Canonical sampling through velocity rescaling.

The authors present a new molecular dynamics algorithm for sampling the canonical distribution. In this approach the velocities of all the particles are rescaled by a properly chosen random factor. The algorithm is formally justified and it is shown that, in spite of its stochastic nature, a quantity can still be defined that remains constant during the evolution. In numerical applications this quantity can be used to measure the accuracy of the sampling. The authors illustrate the properties of this new method on Lennard-Jones and TIP4P water models in the solid and liquid phases. Its performance is excellent and largely independent of the thermostat parameter also with regard to the dynamic properties.

[1]  K. Kremer,et al.  Dissipative particle dynamics: a useful thermostat for equilibrium and nonequilibrium molecular dynamics simulations. , 2003, Physical review. E, Statistical, nonlinear, and soft matter physics.

[2]  Berend Smit,et al.  Accelerating Monte Carlo Sampling , 2002 .

[3]  Berend Smit,et al.  Understanding Molecular Simulation , 2001 .

[4]  Y. Sugita,et al.  Replica-exchange molecular dynamics method for protein folding , 1999 .

[5]  V. Manousiouthakis,et al.  Strict detailed balance is unnecessary in Monte Carlo simulation , 1998, cond-mat/9809240.

[6]  H. Berendsen,et al.  A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field , 1998 .

[7]  W H Wong,et al.  Dynamic weighting in Monte Carlo and optimization. , 1997, Proceedings of the National Academy of Sciences of the United States of America.

[8]  W Smith,et al.  DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package. , 1996, Journal of molecular graphics.

[9]  T. Darden,et al.  Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems , 1993 .

[10]  M. Klein,et al.  Nosé-Hoover chains : the canonical ensemble via continuous dynamics , 1992 .

[11]  William H. Press,et al.  Book-Review - Numerical Recipes in Pascal - the Art of Scientific Computing , 1989 .

[12]  J. Banavar,et al.  Computer Simulation of Liquids , 1988 .

[13]  A. Kennedy,et al.  Hybrid Monte Carlo , 1988 .

[14]  Hoover,et al.  Canonical dynamics: Equilibrium phase-space distributions. , 1985, Physical review. A, General physics.

[15]  H. Berendsen,et al.  Molecular dynamics with coupling to an external bath , 1984 .

[16]  Denis J. Evans,et al.  Non-Newtonian molecular dynamics , 1984 .

[17]  S. Nosé.  A unified formulation of the constant temperature molecular dynamics methods , 1984 .

[18]  H. Risken.  Fokker-Planck Equation , 1984 .

[19]  D. Heyes,et al.  MOLECULAR DYNAMICS AT CONSTANT PRESSURE AND TEMPERATURE , 1983 .

[20]  W. L. Jorgensen,et al.  Comparison of simple potential functions for simulating liquid water , 1983 .

[21]  C. Gardiner.  Handbook of Stochastic Methods , 1983 .

[22]  W. C. Swope,et al.  A computer simulation method for the calculation of equilibrium constants for the formation of physi , 1981 .

[23]  H. C. Andersen.  Molecular dynamics simulations at constant pressure and/or temperature , 1980 .

[24]  T. Schneider,et al.  Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions , 1978 .