Subject: Re: CCL:books for theor.chem.

From: "Jeffrey L. Nauss" <[email-masked]>
Date: Mon, 28 Sep 1998 08:18:10 -0700

At 02:36 PM 9/23/98 +0200, Bernd Engels wrote:

>I would be interested in an overview about
>good books about Theoretical Chemistry. I am
>mainly interested in books for undergraduate
>students but other comments are also
>highly appreciated.

I have found the following to be most useful:

1.  "Computational Chemistry", 1995, GH Grant and WG Richards, Oxford,
Oxford University Press

	A thin book (92 pages) but provides a nice overview of the field.
Probably most suited for undergraduates.

2.  "Molecular Modeling: Principles and Applications", AR Leach, 1996,
Essex, Addison Wesley Longman Limited

	A much more robust book (595 pp) that goes into more detail than Grant and
Richards.  Gives more examples and a more solid theoretical foundation for
the techniques.  My choice for a graduate level textbook.

3.  "Dynamics of Proteins and Nucleic Acids," JA McCammon and SC Harvey,
1987, Cambridge, Cambridge University Press.

	Always a classic - an excellent (though a little dated) description of
simulations of proteins and nucleic acids.  Good low level introductions to
theory with some nice examples and applications.

4.  "Computer Simulation of Liquids", MP Allen and DJ Tildesley, 1987,
Oxford, Clarendon Press.

	Only for the hardcore simulation junkies.  An excellent description of the
nuts and bolts of simulation code.  Would be excellent for a course where
the students will write programs for simulations.

5.  "Forcefield-Based Simulations," April 1997, San Diego, Molecular
Simulations Inc.  

6.  "Discover 2.9.8/96.0/4.0.0. Forcefield Simulations: User Guide, Part
1", September 1996, San Diego, Molecular Simulations Inc.

	In my experience with teaching molecular modeling at the University of
Cincinnati, I found these user guides from MSI to be very helpful.  They
give a clear explanation of forcefield based simulations.

--
Jeffrey L. Nauss, PhD		Phone: (619) 799-5555
Product Specialist, Simulations	Fax: (619) 458-0136
Molecular Simulations Inc.		E-mail: [email-masked]
9685 Scranton Road
San Diego, CA 92121