The Wolfram Mathematica Demostrations Project team never got back to me when I emailed them my work. So I decided to just put it here. This shows the energy potential between two water molecules according to the TIP3P force field, commonly used for solvated MD sims.

Setting up the coordinate system took a bit of annoying math which you can check out here, along with the full code.

Here’s a nice little manipulate object generated from Mathematica showing the Energy as a function of a bunch of toggleable inputs: