Subject: Preparing Mol2 files for DOCK

From: Michael Ivery <[email-masked]>
Date: Tue, 11 Jun 2002 16:20:16 +1000

I am trying to convert pdbq files I have used for docking studies with
Autodock, to mol2 files suitable for use by GRID leading to ultimate use by
DOCK 4.0.1.  I have tried Babel and have had no luck both in preserving the
charges and getting a file recognisable by DOCK.  Any suggestions would be
appreciated.

Best Wishes

Michael Ivery

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From: Giulio Vistoli <[email-masked]>
Date: Tue, 11 Jun 2002 10:21:25 +0200

In order to convert pdbq files conserving the atomic charges you can use our
program VEGA (http://users.unimi.it/~ddl) that it can convert a lot of file
formats assigning atomic charges and atom types.

Best regards

Giulio Vistoli

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Giulio Vistoli
Istituto di Chimica Farmaceutica e Tossicologica
Viale Abruzzi, 42
I-20131 Milano
Italia
Tel. +39-02-50317522
Fax +39-02-50317565
[email-masked]
http://users.unimi.it/~ddl