On Mon, Aug 23, 2010, William Flak wrote:
> During my simulation, I equilibrated my system for 100 ps and started
> my production phase, during production phase I found my molecule (a
> molecule in a box of water) flied out the box of water (around 500 A
> away from the water box) and the system was crashed. I checked its
> position during the equilibration, it was fine.
Does the system work OK without icfe set, using both the initial and the final
prmtop files? Did you try the equilibration at both endpoints? Running
experiments to see if the problem is related to your icfe setting would be
the first thing I would try.
....dac
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Received on Tue Aug 24 2010 - 04:30:05 PDT
