[MMTK] Resolution to KeyError: 'Species' problem

Jay Billings jayjaybillings at gmail.com
Tue Mar 11 16:08:03 UTC 2008


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.

All the best,


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