[MMTK] Resolution to KeyError: 'Species' problem

Konrad Hinsen hinsen at cnrs-orleans.fr
Wed Mar 12 07:13:56 UTC 2008

On 11.03.2008, at 17:08, Jay Billings wrote:

> It turns out that the molecule name "Species	*" comes from the DLPOLY
> gui. This problem is easily fixed by a.) editing the DLPOLY FIELD file
> and removing "Species	" or b.) editing the dlpoly_to_nc script to  
> split
> the molecule name. Obviously, option a is best.

I'd say the best solution would be to modify the DLPOLY GUI to make  
it generate only legal molecule names, for example by replacing  
spaces by underscores.

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: hinsen at cnrs-orleans.fr

More information about the mmtk mailing list