We applied two external potentials, in two independent sets of simulations: i) proper dihedrals of C-C-N-O atoms that controls the torsional rotation around the CN bond of the nitro group (atoms are highlighted in yellow on Fig. )), and ii) improper dihedrals of C-C-C-N (nitro group only, atoms are highlighted in yellow with a red outlines) that bends the nitro groups away from the plane of the ring, an 'out-of-plane' deformation. Both TATB deformations (which are studied one at a time) are applied simultaneously to all three nitro groups in all 250 molecules in a crystalline lattice with fully periodic boundaries. For both cases, the system is equilibrated for 20 ps at 300 K under the presence of the external potential to "pre-deform" the system prior heating and decomposition. We utilize multiple spring constants for each set angle of each respective deformation to assess to influence of both external potential parameters. Spring constant effects, which are minimal, are displayed in Section S3 of the SI.