[gmx-users] Forces are large - How to track down the culprit
Mark.Abraham at anu.edu.au
Tue Dec 30 01:59:00 CET 2008
Shay Amram wrote:
> Greetings dear Gromacs users,
> I have recently been simulating a POPG membrane* in water (SPC). Several
> of my simulations after running well into the 10ns and 20ns are
> sometimes getting a "Forces for atom X are large".
> I'm rather unsure as to the cause of this situation. Moreover, as far as
> I can tell from viewing the simulation, the system _does NOT_ explode
> (as may be suggested by wiki.gromacs and some previous answers to this
> kind of situation). The rest of the simulation looks much as it did in
> the beginning.
> I would be interested (and thankful!) to hear any of your opinions as to
> why I'm getting this message (or how to catch the culprit), and more
> importantly, how to prevent it from happening in the future.
During this version-transitive period, it's always right to report the
GROMACS version that you're using. It would normally be right to be
using the most recent version (4.0.2) if encountering problems.
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