Subject: Re: CCL:Autodock 3 - non-integral charge

From: jianquan <[email-masked]>
Date: Wed, 24 May 2000 17:25:29 -0400

make sure the total charge is integral before you use autotors to merge hydrogen
atoms to C atoms.

jianquan chen

Xiao-Ping Zhang wrote:

> Dear Autodock users,
>
> I would appreciate very much if somebody allow me to share
> his experience on fixing the "Non-integral charge" of molecule
> (especially the ligand).
>
> Thank you for your help!
>
> Sincerely yours,
>
> Xiao-Ping
>
> ******************************
> Xiao-Ping Zhang
> Department of Biochemistry
> Arrhenius Laboratories of Natural Sciences
> Stockholm Universities
> 106 91 Stockholm
> Sweden
>
> Phone:  046-08-162472 /162582
> Fax:    046-08-153679
> e-mail: [email-masked]
>
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