[gmx-developers] Re: rerun and temperature / pressure control?

Michael Shirts michael.shirts at virginia.edu
Sat Nov 28 22:53:00 CET 2009

I should specify that this is with temperature and/or pressure control
running -- with NVE simulation, kinetic energies are the same when
rerunning as in the original simulation.

On Sat, Nov 28, 2009 at 4:46 PM, Michael Shirts
<michael.shirts at virginia.edu> wrote:
> Hi, all-
> It appears that for the code in the CVS, when running with -rerun, the
> kinetic energies (and therefore the pressures) do not match the
> original run.  The energies, of course, still match.  Is this the
> desired behavior currently?
> Best,
> ~~~~~~~~~~~~
> Michael Shirts
> Assistant Professor
> Department of Chemical Engineering
> University of Virginia
> michael.shirts at virginia.edu
> (434)-243-1821

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