[AMBER] Coordinate of excess charge (proton)

From: Fabrício Bracht <fabracht1.gmail.com>
Date: Mon, 23 Sep 2013 18:48:04 -0300

Hi there. This is more of a personal doubt than an actual problem. Since I
started working with qm/mm I have noticed that lots of papers cite the
"coordinate of excess charge" method to study proton transfers, especially
the ones that follow the Grotthuss mechanism. Since proton transfer is a
process that enzymes are quite fond of, I was wondering if there is any
plan on implementing this type of restraint in amber.
Thank you
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Received on Mon Sep 23 2013 - 15:00:03 PDT
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