Subject: SHAKE and the MCE.

From: Adam Hixson <[email-masked]>
Date: Fri, 26 Jan 2001 13:40:42 -0800 (PST)

I just read one of the original accounts of the
SHAKE algorythm (J Comp Phys 1977 23 327-41),
and I have a question about the energy produced.

To what extent does a microcannonical ensemble
simulation using SHAKE conserve the energy?  The
authors of the above paper mentioned that it
fluxuated about a stable value, but gave no
indication as to how great the flux was.

Anybody know anything about this?

Thanks.

=====
----
Adam Hixson
Department of Chemistry and Biochemistry
The University of Oklahoma     [email-masked]
620 Parrington Oval            [email-masked]
Norman, OK 73069

__________________________________________________
Do You Yahoo!?
Yahoo! Auctions - Buy the things you want at great prices. 
http://auctions.yahoo.com/