Development of an empirical OH⋯O hydrogen bond potential for MM2 force field calculations

Abstract

A hydrogen-bond potential adjusted to the MM2 molecular mechanics force field is introduced. It is developed from MO calculations of 66 configurations of the water dimer. Some modifications that were made to the MM2 force field and the addition of an extra potential are discussed. The rms deviation of the energies is 0.60 kcal mol −1. The relative strengths of the well-known linear, cyclic and bifurcated forms of the dimer are satisfactorily reproduced.