AMBER Archive (2009)

Subject: Re: [AMBER] Duplicate residues

From: David A. Case (
Date: Mon Jan 19 2009 - 07:16:28 CST

On Mon, Jan 19, 2009, George Tzotzos wrote:
> In cases where pdb files have duplicate residues Leap gives
> the following warning "Atom names in each residue should be
> unique. Same-name atoms are handled by using the first occurrence and by
> ignoring the rest".
> Question: do we ignore this warning or is it better to manually remove
> the duplicates.

Manually remove duplicates, presumably after examining the residues
visually to determine which one you want. It's dangerous to just assume
that the "first occurrence" is always what you want.


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