Hi All,
I'm trying to perform a MD run on a molecule soluted
in Water (WATBOX216).
The molecule was equilibrated with a EM.
Interestingly the resulting restart-file didn't have any box
information anymore (I had to copy the box manually
into the restart file).
Following that I would like to start a MD.
My problem is, that the MD crashes without Error
but with a coredump.
If I fix all the Water molecules with iBelly, the MD-run
seems to work properly.
So it seems that I have a problem with my Water molecules.
But I don't know which kind of problem.
Does anybody know what's wrong ?
Best wishes,
Daniel
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Received on Tue Nov 09 2004 - 13:53:00 PST
