AMBER Archive (2004)

Subject: Re: AMBER: Question concerning ANAL total energy calculation

From: David A. Case (case_at_scripps.edu)
Date: Fri Dec 17 2004 - 09:58:49 CST

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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