BespokeFit interfaces with the TorsionDrive package to automatically perform 1D torsion scans around the targeted rotatable bond in each fragment molecule. Consistent with the methods used to parametrize the underlying FFs, TorsionDrive schedules a series of geometry optimizations via the geomeTRIC package , with the targeted dihedral angle constrained to values drawn from a regularly spaced grid (from -180 • to 180 • ). TorsionDrive makes use of wavefront propagation to re-seed neighboring grid points with new low energy structures, which helps to avoid hysteresis in scans where multiple rotatable bonds are present .