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

nils.marechal at laposte.net nils.marechal at laposte.net
Thu Jun 5 18:22:18 UTC 2014


Thank you, your solution fixed my problem!

Nils

> Message du 26/05/14 09:35
> De : "Konrad Hinsen" 
> A : nils.marechal at laposte.net, mmtk at starship.python.net
> Copie à : 
> Objet : [MMTK] Problem defining a single methan molecule in the database
>

> 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.
> -- 
> ---------------------------------------------------------------------
> Konrad Hinsen
> Centre de Biophysique Moléculaire, CNRS Orléans
> Synchrotron Soleil - Division Expériences
> Saint Aubin - BP 48
> 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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