[gmx-users] Slow Runs

[Jussi Lehtola]

On Thu, 27 Jan 2011 19:17:18 -0500
Chris Neale <chris.neale at utoronto.ca> wrote:

> In addition, you're only updating your neighbourlist every 40 ps.

Surely, this should be *femto*seconds.

> If you're going to use a 4 fs timestep, I suggest that you use
> nstlist=5. Also, you appear to not be using any constraints while you
> are using a 4 fs timestep.
> 
> I suggest that you stop worrying about why the run is slower and do
> some tutorials and read the manual and ensure that you understand the 
> consequences of your .mdp options.

I agree. Remember - garbage in, garbage out. Even if you get a number
out it doesn't mean that it's the right one...
-- 
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Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi
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Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50632
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