Dear CCLers:
Several days ago I asked the following questions:
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Dear Friends:
I'm looking for any information about Entropy, Enthalpie and
free
Energie of solvation in caculations with Molecular Dynamics in a
solvent box
(PBC).
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I got some replies which are summarized here. They were very helpful.
Thanks to those who replied.
=============== Begin of Summary: ===========
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Look for articles by William Jorgenson (whole series) and Peter Kollman
Peter Tieleman
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Check out old work of Straatsma & Berendsen
author = "T. P. Straatsma and H. J. C. Berendsen",
title = "Free energy of ionic hydration: Analysis of a
thermodynamic integration technique to evaluate free
energy differences by molecular dynamics simulation",
journal = JCP,
year = "1988",
volume = "89",
pages = "5876--5886",
David van der Spoel
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EMAIL: spoel(-(at)-)chem.rug.nl
WWW: http://rugmd0.chem.rug.nl/~spoel
PHONE: 31-50-3634327 FAX: 31-50-3634800
MAIL: Nijenborgh 4, 9747 AG Groningen, The Netherlands.
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attachment: AHSPRO_1.DOC
John Parikh
AHSystems Group
5401 Lakeford Lane,
Suite L-1
Bowie, MD 20720
Phone 301.352.0896
Fax 301.352.0199
Website http://www2.ari.net/ahsystemsJ
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Dear Fernando,
The basic reference is the book of Allen & Tildesley, Computer
Simulations
of Liquids, Clarendon Press, 1987. Another good reference is
(-(at)-)ARTICLE{ Jorgensen89,
AUTHOR = " Jorgensen, W. ",
YEAR = 1989 ,
TITLE = { Free energy calculations: a breakthrough for modelling
organic chemistry in solution},
JOURNAL = { Acc.\ Chem.\ Res.} ,
VOLUME = 22 ,
PAGES = { 184-189 }
}
Best wishes,
Tom Simonson
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THANKS A LOT!!!!!!!!!!
--
Fernando Danilo Gonzalez N.
Universidad de Santiago de Chile
Facultad de Quimica y Biologia
Casilla 40, Correo 33, Santiago, CHILE.
mailto:fgonzale(-(at)-)lauca.usach.cl Fax : (562) 681 2108
mailto:danilo(-(at)-)quantum.usach.cl http://quantum.usach.cl/~danilo
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