Compensating mass matrix potential for constrained molecular dynamics

DOI10.1006/JCPH.1997.5731zbMATH Open0887.65120OpenAlexW1964456873MaRDI QIDQ1371985FDOQ1371985

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

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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) Molecular physics (81V55) Applications to the sciences (65Z05)

Cites Work

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• A fast recursive algorithm for molecular dynamics simulation
• Derivation and testing of explicit equations of motion for polymers described by internal coordinates
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Cited In (4)

• A generalized non-iterative matrix method for constraint molecular dynamics simulations
• Sampling of conformation space in torsion angle dynamics calculations
• An analytical workbench for system level multibody dynamics
• Mass matrix formulation of the FLIP particle-in-cell method

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