Thermodynamically Motivated Criterion of Hydrogen Bonds in Water Simulations

Abstract

A computer simulation study of a system containing 33666 SPC/E water molecules at the atmospheric pressure and room temperature is carried out. A thermodynamically motivated geometric criterion of the hydrogen bond is developed based on statistical regularities of joint distributions of oxygen-oxygen, oxygen-hydrogen distances, and the interaction energies of molecular pairs corresponding to these distances. Using this criterion makes it possible to substantially increase the selectivity of the algorithms for identifying hydrogen bonds during computer simulation.