This script performs a torsion analysis on a frame-by-frame basis. The distribution from each frame is then split into the contributions from Cis, Trans, Gauche Plus, Gauche Minus and Other.

A window is used to specify the variance around the angle. For example, with a window of 30 degrees, anything between -30 and plus 30 would be classified as Cis.

A study table is returned with the percentage of each contribution for each frame.

This script can be used to look for concerted changes within a torsion angles ie, whether the torsions moving from cis to trans with time.

Minimum version: Materials Studio 4.3
Modules used: Materials Visualizer, Forcite Trajectory Analysis

Best regards,

Stephen