gravity ?




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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