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ReliaSolve / cctbx_project

Computational Crystallography Toolbox
https://cctbx.github.io
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Use ionic radius rather than VDW radius for metallic atoms #101

Closed russell-taylor closed 3 years ago

russell-taylor commented 3 years ago

The Richardson lab has determined that we always want to use the ionic radius for ions for interactions, rather than the larger VDW radius.

We need to look this up in CCTBX rather than the VDW radius for all metallic atoms so that our ionic bonding calculations will work correctly for Histidine placements.

russell-taylor commented 3 years ago

Nigel will make these available and I can check them against the Probe values.

russell-taylor commented 3 years ago

These have been added and are now checked against the Probe values in the comparison program.