On Thu, Mar 29, 2007, Scott Brozell wrote:
>
> Why does antechamber not obey the pdb format ?
> http://www.wwpdb.org/documentation/format23/sect9.html
> For example, it puts the atom name into column 17; see below.
Patches are welcome. You should always cc complaints about antechamber
to Junmei (jwang.encysive.com), since I don't think Junmei reads the actual
lists.
Also, since (in principle) antechamber is being merged into gleap, so we may
eventually have *one* pdb-writing routine, and hence only one place to fix
problems like this.
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.
> Why does antechamber alter atom names ?
> When will there be an option to prevent name mangling ?
Examples? Where does antechamber alter atom names?
...dac
Received on Sun Apr 01 2007 - 06:07:32 PDT
