[gmx-developers] NVE gromacs

[Michael K. Gilson]

Hello,

My lab is trying to get good energy conservation with GROMACS in NVE, 
but not doing very well at it.  We are running with double precision, 
long cutoffs, short time-steps, etc.

I was wondering if you have (or could direct us to) a sample input file 
which you'd expect to give good results.  We'd also be happy to give you 
more info on our system and what we've tried.

All the best,
Mike

-- 
Michael K. Gilson, M.D., Ph.D.
Professor, Skaggs School of Pharmacy and Pharmaceutical Sciences
UC San Diego
9500 Gilman Drive
La Jolla, CA 92093-0736
voice: 858-822-0622
http://gilson.ucsd.edu
http://bindingdb.org
http://drugdiscovery.ucsd.edu
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