Re: AMBER: leaprc.ff02polEP.r1into xleap

From: David A. Case <>
Date: Wed, 28 Nov 2007 10:58:30 -0800

On Wed, Nov 28, 2007, Denis Courtier wrote:
> > napro=loadpdb napro.pdb
> Loading PDB file: ./napro.pdb
> Warning: name change in pdb file residue 1 ;
> this residue is split into ACE and PRO.
> 1 residues had naming warnings.
> There are split residues;
> residue sequence numbers will not correspond to those in the pdb.
> Created a new atom named: C10 within residue: .R<ACE 1>
> Created a new atom named: C11 within residue: .R<ACE 1>


The atom names in your pdb file must match those in the library.

Since it appears you are new to Amber, I would strongly recommend that you
gain experience with non-polarizable simulations before trying polarizable


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Received on Sun Dec 02 2007 - 06:07:10 PST
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