[gmx-users] How to calculate virial in gromacs-4.0?

xuji xuji at home.ipe.ac.cn
Fri Nov 28 08:32:55 CET 2008

Hi all

I want to do pressure coupling in my own program.
So These days I read associated codes in Gromacs_4.0 and I find that it
must sum the virial first. In Gromacs-3.3.3 you use the intramolecular shift(graph)
to sum the virial of the covalent bonds, but in Gromacs-4.0 the graph variable seems to be NULL
when run the mdrun with domain decomposition. Is it the true? 
And if it's true how do you sum the virial with the periodic boundary condition 
in Gromacs_4.0 with domain decomposition? Can someone explain the way of summing 
virial in Gromacs_4.0 in detail? Or can you recommend some resoures about summing the virial with 
the periodic boundary condition? 
Appreciate any help in advance!


        xuji at home.ipe.ac.cn

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