Dear Amber-users,
I checked and I did not see the "N3" van der Waals parameters in the
parm94.dat and parm96.dat files.
Why do not I get a warning or error message when I run a minimization (for
instance) on a model with this atom type?
Thanks
Regards
Francois
************************************************************
* Francois Dupradeau *
* ---------- *
* Faculte de Pharmacie Tel : 33 (0)3 22 82 74 98 *
* 1, rue des Louvels Fax : 33 (0)3 22 82 74 69 *
* 80 037 Amiens cedex 1 email : fyd_at_u-picardie.fr *
* France *
************************************************************
From boyd_at_chem.iupui.edu 15 Nov 1999 14:01:51 -0500
Message-id: <n1269447884.22336.macgw.chem.iupui.edu>
Date: 15 Nov 1999 14:01:51 -0500
From: Boyd <boyd_at_chem.iupui.edu>
To: AMBER list <amber.heimdal.compchem.ucsf.edu>
Subject: new book in computational chemistry
In-Reply-to: <9911051908.ZM13812.qsar.scfarm.unibo.it>
Hello All,
Please excuse the cross posting. We are pleased to announce the
publication of Volume 14 of REVIEWS IN COMPUTATIONAL CHEMISTRY.
The tutorials and reviews in this volume cover:
o Mapping atomic charges to electrostatic potentials.
o Coupled cluster theory.
o Zeolite modeling.
o More accurate intermolecular potentials for organic molecules.
o Nonequilibrium molecular dynamics.
The featured authors are: Ken Bagchi, Sundaram Balasubramanian,
Lisa Emily Chirlian, T. Daniel Crawford, Michelle Miller Francl,
Mehran Jalaie, Michael L. Klein, K. B. Lipkowitz, Glenn J. Martyna,
Christopher J. Mundy, Swie Lan Njo, Sarah L. Price, Henry F. Schaefer,
Konstantin S. Smirnov, Mark E. Tuckerman, and Bastiaan van de Graaf.
Volume 14 also presents an essay on the history of the Gordon Research
Conferences on Computational Chemistry. Also included is a large
compendium of published force field parameters for molecular
mechanics, molecular dynamics, and Monte Carlo simulations.
K. B. Lipkowitz and D. B. Boyd are the editors.
The ISBN of this Wiley book is (xxiii + 525 pages) is 0-471-35495-3.
More information can be found at
http://chem.iupui.edu/rcc/rcc.html.
The Journal of the American Chemical Society calls the book series
"highly regarded" and "extremely valuable". The series remains
dedicated to presenting superb chapters immediately useful for
teaching and research.
Thanks, Don
Donald B. Boyd, Ph.D.
Editor, Reviews in Computational Chemistry
Editor, Journal of Molecular Graphics and Modelling
(publication of the ACS Computers in Chemistry Division)
Department of Chemistry
Indiana University-Purdue University at Indianapolis
402 North Blackford Street
Indianapolis, Indiana 46202-3274, U.S.A.
Telephone 317-274-6891, FAX 317-274-4701
E-mail boyd_at_chem.iupui.edu
Received on Mon Nov 15 1999 - 01:24:44 PST
