Re: [AMBER] Atom name convention/conversion in antechamber

From: David A Case <>
Date: Thu, 24 Mar 2011 09:24:11 -0400

On Wed, Mar 23, 2011, wrote:
> when I process a pdb file with antechamber (Ambertools 1.4) to generate a
> prepin file (am1bcc charges, gaff FF), I noticed that some atom names from my
> pdb file are changed during this procedure. In particular, two letter halogen
> (Cl, Br) names are converted from CL -> Cl and BR -> Br.

Can you send an example? I *think* this has been fixed in the developers'
tree, but my memory is sketchy, and we should double-check.


AMBER mailing list
Received on Thu Mar 24 2011 - 06:30:03 PDT
Custom Search