[AMBER] implicit solvent calculations with calcium ion

From: Piotr Fajer <pfajer.fsu.edu>
Date: Thu, 6 Aug 2020 00:56:06 +0000

Dear Amber community,

I have a problem that was identified by Akansha Saxena in 2007, Ca ions escape an EF-hand protein in implicit solvent, to which question I cannot find the answer on the amber.org archives.
It behaves correctly in the explicit solvent, where the two coordination sites are filled by water oxygens, but not in the implicit solvent.
Any help would be appreciated .

Piotr Fajer
Professor and Director Institute Molecular Biophysics
Department of Biology
Florida State University

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Received on Wed Aug 05 2020 - 18:00:02 PDT
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