[gmx-users] computing group virial
gyorgy.hantal at univie.ac.at
Mon Feb 4 18:26:43 CET 2019
I want to compute the virial due to certain atoms in my system. I thought
if I define an index group I could access the sum of atomic virials
attributed to the atoms in this group.
Hence I created the index group and also defined the corresponding energy
group in my mdp hoping that this will be enough to output the group virial
in the edr. However, this didn't work. Actually I remember having seen
previously such terms displayed by gmx energy, but perhaps I am wrong.
Is this possible in gromacs? If yes what should I do differently? Or was
this a feature that existed in previous versions?
Thank you very much in advance for any hints.
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