Hi Everyone,

Is there a way to obtain a profile of the non-bond energy between two molecules as a function of internuclear distance without using coarse-grained structures? I've modified the PES.pl (provided as an example script in the Materials Studio installation folder) such that it would use Forcite as opposed to DMol3, and also commented out the loop varying the bond angle, since my only interest is energy as a function of distance.

For testing purposes, I'm trying to obtain a non-bonded energy profile between two bezene molecules, and I'm having trouble grouping the atoms. To avoid the use of coarse-graining, I've tried creating a centroid for each of the benzene molecules and fixing the distance between the two centroids to run the script. However, I run into a problem where the distance between the two centroids are not defined (the error message "The index value is invalid (function/property "Distances")" is displayed). Could anyone help me solve this problem or suggest ways to achieve my goal?

I've attached the modified version of the PES.pl script for reference. Thank you for reading this post.

Best,

Matthew