[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.
--
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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
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