compute coulomb energy

Dear Users

I wanted to calculate the Coulombic interaction energy between two groups that I defined. that has different number of atoms in each group. Is there a way to do this. does compute group/group can be used to do this.


Milinda Samaraweera
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT

See the compute group/group command.