Hi there.

This script calculates close contacts between the atoms in two sets along a trajectory and stores the total number of close contacts and the length in a study table.

The sets have to exist already in the trajectory file (warning: In-cell display style for the lattice should be used and the sets should be created with this view). The script labels the atoms in the sets and this label can be used to identify the atoms afterwards.

Only the close contacts contained in the original cell are stored in the table.

It works with Materials Studio 4.4 and requires the Materials Studio Visualizer.

Hope you find it useful.
Regards,
Maria.