[gmx-developers] [gmx-users] Wrong Nose-Hoover integrator

Michael Shirts mrshirts at gmail.com
Wed Mar 30 14:54:38 CEST 2005

> Apparently I cut some other link before pasting...
> Sorry, here is the correct link:
> http://www.gromacs.org/pipermail/gmx-users/2005-January/013917.html
> Also I should slightly rephrase my integration scheme statement.
> The proper solution is Velocity Verlet, as you would have reversible
> Nose Hoover integration using the temperature at the full time-step.
> This probably requires an extra communication step in parallel.

Right, that's what I would have figured.  I have velocity verlet
working correctly (at least on a subset of the possible test cases) on
the Folding at Home copy of 3.1.4.  I can't speak for the extra
communication that might be needed, as I never really looked at that 
I'm happy to start working to make velocity verlet an option in
GROMACS, but from the feedback I got, it seems like that should wait
until after the 3.3 branch is set for correct?

Michael Shirts
Columbia University

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