To prepare for MolDarting between the different stable rotameric states for this dipeptide, we initially ran a 100 ns simulation to identify the dihedral minima of the system. From this simulation, we found three stable valine rotamers, with dihedral maxima at approximately -170, -65, and 53 degrees. These dihedrals were calculated by measuring the dihedral angle between the CA, CB and CG1 atoms of valine on the alanine-valine dipeptide atom using MDTraj 1.9.3. From the three maxima, regions were chosen so that the region size encompassed 95% of the probability density associated with that dihedral maximum, estimated from a kernel density approximation with a 0.2 bandwidth and a Gaussian kernel.