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
Fabrício
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Received on Mon Sep 23 2013 - 15:00:03 PDT
