On Fri, Dec 17, 2004, Daniel Wetzler wrote:
>
> I'm wondering now, why the total energy calculated by sander for
> the final step differs from the total enrgy calculated by ANAL.
>
> Does anyone know why this could be the case and if I should
> change that somehow ?
We would need more details. Anal doesn't know anything about periodic boundary
conditions, about GB, etc. But for gas-phase results with no cutoff, it
should give the same answers as sander.
...dac
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Received on Fri Dec 17 2004 - 16:53:01 PST
