Subject: CCL: AutoDock - PDBQ charges ...

From: "art'" <[email-masked]>
Date: Sun, 13 May 2001 04:05:52 +0200

Hi, CCL'ers,

The user can shoose not to model non-polar hydrogens and they could be excluded
> from ligand structure.

The question:
Should heavy atoms, with excluded non-polar hydrogen, retain thier original
charges, OR the charges of excluded hydrogens should be sumed to that heavy atom
charge, from they were excluded ? (here could be an example for the modeling
alkil- recidues...)

Best wishes to all
A.Ziemys