[Dock-fans] Re: PDB to MOL2 problem

Demetri Moustakas moustakas at gmail.com
Tue Apr 19 12:14:07 PDT 2005


Hi Gareth,

Can you post or mail me your MOL2 file?  I would first check that there is 
a valid:

@<TRIPOS>ATOM

section in the file.  DOCK returns this error when this line is not 
encountered in the MOL2 file.

Cheers,
Demetri


>------------------------------
>
>Message: 3
>Date: Tue, 19 Apr 2005 17:22:16 +0100
>From: Gareth Williams <gareth.2.williams at kcl.ac.uk>
>Subject: [Dock-fans] (no subject)
>To: dock-fans at docking.org
>Message-ID: <5.2.0.9.0.20050419171905.01c1f2e8 at mail.kcl.ac.uk>
>Content-Type: text/plain; charset="us-ascii"; format=flowed
>
>I'm running my first DOCK project. The receptor file was converted from pdb
>to mol2 format with the openeye molcharge application e.g. molcharge
>file.pdb file.mol2
>
>However, when running GRID I get the following error:
>
>Unable to find ATOM record for ***** in file.mol2 Error reading in receptor
>
>Any suggestions?
>
>
>Gareth Williams
>Wolfson CARD
>The Wolfson Wing
>Hodgkin Building
>Kings College London
>London SE1 1UL
>Tel:  020 7848 6806
>Fax: 020 7848 6816
>http://www.kcl.ac.uk/depsta/biomedical/CARD/CARD.htm




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