# Comparison of simple potential functions for simulating liquid water

@article{Jorgensen1983ComparisonOS, 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}, year={1983}, volume={79}, pages={926-935} }

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…

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## References

SHOWING 1-10 OF 23 REFERENCES

### Revised TIPS for simulations of liquid water and aqueous solutions

- Materials Science
- 1982

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

- Physics
- 1982

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

- Physics
- 1980

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

- Physics
- 1979

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

- Physics
- 1976

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

- Physics, Chemistry
- 1974

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

- Chemistry
- 1972

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

- Physics
- 1982

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

- Physics
- 1978

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…