On Wed, Mar 23, 2011, thomas.fox.boehringer-ingelheim.com 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.
...thanks...dave
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Received on Thu Mar 24 2011 - 06:30:03 PDT
