On 4/13/22 11:00 PM, Karolina Mitusińska (Markowska) wrote:
I would like to compare my predicted model with a crystal structure. I
know how to calculate RMSD between these two models, but I would also
like to have more detailed information on the RMSD between corresponding
atoms, for example C-alphas.
Perhaps I am misunderstanding what you want to do here, but the RMSD
between a single pair of atoms is just the Cartesian distance. So you
can call superpose() to first fit the two models:
If you mean you want the RMSD over *all* C-alphas or some other subset,
first do superpose() to fit the models, then select that subset of atoms
and do superpose() again with fit=False. This won't change the
superposition but will report the RMSD of the subset.