Subject: Non-pairwise summation for virials in periodic systems

From: Thomas Huber <[email-masked]>
Date: Sat, 16 Jun 2001 02:08:00 +0200 (MET DST)

Dear CCLer,
in the current biomolecular MD systems it is usually assumed, that the
calculation of the internal virial used in pressure calculations can be
only done by summation over the pairwise atomic interactions. (See
Allen&Tildesley Chapter 2.4)
> From the definition of this internal virial, it should be possible to
calculate it just from the forces and positions of each atom.  
Is there any reference showing a successful application of such a
non-pairwise approach in systems under periodic boundary conditions?
This could possibly lead directly to a localized expression for the
pressure tensor?!
Yours, Thomas

-----------------------------------------------------------------------------
Dr.Thomas Huber                        University of Arizona
Tel.: (520) 621-2537                   Department of Chemistry 
FAX:  (520) 621-8407                   1306 E. University Blvd.
email [email-masked]     Tucson, Arizona 85721-0041