[gmx-users] lincs error
superbenji83 at gmail.com
Tue Jun 13 16:49:18 CEST 2006
this is my problem: after a few step (from 1 to 20) mdrun stops because
"...LINCS WARNING - Relative constraint deviation after lincs: max
103.684275 (between atoms 7941 and 7942) rms 1.227871 bonds that rotated
more than 180 degrees......."
7941 e 7942 should be two water atoms.
There are more than one WARNING....
If I use a smaller time step (1fs instead of 4 fs or 2 fs) there is no
problem, and it works well!
What can I do?
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