Driving Torsion Scans with Wavefront Propagation
The quantum mechanical potential energy of a molecule along torsion (dihedral angle) degrees of freedom is a crucial factor in the conformational flexibility of molecules, and plays a major role in the development of force fields for molecular simulation. In a recent publication in the Journal of Chemical Physics, the Wang research group describes an improved workflow for computing these potential energy surfaces using a recursive wavefront propagation algorithm. The new algorithm improves on existing approaches because it is less likely to get stuck in high-energy local minima and can naturally incorporate multiple initial structures, and has already been incorporated into open source workflows for small molecule force field development.
More information available at: https://aip.scitation.org/doi/10.1063/5.0009232