[gmx-users] Re: Verlet algorithm in GROMACS

Michael Shirts mrshirts at gmail.com
Sat Jun 10 00:55:05 CEST 2006

> Does GROMACS have velocity Verlet for an alternative?

> Jianwei

I've got velocity verlet working on an older (3.1.4) version of
GROMACS, and I've promised to eventually contribute it back to the
main branch.  All the developers agree that it will be good to
eventually have velocity verlet as an option, because you actually
can't get pressure control exactly right unless you have the
velocities and the positions at the same time.  So, it will be in
there eventually.  I'm not going to hazard any guesses for when I'll
be able to free up time to port my changes, though . . . any
volunteers to help me? ;)

Michael Shirts
Research Fellow
Columbia University

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