[AMBER] MMPBSA radiopt effect on EDISPER

From: Thomas Gaillard <thomas.gaillard.polytechnique.edu>
Date: Mon, 13 May 2019 18:40:57 +0200

Dear AMBER developers,

Comparing MMPBSA results with radiopt option set to 0 or 1, I obtain
different values for the dispersion term (and of course for the PB term,
but the same value for the cavity term). Is this expected?

This was already mentioned

I was thinking that radiopt=1 would only affect the PB radii, not the
radii used for the cavity and dispersion terms.

Thanks for your time,

Thomas Gaillard
Professeur assistant
Laboratoire de Biochimie
Ecole Polytechnique
91128 Palaiseau cedex
tel: +33 1 69 33 48 62
fax: +33 1 69 33 49 09
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Received on Mon May 13 2019 - 10:00:02 PDT
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