Re: [AMBER] Thermodynamic Integration

From: <>
Date: Fri, 18 Mar 2011 05:11:50 -0400 (EDT)


> initial state: A+WAT, interactions: A-A, WAT-WAT, A-WAT
> final state: WAT with interactions WAT-WAT,
> A with interaction A-A (i. e., including eel and VDW)?

yes that works, but you would have to do it in a one step transformation,
using soft core electrostatics and van-der-Waals, without removing charges
in between.

Kind Regards,


Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854

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Received on Fri Mar 18 2011 - 02:30:04 PDT
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