[gmx-developers] NVE gromacs

Michael K. Gilson mgilson at ucsd.edu
Tue Nov 29 02:25:44 CET 2016


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,

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

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