Operator-splitting integrators for constant-temperature molecular dynamics

The Gaussian thermostatting technique has been widely used in constant-temperature molecular dynamics. In this paper we develop operator-splitting integrators for the Gaussian thermostated equations of motion. The new integrators are explicit, very simple to program, and require minimum computer memory. In particular, they can preserve the constancy of the system’s kinetic energy. Numerical experiments show that the present integrators are much more efficient than conventional integrators such as the Runge-Kutta methods. Extension of the integrators to multiple timescale MD simulations is also discussed.

[1]  Masakatsu Watanabe,et al.  Dynamics of molecules with internal degrees of freedom by multiple time-step methods , 1993 .

[2]  J. Haile,et al.  Extensions of the molecular dynamics simulation method. II. Isothermal systems , 1983 .

[3]  Juan J. de Pablo,et al.  Transport properties of polymer melts from nonequilibrium molecular dynamics , 1995 .

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

[5]  Mark E. Tuckerman,et al.  Reversible multiple time scale molecular dynamics , 1992 .

[6]  William G. Hoover,et al.  Nonequilibrium molecular dynamics via Gauss's principle of least constraint , 1983 .

[7]  Michele Parrinello,et al.  Integrating the Car–Parrinello equations. I. Basic integration techniques , 1994 .

[8]  Stephen K. Gray,et al.  Symplectic integrators for large scale molecular dynamics simulations: A comparison of several explicit methods , 1994 .

[9]  D. J. Tildesley,et al.  Equation of state for the Lennard-Jones fluid , 1979 .

[10]  Gary P. Morriss,et al.  The isothermal/isobaric molecular dynamics ensemble , 1983 .

[11]  W. G. Hoover.  Computational Statistical Mechanics , 1991 .

[12]  M. Suzuki,et al.  Decomposition formulas of exponential operators and Lie exponentials with some applications to quantum mechanics and statistical physics , 1985 .

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

[14]  J. M. Sanz-Serna,et al.  Numerical Hamiltonian Problems , 1994 .

[15]  Robert I. McLachlan,et al.  On the Numerical Integration of Ordinary Differential Equations by Symmetric Composition Methods , 1995, SIAM J. Sci. Comput..