2011/3/18 marta wiśniewska. <m.wisniewska.aol.pl>:
> I was trying to run simulation for a small arrangement of two molecules (26 atoms) in
> gas phase. I generated the prmtop and inpcrd with leap. If I soak it in a
> ACN , solvatebox, the simulation runs perfectly well. However I can't run it with
> the molecule in gas phase.
[detail snipped]
> when I run this, job is killed.
Hi,
Before people looking into the problem, can you provide us some more
details about how your computation got stopped? Is it "killed" by a
job scheduler like sun grid engine, or openpbs, or just by the
operating system? Is there any error message inside the mdout file
(the filename you specified after the "-o")?
Sincerely,
--
Mengjuei
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Received on Fri Mar 18 2011 - 05:30:04 PDT
