[MMTK] MMTK PDB files and CNS

Konrad Hinsen hinsen@cnrs-orleans.fr
Mon, 3 Mar 2003 12:27:50 +0100


On Saturday 01 March 2003 22:32, Kyle Krull wrote:

> format.  Does anybody know if MMTK can write a file in CHARMM format or=
 if
> there's an easy way to convert between the formats with another program=
?

MMTK tries to read any reasonably PDB file, but always writes files that=20
conform to the official PDB specification.

> I've tried using Scientific's 'xplor' output format, but all that does =
is
> rename a few oxygen atoms - something that CNS already handles at this
> point.

You can easily add a name convertor for hydrogens. Look at=20
Scientific/IO/PDBExportFilters.py, the XPlor filter should be easy to=20
understand. If all you need for CNS is a translation of hydrogen names, y=
ou=20
should be able to get it done just by adding more entries to the xplor=20
translation table.

Konrad.
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