Re: [AMBER] Antechamber

From: Jasim, Mahmood (Student) <"Jasim,>
Date: Tue, 17 Sep 2013 13:44:02 +0000

Dear Sir

I edited the complex.pdb and it worked, I cannot thank you enough. Thanks for the patience and understanding.
From: David A Case []
Sent: 17 September 2013 13:59
To: AMBER Mailing List
Subject: Re: [AMBER] Antechamber

On Tue, Sep 17, 2013, Jasim, Mahmood (Student) wrote:
> model=loadpdb complex.pdb

You didn't mention before all the of the messages you got at this step:

Loading PDB file: ./complex.pdb
-- residue 432: duplicate [ C] atoms (total 15)
-- residue 432: duplicate [ H] atoms (total 15)
-- residue 432: duplicate [ N] atoms (total 5)
-- residue 432: duplicate [ O] atoms (total 3)

   Warning: Atom names in each residue should be unique.
     (Same-name atoms are handled by using the first
      occurrence and by ignoring the rest.

You need to edit the complex.pdb file so that the atom names within a single
residue (in this the residue UNK) are unique.

...good luck...dac

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