Compensating mass matrix potential for constrained molecular dynamics

DOI10.1006/JCPH.1997.5731zbMath0887.65120OpenAlexW1964456873MaRDI QIDQ1371985

Abhinandan Jain

Publication date: 25 May 1998

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

Full work available at URL: https://semanticscholar.org/paper/6123be110d22f7594e3e618df6b79d8e8ecc27b0

zbMATH Keywords

molecular dynamicscomputational algorithmscompensating metric tensor potentialtopology molecular models

Mathematics Subject Classification ID

Monte Carlo methods (65C05) PDEs in connection with quantum mechanics (35Q40) Applications to the sciences (65Z05) Molecular physics (81V55)

Related Items (2)

Sampling of conformation space in torsion angle dynamics calculations ⋮ An analytical workbench for system level multibody dynamics

Cites Work

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• Derivation and testing of explicit equations of motion for polymers described by internal coordinates
• A fast recursive algorithm for molecular dynamics simulation

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