Compensating mass matrix potential for constrained molecular dynamics

DOI10.1006/JCPH.1997.5731MaRDI QIDQ1371985zbMATHOpenAlexFDO

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

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Cites work

• scientific article; zbMATH DE number 3783337 (Why is no real title available?)
• scientific article; zbMATH DE number 46777 (Why is no real title available?)
• scientific article; zbMATH DE number 65796 (Why is no real title available?)
• scientific article; zbMATH DE number 3284255 (Why is no real title available?)
• A fast recursive algorithm for molecular dynamics simulation
• Derivation and testing of explicit equations of motion for polymers described by internal coordinates

Cited in

(4)

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

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