[gmx-developers] correct usage of do_fit

[Anton Feenstra (Thuis)]

Erik Lindahl wrote:
> Hi Martin,
> 
> This means it was not possible to diagonalize the matrix - the iteration 
> limit is set very high, so there is no realistic scenario I can think of 
> where it needs to be higher.
> 
> I would try writing out the (two) coordinate sets you are trying to fit, 
> look at them in PyMOL (just to make sure there are no horrible 
> artifacts), and then try to fit them e.g. with vanilla trjconv or g_rms.

The only case where I saw this error, I had a linear molecule, i.e. all 
atoms were in one line.


-- 
Groetjes,

Anton
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|  _   _  ___,| K. Anton Feenstra                                     |
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