Technically possible, yes but you should consult the literature (PH Hünenberger is a good place to start from) to see what this entails and what correction for artefacts have been used.
________________________________________
From: Johannes Loeffler [johannes.r.loeffler.gmail.com]
Sent: 04 May 2016 06:36
To: AMBER Mailing List
Subject: [AMBER] Thermodynamic Integration introduce charge
Dear all,
Is it possible to perform thermodynamic integration if the point
mutation includes introducing a charge?
Thanks in advance!
Joe
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Received on Tue May 03 2016 - 23:30:03 PDT
