Rigid body optimization on a Polymorph trajectory

Author: Carlota Conesa

Description

Processes a Polymorph generated trajectory, removing current motion groups. New motion groups are assigned based on sets of atoms in the trajectory. The trajectory is optimized using the new motion groups as rigid bodies.

Sets of atoms defining the new motion groups must be specified before the script is run. This script will modify the original trajectory so it is recommended that a copy is made prior to running.

Modules: Materials Visualizer, Forcite

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