Re: [AMBER] Thermodynamic Integration introduce charge

From: <>
Date: Wed, 4 May 2016 06:10:23 +0000

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 []
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!


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Received on Tue May 03 2016 - 23:30:03 PDT
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