Modified potential energy functions for constrained molecular dynamics

DOI10.1023/A:1019198205349MaRDI QIDQ1281835zbMATH OpenOpenAlexFDO

Authors Sebastian Reich

Publication date 5 June 2000

Published in Numerical Algorithms (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1023/a:1019198205349

Mathematics Subject Classification ID

Molecular physics (81V55) Chemistry (92E99)

Recommendations

• Compensating mass matrix potential for constrained molecular dynamics
• A penalty function method for constrained molecular dynamics simulation
• A modified shake algorithm for maintaining rigid bonds in molecular dynamics simulations of large molecules
• WIGGLE: a new constrained molecular dynamics algorithm in Cartesian coordinates

Cited in

(8)

• Multiple time scales in classical and quantum-classical molecular dynamics
• Compensating mass matrix potential for constrained molecular dynamics
• Constrained molecular dynamics. II: An \(N\)-body approach to nuclear systems
• A geometric approach to constrained molecular dynamics and free energy
• scientific article; zbMATH DE number 2099359 (Why is no real title available?)
• A penalty function method for constrained molecular dynamics simulation
• On the formulation of high-frequency dissipative time-stepping algorithms for nonlinear dynamics. I: Low-order methods for two model problems and nonlinear elastodynamics
• The combination of transformed and constrained Gibbs energies

This page was built for publication: Modified potential energy functions for constrained molecular dynamics

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q1281835)