Can we calculate the van der waals energy of a specific group?

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1

Dear Lammps Users,

I just wonder if we can calculate the van der waals portion of potential energy contributed by a specific group of atoms? For compute pair command the group must be all but don’t want to sum them together.
Any suggestion will be appreciated.

Thanks
Qingchang

2

Dear Lammps Users,

I just wonder if we can calculate the van der waals portion of potential
energy contributed by a specific group of atoms? For compute pair command
the group must be all but don't want to sum them together.

you can use re-run to postprocess a given trajectory while disabling
the parts of the interactions you are not interested in.

axel.

3

please also note that there is the compute group/group command. there
is no such thing as "the energy of a group", there is only the
interaction energy of one group with another (which may consist of the
same atoms).

axel.

4

sorry, to expand my reply one more time.
there is another case to consider: you can compute the per-atom
potential energy contributions and then sum them via compute reduce.
but that likely still requires to do post-processing with re-run.

axel.