Re: AMBER: water hole

From: Andreas Svrcek-Seiler <svrci.tbi.univie.ac.at>
Date: Tue, 13 Apr 2004 12:02:12 +0200 (CEST)

Hi,
> why are the bond, angle, dihedral and 1-4 energies all zero?

>
> > equilibrated the structure. We have been leaving the structure fixed at
> > the minimum energy structure from Gaussian.

....That seems to be the answer. Solute fixed -> no forces/energies there.
What remains are rigid waters with no bond/angle/dihedral energies (?)
....Just an early morning guess
regards
Andreas

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Received on Tue Apr 13 2004 - 11:53:01 PDT