AMBER Archive (2007)

Subject: Re: AMBER: Problem while loading Pdb in xleap

From: David A. Case (case_at_scripps.edu)
Date: Tue Mar 20 2007 - 23:31:42 CST

On Wed, Mar 21, 2007, Anju Sharma wrote:

> -- residue 0 : duplicate [C] atoms (total 22)
> -- residue 0 : duplicate [H] atoms (total 28)
> -- residue 0 : duplicate [N] atoms (total 4)
> -- residue 0 : duplicate [O] atoms (total 6)
> ATOMS IN EACH RESIDUE MUST BE UNIQUE:

As the message says, atom names within a residue must be unique. This means
that you cannot have more than one atom named "C", etc. You may have to
hand-edit the pdb file to achieve this, although running it through
antechamber might also work.

...dac

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