Would APBS do what you want?

http://www.poissonboltzmann.org/apbs/

It has interfaces with Pymol, VMD and others...



From: Rex Palmer <[log in to unmask]>
To: [log in to unmask]
Sent: Wed, October 13, 2010 6:43:49 AM
Subject: [ccp4bb] protein ligand energy

Can anyone reccomend a free download program that will calculate the energy of a protein/ligand complex? The ligand has been modelled in.
 
Thanks
 
Rex Palmer
Birkeck College