Sampling the isothermal-isobaric ensemble by Langevin dynamics

Abstract

We present a new method of conducting molecular dynamics simulation in isothermal-isobaric ensemble based on Langevin equations of motion. The stochastic coupling to all particle and cell degrees of freedoms is introduced in a correct way, in the sense that the stationary configurational distribution is proved to be in consistent with that of the isothermal-isobaric ensemble. In order to apply the proposed method in computer simulations, a second order symmetric numerical integration scheme is developed by Trotter's splitting of the single-step propagator. Moreover, a practical guide of choosing working parameters is suggested for user specified thermo- and baro-coupling time-scales. The method and software implementation are carefully validated by a numerical example.

References in corpus (5)

• Canonical sampling through velocity-rescaling
• Accurate sampling using Langevin dynamics
• Design of quasi-symplectic propagators for Langevin dynamics
• Constant pressure and temperature discrete-time Langevin molecular dynamics
• Adaptive Resolution Simulation in Equilibrium and Beyond

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• Effects of Structural Inhomogeneity on Equilibration Processes in Langevin Dynamics
• Multiple Staggered Mesh Ewald: Boosting the Accuracy of the Smooth Particle Mesh Ewald Method