Ragothaman Yennamalli wrote:
Dear all,
I am running a MD simulation, which stops after 6ns
run with an error saying:
t = 6825.932 ps: Water molecule starting at atom 19637
can not be settled.
Check for bad contacts and/or reduce the
timestep.Wrote pdb files with previous and current
coordinates
How does one proceed from here? Is removing the single
water molecule a solution? In that case wouldn't there
be a conflict between the number of atoms of previous
trr file and the new one being made?
Yes, you can't continue from where you are. You should have a close look
at what's been happening and see if there are any other problems.
Probably you need a more gentle minimization-equilibration regime at the
start.
Mark
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