[gmx-developers] correct usage of do_fit
Anton Feenstra (Thuis)
feenstra at few.vu.nl
Sun Mar 4 10:21:59 CET 2007
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.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | IBIVU/Bioinformatics - Vrije Universiteit Amsterdam |
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