From: Thomas Evangelidis (
Date: Wed May 06 2009 - 20:19:54 CDT


I am pretty sure the answer will be negative but I just want to give
it a shot. My question is: can I calculate the charges of the residues
forming the binding cavity only to save some computation time? For
example can I use the whole structure of the receptor and specify
those residues, or use a pdb file containing only them (perhaps along
with the surrounding residues)?