Molecular dynamics by the Backward‐Euler method

DOI10.1002/cpa.3160420706zbMath0681.92003OpenAlexW1972146970MaRDI QIDQ4731043

Tamar Schlick, Charles S. Peskin

Publication date: 1989

Published in: Communications on Pure and Applied Mathematics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1002/cpa.3160420706

zbMATH Keywords

thermal equilibriumstiff differential equationsmolecular dynamicscoupled harmonic oscillatorsbackward-Euler schemecutoff frequencyLangevin- equation approachnew computational methodquantum- mechanical energy distribution

Mathematics Subject Classification ID

Biophysics (92C05) General mathematical topics and methods in quantum theory (81Q99) Computational methods for problems pertaining to biology (92-08) Numerical methods for ordinary differential equations (65L99)

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Ordinary differential equations of molecular dynamics ⋮ Cheap implicit symplectic integrators ⋮ Nonlinear resonance artifacts in molecular dynamics simulations ⋮ Optimization problem and efficient partitioning algorithm for transitions to finer-scale models in adaptive resolution simulation of articulated biopolymers ⋮ Global behaviors of a class of discrete SIRS epidemic models with nonlinear incidence rate ⋮ Simulating nanoscale functional motions of biomolecules

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