Dear Mr. Case,
Thanks for the suggestion. After setting nscm = 500 (before it was 1000)
the system did not give any error for 200 ps simulation.
Best,
On Wed, 30 Mar 2005, David A. Case wrote:
> On Tue, Mar 29, 2005, Ilyas Yildirim wrote:
> >
> > As far as I understand, the above error is saying that the molecule is out
> > of the virtual box sander has created.
>
> You should visually look at your trajectory to see what is happening. The
> most likely fix is probably to set the nscm parameter to prevent center of
> mass translation. But it is also possible that you molecule is flying apart
> into to pieces.
>
> ...dac
>
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--
Ilyas Yildirim
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Received on Thu Mar 31 2005 - 13:53:00 PST
