[gmx-users] lincs regular output
chris.neale at utoronto.ca
chris.neale at utoronto.ca
Sun Sep 10 20:56:48 CEST 2006
When using LINCS, I get an output message at the frequency of nstlog (which
makes me think that it is ok and not an error). Can anybody confirm that this is
regular output?
Rel. Constraint Deviation: Max between atoms RMS
Before LINCS 0.135628 3 4 0.019061
After LINCS 0.000007 33 34 0.000002
This is a message that I get even when I don't get any complaining about
rotation greater then 30deg.
Thanks. I am sure that this has been touched on before, but there is so much
discussion about lincs that my searches didn't lead me anywhere useful.
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