[gmx-users] ERROR ON POSITION RESTRAINED md
r.k.badhan at stud.man.ac.uk
Tue Sep 16 11:56:02 CEST 2003
I've setup my protein within a water box and am running the
position restrained md simulation using mdrun and pr.mdp.
I get the following error message:
step 0, time 0 (ps) LINCS WARNING relative constraint deviation
after LINCS: ...followed by a list of amino acids which have rotated
by over 30 degrees.
followed by a step 1, time 0.002....and then the simulation crashes.
I'm doing this with a dimer of a protein I am interested in.
I'm not sure what is going on, apart from the obvious, and any
suggestions would be appreciated.
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