Subject: ???: molecular dynamics, where to turn for information

From: Eugene Leitl <[email-masked]>
Date: Sat, 3 May 1997 17:17:36 +0200 (MET DST)

Dear CCLers,

yesterday I've picked up "The Art of Molecular Dynamics" by D.C. 
Rappaport. As a newbie, I found it so far to be very good. Question is: 
are the techniques described therein truly state of the art? If one is
interested in MD merely, which other must reads are out there? Which
journals should one read. 

I noticed this forum focuses on quantum/ab initio stuff mostly. If one is
interested in long-term, large-system dynamics, is there a different forum
for it? 

Thanks!
-- Eugene Leitl

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From: Rick Venable <[email-masked]>
Date: Sat, 3 May 1997 15:28:42 -0400 (EDT)

> journals should one read. 

A "must read" book from the technical theory point of view is

"Computer Simulation of Liquids", by M.P. Allen and D.J. Tildesley
Oxford University Press (Clarendon Press)
ISBN 0-19-855375-7		ISBN 0-19-855645-4 (pbk)

While there are several more general books which discuss MD of proteins
and other biological systems, if you're looking for the real details, it's
hard to find a better single reference to the ideas and math underlying MD
and MC simulations of condensed phases.

> interested in long-term, large-system dynamics, is there a different forum

There are some application specific mailing lists and/or newsgroups, for
programs such as X-Plor, CHARMM, AMBER, etc.; unless your actually using
one of the software package in question, they aren't that interesting. 
While at times the CCL list seems to be a surrogate for the Gaussian
helpdesk, there are sometimes items of more general interest, or
pertaining to other areas of computational chemistry, such as MD and MC
simulations.  If you find a better list or newsgroup for MD, I'd be
interested in hearing about it.

--
Rick Venable                  =====\     |=|    "Eschew Obfuscation"
FDA/CBER Biophysics Lab       |____/     |=|
Bethesda, MD  U.S.A.          |   \    / |=|  ( Not an official statement or
[email-masked]  |    \  /  |=|    position of the FDA; for that,
http://nmr1.cber.nih.gov/           \/   |=|    see   http://www.fda.gov  )