[MMTK] Problem defining a single methan molecule in the database

Konrad Hinsen research at khinsen.fastmail.net
Mon May 26 07:35:35 UTC 2014


nils.marechal at laposte.net writes:

 > I try to load the molecular model using these command lines:
 > 
...
 > 
 > defineMolecule('methane','MTH')

That should be

   defineMolecule('MTH', 'methane')

The first argument is the three-letter PDB code, the second the name of the
molecule in the database. Your molecule definition should be stored as

   Molecules/methane

in the MMTK database.

 > molecule = load.createMolecules('MTH', 0)

That should be

  molecule = load.createMolecules(['MTH'])

The argument is a list of additional residue names that should be
treated as individual molecules.

Konrad.
-- 
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Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
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91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: research AT khinsen DOT fastmail DOT net
http://dirac.cnrs-orleans.fr/~hinsen/
ORCID: http://orcid.org/0000-0003-0330-9428
Twitter: @khinsen
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