[gmx-developers] virial

Moore, Jonathan (J) JMoore2 at dow.com
Tue Nov 21 19:46:36 CET 2006


Perhaps GROMACS uses the atomic form of the virial rather than the molecular form?


Jonathan Moore, Ph.D.
Research and Engineering Sciences - New Products
Core R&D
The Dow Chemical Company
1702 Building, Office 300E
Midland, MI 48674  USA
Phone:  (989) 636-9765 
Fax: (989) 636-4019
E Mail: jmoore2 at dow.com

-----Original Message-----
From: gmx-developers-bounces at gromacs.org [mailto:gmx-developers-bounces at gromacs.org] On Behalf Of Jason de Joannis
Sent: Monday, November 20, 2006 5:50 PM
To: gmx-developers at gromacs.org
Subject: [gmx-developers] virial

I am trying to understand the virial calculations in order to zero the contributions from certain atoms. As I see it, only pairwise forces should be included and not things like dihedral forces. Is that correct? The code looks like it uses the entire force on every particle.

\ Jason de Joannis  \
\ Emory University  \
  \ jdejoan at emory.edu \
   \ 404-402-1332      \

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