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.