[gmx-developers] Documentation of internal environment variables
Shirts, Michael (mrs5pt)
mrs5pt at eservices.virginia.edu
Fri Mar 9 01:25:40 CET 2012
"GMX_VIRIAL_TEMPERATURE" should be cut. I added it for 4.5, to try to
better diagnose when thermostats were working, by calculating the temperaure
from the virial, but it turns out to have too large a bias at the number of
particles we typically use. I've figured out better ways to diagnose
temperature since then.
I'm happy to cut it myself before 4.6 release (basically, I'm waiting to get
my other 4.6 changes in so I don't have to manage so many different version
. . . )
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
> Which are the important ones?
> Christoph Junghans
> Web: http://www.compphys.de
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