2-D constraint torsion profiles for hp2, hp7 and hp8 were generated using the geomeTRIC package. geomeTRIC does not currently support ANI-2x, but it is possible to modify the OpenMM engine to generate an ANI-2x system object and perform the torsion scan. In the Results & Discussion section, we reference the torsion scan generated for hp7 in Schoeller et al. : note that the χ 1 torsion angle in this work is shifted by 180 degrees compared to the torsion scan shown there. Further details, input scripts, and output data can be found at .