From chemistry-request -8 at 8- ccl.net Thu Jun 10 01:59:44 2004
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From: "Tamas E. Gunda" <tgunda~at~puma.unideb.hu>
To: "'Ankit Soni'" <ankit~at~iitk.ac.in>, <chemistry~at~ccl.net>
References: <200406091807.i59I7Kjq006454~at~server.ccl.net>
Subject: Re: CCL:How to change PDB into PDBQ using PyMOL
Date: Thu, 10 Jun 2004 09:03:44 +0200
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Ankit,

Among others Mol2Mol can convert to the PDBQ, Rasmol/Chime etc subformats of PDB files. Of
course the starting molecule file should already contain  the atomic charges.
http://web.interware.hu/frenzy/mol2mol/index.html

With regards

Tamas Gunda

tgunda *AT* puma.unideb.hu



> > -----Original Message-----
> > From: Computational Chemistry List
> > [mailto:chemistry-request~at~ccl.net] On Behalf Of Ankit Soni
> > Sent: Wednesday, June 09, 2004 7:13 PM
> > To: chemistry~at~ccl.net
> > Subject: CCL:How to change PDB into PDBQ using PyMOL
> >
> > HI CClers:
> >
> > Would someone please tell me that is PyMOL capable of
> > changing PDB file into PDBQ files which can be used by
> > Autodock3 ,if yes please give the procedure(steps) in detail.
> >
> > Thanks for the help and patience..
> >
> > Sincerely,
> >
> > Ankit Soni
>
>
>
>
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