A molecular dynamics method for simulations in the canonical ensemble
- 10 June 1984
- journal article
- research article
- Published by Taylor & Francis Ltd in Molecular Physics
- Vol. 52 (2), 255-268
- https://doi.org/10.1080/00268978400101201
Abstract
A molecular dynamics simulation method which can generate configurations belonging to the canonical (T, V, N) ensemble or the constant temperature constant pressure (T, P, N) ensemble, is proposed. The physical system of interest consists of N particles (f degrees of freedom), to which an external, macroscopic variable and its conjugate momentum are added. This device allows the total energy of the physical system to fluctuate. The equilibrium distribution of the energy coincides with the canonical distribution both in momentum and in coordinate space. The method is tested for an atomic fluid (Ar) and works well.This publication has 17 references indexed in Scilit:
- Constant pressure molecular dynamics for molecular systemsMolecular Physics, 1983
- Isothermal-isobaric molecular dynamicsChemical Physics, 1983
- Structural Transformations in Solid Nitrogen at High PressurePhysical Review Letters, 1983
- Structural Transitions in Superionic ConductorsPhysical Review Letters, 1983
- Computer-Simulation Dynamics of an Unstable Two-Dimensional Fluid: Time-Dependent Morphology and ScalingPhysical Review Letters, 1982
- High-Strain-Rate Plastic Flow Studied via Nonequilibrium Molecular DynamicsPhysical Review Letters, 1982
- Crystal Structure and Pair Potentials: A Molecular-Dynamics StudyPhysical Review Letters, 1980
- On the calculation of specific heats, thermal pressure coefficients and compressibilities in molecular dynamics simulationsMolecular Physics, 1977
- Isothermal molecular dynamics calculations for liquid saltsChemical Physics Letters, 1971
- Ensemble Dependence of Fluctuations with Application to Machine ComputationsPhysical Review B, 1967