1. Systematic assessment of the importance of force field terms
Adaptive Force Matching
Systematic assessment of the importance of force field terms
MP2f_hb
TTM2
Simple point charge force field with a short-range repulsive hydrogen-bond term developed following AFM is giving better forces when compared with the highly sophisticated TTM2 potential
Simple point charge models over-estimate electrostatic interactions at short separation leading to an underestimation of the overall repulsion.
“Improving the point-charge description of hydrogen bonds by adaptive force matching”, Omololu Akin-Ojo and Feng Wang., J. Phys. Chem. B., 113, 1237 (2009).