1999/03/29 by A. Kolb, Alexander Kolb, B. Duenweg +1 · 74 citations
Biochemistry, Genetics and Molecular Biology · Decision Sciences · Mathematics · Physics and Astronomy · #Applied mathematics #Classical mechanics #Integrator #Mathematical analysis #Mathematics #Model Reduction and Neural Networks #Physics #Probabilistic and Robust Engineering Design #Protein Structure and Dynamics #Statistical physics #Symplectic geometry #Symplectic integrator #cond-mat.soft #cond-mat.stat-mech
paper · pdf · doi:10.1063/1.479208
published in The Journal of Chemical Physics 111(10), 4453-4459 (American Institute of Physics) · 16 pages, 2 figures, submitted to J. Chem. Phys
arxiv created 1999/03/29 · openalex publication_date 1999/09/08 · arxiv updated 2016/08/31 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
A recently proposed method for computer simulations in the isothermal–isobaric (NPT) ensemble, based on Langevin-type equations of motion for the particle coordinates and the “piston” degree of freedom, is rederived by straightforward application of the standard Kramers–Moyal formalism. An integration scheme is developed that reduces to a time-reversible symplectic integrator in the limit of vanishing friction. This algorithm is hence expected to be quite stable for small friction, allowing for a large time step. We discuss the optimal choice of parameters, and present some numerical test results.