A fast recursive algorithm for molecular dynamics simulation

DOI10.1016/S0021-9991(83)71106-XzbMath0777.65038MaRDI QIDQ1802287

Yanyan Li

Publication date: 9 December 1993

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

zbMATH Keywords

multibody systems; molecular dynamics simulations; recursive algorithm; molecular systems; dynamical equations of motion; spatial operator method

Mathematics Subject Classification ID

34A34: Nonlinear ordinary differential equations and systems

92C40: Biochemistry, molecular biology

65L05: Numerical methods for initial value problems involving ordinary differential equations

70F10: (n)-body problems

Related Items

Increasing the Time Step and Efficiency of Molecular Dynamics Simulations: Optimal Solutions for Equilibrium Simulations or Structure Refinement of Large Biomolecules, Sampling of conformation space in torsion angle dynamics calculations, Minimal formulation of joint motion for biomechanisms, Algorithmic challenges in computational molecular biophysics, Compensating mass matrix potential for constrained molecular dynamics, An efficient algorithm for equations of motion of molecular dynamical systems, An improved hybrid global optimization method for protein tertiary structure prediction

Uses Software

• CHARMM

Cites Work

• Unnamed Item
• Derivation and testing of explicit equations of motion for polymers described by internal coordinates
• Unified formulation of dynamics for serial rigid multibody systems