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!
Best
wishes!
xuji
[EMAIL PROTECTED]
2008-12-02
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