On Thu, Mar 25, 2010, Dian Jiao wrote:
>
> I was trying to run simulation for a small molecule (less than 10 atoms) in
> gas phase. I generated the prmtop and inpcrd with leap. If I soak it in a
> waterbox, the simulation runs perfectly well. However I can't run it with
> the molecule in gas phase. Even if it's a simple minimization run
> (imin=1,maxcyc=500), it won't do it.
We would need to see the exact input files you are using. It is probably the
case that Amber is not properly detecting an illegal combination of input
variables.
...dac
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Received on Thu Mar 25 2010 - 11:00:07 PDT
