[MMTK] [owner-chemistry@ccl.net: CCL: W:ESFF force field parameters]

Eugen Leitl eugen at leitl.org
Wed Sep 28 12:41:48 CEST 2005

----- Forwarded message from CCL <owner-chemistry at ccl.net> -----

From: CCL <owner-chemistry at ccl.net>
Date: Tue, 27 Sep 2005 12:28:48 -0400
To: "Leitl, Eugen -id#3h6-" <eugen at leitl.org>
Subject: CCL: W:ESFF force field parameters
Reply-To: CCL Subscribers <chemistry at ccl.net>

Sent to CCL by: "Gustavo A Mercier" [gamercier-.-yahoo.com]

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I am curious about the experience with the ESFF force field:

Shi et al. J. Comput. Chem. 24: 1059-1076, 2003

Looks like a pretty "general" force field that may perform better than UFF. I am thinking about implementing this force field into MMTK, although I recognize that this will be a long term project that is likely to be more than I can handle at this time... ;-)

However, my concern is that this paper list in reference 15

"Atom type definition and parameters are listed in supplementary materials."

There is no reference to this material in the JCC web site and a google search only found a listing of atom types that may come from Accelrys software that implements ESFF. The Accelrys site does not have the supplementary material either.

Does anyone know the whereabouts of this supplementary material?

Gustavo Mercier, MD,PhD
gamercier at yahoo.com
gustavom at baylorhealth.edu

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Eugen* Leitl <a href="http://leitl.org">leitl</a>
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