PURPOSE: The attached script reads the Forcite trajectory and creates a study table. The study table contains a length, angle and torsion dependence on time. The study table also includes distances and angles dependences from the the distset and angleset sets created as an example. The sets have to be created before running the script.

INSTALLATION: Save the attached zip file to a local directory or location accessible from the Files Explorer and unzip it. Open Materials Studio new project and import the entire folder into the visualizer. Please, note that study table is not required to run the script. It is generated as a result when script runs to completion.

USAGE: This script can be run in a debug mode or on the server.  To launch the script use Run command from the Scripting toolbar.

DISCLAIMER: This custom script is compatible with Materials Studio 5.5. It is provided "as is" and is NOT supported by Accelrys nor is it warranted for any purpose whatsoever. The user assumes responsibility for any malfunctions or bugs.

REQUIREMENTS: The script requires to specify the name of the trajectory file for analysis, the name of the study table to be generated, the name of the bond, angle and torsion for analysis and a set of distances and a set of angles. The names of the bond, angle and torsion have to be changed in the Properties Explorer before running the script.

EXPECTED RESULTS: The script generates a study table with 10 columns. The number of columns might be increased depending on the number distances specified in the distset and angles in the angleset. Time is given in ps. Columns contain distances, angles and torsion data. The distances are in A and angles as well torsions are in degrees. Columns 2-4 correspond to tagged distance, angle and torsion. The rest columns include distances and angles from the sets.