[gmx-users] comm-mode = Angular does not work!
lshen at gwdg.de
Tue Oct 21 15:37:00 CEST 2003
When I choose comm-mode options as following to switch of translation
and rotation of protein:
comm-mode = Angular
nstcomm = 1
comm-grps = Protein
the mdrun return the follow error message:
Fatal error: Determinant = "big number"
In previous discussion on this topic, the PBC has conflicts with
"Angular" option in the present of solvent. However, in my mdp, I
definited comm-grps = Protein to swich off the rotation of protein only
and this option should have none relation to solvent! Can anyone
explain this for me?
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