scientific article; zbMATH DE number 956623
From MaRDI portal
Publication:5687018
zbMath0860.92003MaRDI QIDQ5687018
Robert D. Skeel, Sebastian Reich, Benedict J. Leimkuhler
Publication date: 27 April 1997
Title: zbMATH Open Web Interface contents unavailable due to conflicting licenses.
surveydiscretizationproteinspolymerssymplectic integratormolecular dynamics simulationVerlet methodSHAKEmultiple time scalesnucleic acidssymplectic methodlong-time integrationmacromoleculeconstrained dynamicsleapfrog methodatomic trajectoriesmultiple-time-step methods
Chemistry (92E99) Biochemistry, molecular biology (92C40) Biophysics (92C05) Numerical integration (65D30)
Related Items
A space-time multilevel method for molecular dynamics simulations ⋮ Smoothed dynamics of highly oscillatory Hamiltonian systems ⋮ An integrated SPH-polyhedral DEM algorithm to investigate hydraulic stability of rock and concrete blocks: application to cubic armours in breakwaters ⋮ Nonlinear resonance artifacts in molecular dynamics simulations ⋮ Multiscale smoothed particle hydrodynamics based on a domain-decomposition strategy ⋮ Coupling of an SPH-based solver with a multiphysics library ⋮ On the estimation and correction of discretization error in molecular dynamics averages ⋮ Molecular dynamic simulations of gases using a split-Hamiltonian method ⋮ On the necessity of negative coefficients for operator splitting schemes of order higher than two ⋮ The Nosé-Poincaré method for constant temperature molecular dynamics ⋮ Geometric Integration of Measure-Preserving Flows for Sampling
