[MMTK] [Fwd: nMoldyn Error in Tkinter callback]

Jay Billings jayjaybillings at gmail.com
Wed Mar 5 13:28:11 UTC 2008

Before the error message appeared, I loaded a trajectory file converted 
from dlpoly HISTORY and FIELD files. I clicked "Atom Selection" to 
select the atoms of interest and then I clicked "Group Selection." After 
this, I tried to calculate the angular trajectories and other angular 

I am not sure where the KeyError comes from either. What do you mean by 
the definition of my system? Do you mean the python install?

Thanks so much!


Konrad Hinsen wrote:
> On 04.03.2008, at 18:05, Jay Billings wrote:
>> Has anyone seen this error in nMoldyn before? It pops up when trying 
>> to calculate any functions that require group selection.
> Could you give some more details about what you did before getting 
> this error message? What surprises me is the missing key:
>>  File "/usr/bin/xMoldyn", line 1662, in getGroupSelection
>>    item = master[0] + ' ' + self.menuProtein\
>> KeyError: 'Species'
> I checked the source code of nMOLDYN and MMTK for the word "Species" 
> but didn't find it, so I wonder where it comes from. Could it come 
> from the definition of your system?
> 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: hinsen at cnrs-orleans.fr
> ---------------------------------------------------------------------

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