I need to calculate the electron density values for a list of spatial
locations (e.g. atom positions in a model) using an mtz-file that
already contains map coefficients. To write my own code may be easier
than I think (if one can manipulate mtz columns, isn't the only problem
left how to incorporate symmetry-related reflections?), but I would need
an alternative at least for troubleshooting purposes. So,
Does anyone know of a software tool that can calculate point electron
density for every atom in a structure?
If I would have to bring a dependency into this, the best choice for me
would be clipper libs.
Thanks in advance,
Ed.
--
"I'd jump in myself, if I weren't so good at whistling."
Julian, King of Lemurs
