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Date: Sun, 13 May 2001 04:05:52 +0200
From: "art'" <Arturas.Ziemys %-% at %-% vaidila.vdu.lt>
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Subject: CCL: AutoDock - PDBQ charges ...
References: <Pine.SOL.4.21.0101032225080.15801-100000*- at -*mcmail.cis.McMaster.CA> <01010514402700.01598*- at -*koronium>
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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