[gmx-developers] NVE gromacs

Groenhof, Gerrit ggroenh at gwdg.de
Tue Nov 29 09:17:57 CET 2016


I think this is more a question for the user-list. Getting good energy conservation is sometimes trial and error and depends on what you consider acceptable.


From: gromacs.org_gmx-developers-bounces at maillist.sys.kth.se [gromacs.org_gmx-developers-bounces at maillist.sys.kth.se] on behalf of Michael K. Gilson [mgilson at ucsd.edu]
Sent: Tuesday, November 29, 2016 3:24 AM
To: gromacs.org_gmx-developers at maillist.sys.kth.se
Cc: David Slochower; Felix Y Yang
Subject: [gmx-developers] NVE gromacs


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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