Comparison of simple potential functions for simulating liquid water

  title={Comparison of simple potential functions for simulating liquid water},
  author={William L. Jorgensen and Jayaraman Chandrasekhar and Jeffry D. Madura and Roger Impey and Michael L. Klein},
  journal={Journal of Chemical Physics},
Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: Bernal–Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P. Comparisons are made with experimental thermodynamic and structural data including the recent neutron diffraction results of Thiessen and Narten. The computed densities and potential energies are in reasonable accord with experiment except for the… 

Simulating liquid water for determining its structural and transport properties.

A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions

The ability of simple potential functions to reproduce accurately the density of liquid water from −37 to 100 °C at 1 to 10 000 atm has been further explored. The result is the five-site TIP5P model,

Refinement of the Optimized Potentials for Liquid Simulations Force Field for Thermodynamics and Dynamics of Liquid Alkanes.

Torsion and Lennard-Jones parameters of the optimized potentials for liquid simulations (OPLS) all-atom force field have been refined for describing thermodynamics and dynamics of a wide range of

A modified TIP3P water potential for simulation with Ewald summation.

Several similar models are considered with the additional constraint of trying to match the performance of the optimized potentials for liquid simulation atom force field to that obtained when using the simulation conditions under which it was originally designed, but no model was entirely satisfactory in reproducing the relative difference in free energies of hydration between the model compounds, phenol and benzene.

Correction to "Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory".

MP2 provides a good description of hydrogen bonding in water clusters and includes long-range dispersion interactions without the need to introduce empirical elements in the description of the

Computer simulation of liquid tetramethylurea and its aqueous solution

Thermodynamic properties and correlation functions for the pure liquid 1,1,3,3-tetramethylurea (TMU) and its aqueous solution were obtained by Monte Carlo simulation in the isothermic and isobaric

Monte Carlo simulation of the liquid-vapor interface of water using an ab initio potential

Monte Carlo calculations have been carried out to study the interfacial properties of liquid water, using the Matsuoka–Clementi–Yoshimine (MCY) potential for the water–water interaction. The surface

Molecular dynamics simulations of liquid water using various long-range electrostatics techniques

Water is one of the most extensively studied molecules, owing to its crucial role in biological processes. The water molecule is both highly polar and highly polarizable. Properties of water computed



Revised TIPS for simulations of liquid water and aqueous solutions

An intermolecular potential function for the water dimer (TIPS2) has been developed and used in Monte Carlo simulations of liquid water in the NPT ensemble at 1 atm and −30, 25, and 75 °C. A simple

Further quasicomponent distribution function analysis of liquid water. Temperature dependence of the results

Metropolis Monte Carlo computer simulation results are presented for liquid water as represented by the MCY and ST2 potentials to study the temperature dependence of the calculated internal energy,

A Monte Carlo study of structural and thermodynamic properties of water: dependence on the system size and on the boundary conditions

The structural and thermodynamic properties of water are studied using the force bias Monte Carlo simulation. In particular for ST2 water, the effect of system size is examined with 27, 125 and 216

Convergence characteristics of Monte Carlo–Metropolis computer simulations on liquid water

Very long (∼5000 K) Monte Carlo computer simulations are reported for liquid water described in terms of the analytical potential functions of Matsuoka, Clementi, and Yoshimine and Rahman and

Study of the structure of molecular complexes. XIII. Monte Carlo simulation of liquid water with a configuration interaction pair potential

A water–water interaction potential obtained from configuration interaction calculations has been used to simulate liquid water, at 25 °C, by a Monte Carlo technique. The resulting radial

Improved simulation of liquid water by molecular dynamics

Molecular dynamics calculations on a classical model for liquid water have been carried out at mass density 1 g/cm3 and at four temperatures. The effective pair potential employed is based on a

NpT-ensemble Monte Carlo calculations for binary liquid mixtures

A Monte Carlo method for the calculation of thermodynamic properties in the isothermal-isobaric ensemble is described. Application is made to the calculation of excess thermodynamic properties

Neutron diffraction study of light and heavy water mixtures at 25 °C

Neutron diffraction data of very high statistical accuracy for four mixtures of light and heavy water containing 0.01%, 35.79%, 67.89%, and 99.75% deuterium are presented. The dynamic corrections

Revised central force potentials for water

Computer simulation by the molecular dynamics technique has been used to investigate a modification of the previously introduced ’’central force model’’ for liquid water. The simulation involved 216