Re: amber-developers: antechamber pdb format

From: David A. Case <>
Date: Fri, 30 Mar 2007 07:00:48 -0700

On Thu, Mar 29, 2007, Scott Brozell wrote:

> > But for now, just fix up the antechamber source code. We also probably need
> > to think about adding a REM card giving the pdb format, since pdbformat 2.3
> > differs from format 3 in this regard.
> According to
> "The character/column format of the ATOM/HETATM records is not changed."
> So I may be misreading something.

The atom names now follow the IUPAC rules, and no longer need to have the
atomic symbol start in column 14. So what is now "1HH3" will become "HH31",
etc. Also, things that are now "1HB " will become " HB2": both the
characters, and their arrangement in the field will change.

Received on Sun Apr 01 2007 - 06:07:41 PDT
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