Potential energy functions for atomic-level simulations of water and organic and biomolecular systems

Abstract

An overview is provided on the development and status of potential energy functions that are used in atomic-level statistical mechanics and molecular dynamics simulations of water and of organic and biomolecular systems. Some topics that are considered are the form of force fields, their parameterization and performance, simulations of organic liquids, computation of free energies of hydration, universal extension for organic molecules, and choice of atomic charges. The discussion of water models covers some history, performance issues, and special topics such as nuclear quantum effects.

Fig. 1.

Computed (OPLS-AA) and experimental results for liquid densities (Top), heats of vaporization (Middle), and free energies of hydration (Bottom) at 25°C and 1 atm.

Scheme 1.

Fig. 2.

Computed and experimental results for the density (g·cm^–3) of liquid water vs. temperature at a pressure of 1 atm.

Fig. 3.

Computed and experimental (74) oxygen–oxygen rdfs for liquid water at 25°C and 1 atm.