Hello everyone,
I would like to know if there is a tool for grabbing all individual
interactions of a system (analogous to the tinker tool "analyze"). I
skimmed through the available tools, however, I was unable to find one
which performs that function.
Technically, it should be enough to have the .gro ad the .top file as input?
The output should look somewhat like this:
Interaction type (bonds, angles, dihedrals, coulomb, vdW... whatever),
participating atoms (2, 3 or 4), potential energy contribution
Is there any way to obtain this information? Did I just miss the
appropriate gromacs tool?
The aim is to use that information for implementation of a QM/MM scheme.
Thanks for your help,
Jan Götze
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