Constant pressure molecular dynamics algorithms

1994/09/01 by Glenn Martyna, Douglas J. Tobias, Michael L. Klein · 1 voice · 32 citations
Biochemistry, Genetics and Molecular Biology · Earth and Planetary Sciences · Materials Science · #High-pressure geophysics and materials #Material Dynamics and Properties #Protein Structure and Dynamics

paper · doi:10.1063/1.467468

openalex publication_date 1994/09/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/03

Abstract

Modularly invariant equations of motion are derived that generate the isothermal–isobaric ensemble as their phase space averages. Isotropic volume fluctuations and fully flexible simulation cells as well as a hybrid scheme that naturally combines the two motions are considered. The resulting methods are tested on two problems, a particle in a one-dimensional periodic potential and a spherical model of C60 in the solid/fluid phase.

Citations

• Constant pressure molecular dynamics for molecular systems
• Reversible multiple time scale molecular dynamics
• Molecular dynamics simulations at constant pressure and/or temperature
• Canonical dynamics: Equilibrium phase-space distributions

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Discussions

• The "Nosè-Hoover barostat" is often known as the MTTK barostat, from the initials of the names of the authors of the paper that introduced it . The idea is to extend the NH formalism to also fix the p [stackexchange, 1 points]

Related

• Molecular dynamics simulations at constant pressure and/or temperature
• A molecular dynamics method for simulations in the canonical ensemble
• Explicit Symplectic Integrators of Molecular Dynamics Algorithms for Rigid-Body Molecules in the Canonical, Isothermal-Isobaric, and Related Ensembles
• Constant pressure molecular dynamics for molecular systems
• An Efficient Integrator Scheme for Sampling the (Quantum) Isobaric-Isothermal Ensemble in (Path Integral) Molecular Dynamics Simulations