Hi,
Can an expert please explain a bit how the command:
compute group/group command
does basically the calculations of the interaction energies? (for pairwise and coloumbic)? What equations are involved? I couldn’t find this info in the manual 
Thanks
Regards
X
Hi,
Can an expert please explain a bit how the command:
*compute group/group command*
does basically the calculations of the interaction energies? (for pairwise
and coloumbic)? What equations are involved? I couldn't find this info in
the manual
it uses the same potential expressions for the force calculation, only
that the compute selectively computes the interaction for individual pairs
and thus calls pair->single() instead of pair->compute(), which does the
force/energy compute for the entire neighbor list. please have a look at
the source code, it is very straightforward to see from the source code.
axel.