Hi there,

Please find attached a script and example structure for probing a surface using a probe molecule.

This script takes a centroid defining a probe molecule positioned on the surface of a structure and translates it systematically across the surface, calculating the energy at each grid point. This is repeated for a number of layers above the surface. The energies are written in a study table and a grd file is generated with the energies. The grd file is inserted into the structure to create a potential energy field and the results are returned.

Once the calculation is complete, the field data can be visualised by either adding a slice or generating an isosurface and mapping the field data onto the isosurface.

A limitation in using this script is the requirement for the field to be written in the GRD file format. This has restrictions in that the grid spacing is the same in all directions. This can lead to the distorted fields if a large grid spacing is used.

Any feedback on this script is appreciated.

Cheers

Stephen