PURPOSE: The attached script calculates the number of molecules in the layer. The molecule is counted in only if the distance between the molecular center and any atom of the targeted molecule is less than the cutoff distance

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: Script requires a trajectory file to be in the same folder. 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 a trajectory file obtained from Forcite dynamics.

EXPECTED RESULTS:The script generates a study table with 2 columns. Time is given in ps.

Message was edited by: Alexander Goldberg. Stephen Todd helped to correct the bug. Now the PBC is taken into account. This is version 2 of the script.