This script performs a grid scan of the interaction between two surfaces, or layers, and enables you to search for the lowest energy interaction between two surfaces. The layer is defined as a set of atoms and the set is translated relative to the first surface. At each grid point, the position of the set of atoms is optimized.

It has been designed to work with structures generated using the Layer Builder as the sets of atoms are already defined as part of the layer building process. However, it could be used with any structure where you want to systematically move a set of atoms in the X and Y directions.

You can set the approximate grid spacing, the forcefield, and the maximum number of iterations in the optimization.

The surfaces, both optimized and non-optimized are stored in a study table with the optimized energy and the number of hydrogen bonds.

In the example structure provided, the first layer of atoms are fixed in position and only the layer you are moving are allowed to be optimized.

Note that this depends on the surface being the parallel to the XY Cartesian plane. If you have set you structure up differently, you may have to modify the script.

Minimum version: Materials Studio 4.2
Modules used: Materials Visualizer, Forcite

Best regards,

Stephen