Robert Fenwick wrote:
Hi,
My simulation has fall over with this error:
t = 501.346 ps: Water molecule starting at atom 8367 can not be settled.
Check for bad contacts and/or reduce the timestep.Wrote pdb files with
previous
and current coordinates
What can I do to fix it? There are a few other that have had this
problem on the list, but none are using 3.3.3 or have posted the solution.
Well, have you tried "checking for bad contacts and/or reducing the
timestep"?
Check out
http://wiki.gromacs.org/index.php/Errors#LINCS.2FSETTLE.2FSHAKE_warnings
for more background.
Mark
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