[gmx-users] How to calculate the angle, dihedral and other contribution to virial

xuji xuji at home.ipe.ac.cn
Tue Dec 2 07:43:13 CET 2008

Hi all gromacs users

Several days ago I wrote a letter to Gromacs mailing list about virial calculation and Berk 
gave me some suggestions. I sum the virial in the inner loop but I don't know how to determine 
the contribution of the angle and dihedral forces to the virial.
I read the discussion about virial on the mailing list archive, but most of the discussion is 
about "single sum virial" used in Gromacs. So can someone explain how to calculate the angle 
and dihedral force virial? Or give me some papers about suming the virial?

Appreciate any help in advance!


        xuji at home.ipe.ac.cn

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