A fast recursive algorithm for molecular dynamics simulation

DOI10.1016/S0021-9991(83)71106-XzbMATH Open0777.65038OpenAlexW2064053868MaRDI QIDQ1802287FDOQ1802287

Yanyan Li

Publication date: 9 December 1993

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/s0021-9991(83)71106-x

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zbMATH Keywords

recursive algorithmmultibody systemsmolecular dynamics simulationsdynamical equations of motionmolecular systemsspatial operator method

Mathematics Subject Classification ID

Biochemistry, molecular biology (92C40) Nonlinear ordinary differential equations and systems (34A34) (n)-body problems (70F10) Numerical methods for initial value problems involving ordinary differential equations (65L05)

Cites Work

• Title not available (Why is that?)
• Unified formulation of dynamics for serial rigid multibody systems
• Derivation and testing of explicit equations of motion for polymers described by internal coordinates

Cited In (17)

• Increasing the Time Step and Efficiency of Molecular Dynamics Simulations: Optimal Solutions for Equilibrium Simulations or Structure Refinement of Large Biomolecules
• An improved algorithm for molecular dynamics simulation of rigid molecules
• Efficient Coarse-Grained Molecular Simulations in the Multibody Dynamics Scheme
• A multilevel-skin neighbor list algorithm for molecular dynamics simulation
• Extension of the divide-and-conquer algorithm for the efficient inverse dynamics analysis of multibody systems
• Title not available (Why is that?)
• Sampling of conformation space in torsion angle dynamics calculations
• Algorithmic challenges in computational molecular biophysics
• An improved hybrid global optimization method for protein tertiary structure prediction
• Minimal formulation of joint motion for biomechanisms
• Canonical ensemble simulation of biopolymers using a coarse-grained articulated generalized divide-and-conquer scheme
• An improved fast multipole method for electrostatic potential calculations in a class of coarse-grained molecular simulations
• A fast mollified impulse method for biomolecular atomistic simulations
• An optimized algorithm for molecular dynamics simulation of large-scale systems
• An efficient algorithm for equations of motion of molecular dynamical systems
• Optimization problem and efficient partitioning algorithm for transitions to finer-scale models in adaptive resolution simulation of articulated biopolymers
• Compensating mass matrix potential for constrained molecular dynamics

Uses Software

• CHARMM

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