Dear Karl,
I read your messages about Ethanol & free energy. I wonder which RESP charges
you used: from the Fox et al. paper ? We derive our model of RESP charges with
Piotr for Ethanol & found some differences with the published values... I built
a box of explicit Water/Ethanol molecules using RESP charges obtained from a two
conformation and several orientation RESP fit. Did you try different models of
RESP charges ?
I can send you R.E.D.-II if you want...
It allows to perform multi-conformation and/or multi-orientation RESP fit.
Best regards, Francois
--
F.-Y. Dupradeau
Faculte de Pharmacie, UPJV, Amiens, France
The Scripps Research Institute, La Jolla, CA
--
http://www.u-picardie.fr/labo/lbpd/fyd.htm
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Received on Thu Oct 28 2004 - 18:53:00 PDT
