VMD-L Mailing List

From: Thomas Evangelidis (te8624_at_mbg.duth.gr)
Date: Wed May 06 2009 - 20:19:54 CDT

Greetings,

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)?

thanks,
Tom