Hi there,

This script performs torsion analysis of all the backbone atoms in a polymer. It takes a trajectory as input and, for each polymer in a cell, it finds all the backbone atoms and defines torsions between each one. If you have branched polymers, it will equally find all the torsions in the branches.

For each polymer, a set is created and analysis is performed. A final analysis is performed for all the torsion angles in all the polymers.

You can define whether to leave the torsions on the system or delete them when the calculation finishes.

The script uses the IsBackbone property of the atom hence the polymers must be constructed using the Polymer Builder in Materials Studio.

This script will work with Materials Studio 4.1 and requires the Materials Visualizer and Forcite Trajectory Analysis tools.

Note. This script will not work with dendrimers as no backbone atoms are defined in dendrimers.

Best regards,

Stephen