Hi,

This script removes motion groups from a Polymrph predictor generated trajectory.
Then, it assigns new motion groups for a rigid body geometry optimisation based on pre-defined sets. Finally, it runs rigid body geometry optimisations.

It requires a polymorph predictor generated trajectory file that contains sets for groups of atoms that will form each rigid body. The trajectory file name, force field and charge assignment method can be user defined by editing the corresponding parameters.

The script will modify the trajectory file. It is recommended to make a copy of the initial trajectory file before running it.

Best regards,
Carlota