Question about group/group implementation

Greetings everyone,

Can the group/group compute style be used with pair_style dipole?


No - the issue is that the forces (and torques) are
not simple scalars for pair dipole/cut, they are vectors.
So the interface to the single() method would not
work from compute group/group. The code and interface
would have to be extended to do something intelligent
for dipole interactions.


Thank you for the response, Steve -

Is there a way to calculate, say, the energy of a single region of a
simulation that results from the pair_style dipole/cut interactions?


you can calculate per-atom energy due to the pair
style, then only sum it over atoms in a region. See
the compute pe/atom and compute reduce/region