schrodinger.application.matsci.ct_tools module

Structure related utility functions and classes for MatSci workflows.

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.application.matsci.ct_tools.fix_vdw_radii(struct)

Set atomic radii to reasonable element values rather than by atom type

The biggest problem with atom type is that most metals have the generic atom type with a radius of 1.0

Parameters:

struct (Structure) – The structure to modify