Here is the input file of the minimization:
min in gas
&cntrl
imin=1,maxcyc=500
/
Oddly, I just found out the simulation with minimization (imin=0) works
fine.
On Thu, Mar 25, 2010 at 11:41 AM, case <case.biomaps.rutgers.edu> wrote:
> 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 - 11:00:09 PDT
