Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes¶
Why this mattered¶
TBD
Abstract¶
(no abstract available)
Related¶
- enables → All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins — Constraint-based molecular dynamics for alkanes supplied simulation techniques later needed for all-atom protein force-field dynamics.
- enables → A smooth particle mesh Ewald method — Constraint-based molecular dynamics integration made long atomistic simulations practical, creating the simulation setting where smooth particle mesh Ewald accelerates electrostatics.
- enables → Unified Approach for Molecular Dynamics and Density-Functional Theory — Constraint molecular dynamics methods provided the atomistic simulation foundation that Car-Parrinello extended by coupling molecular dynamics to electronic structure.
- enables → Projector augmented-wave method — The 1977 constraint-integration algorithm enabled stable constrained molecular dynamics, a simulation technique later combined with PAW electronic-structure forces.
- cite ← All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins — The all-atom protein potential relies on SHAKE-style constrained molecular dynamics introduced for Cartesian equations of motion.
- cite ← A smooth particle mesh Ewald method — Smooth particle mesh Ewald cites SHAKE-style constrained molecular dynamics because long-range electrostatics are integrated into simulations with constrained bond geometries.
- cite ← Unified Approach for Molecular Dynamics and Density-Functional Theory — Car-Parrinello molecular dynamics cites SHAKE-style constrained molecular dynamics as prior methodology for integrating atomic equations of motion.
- cite ← Projector augmented-wave method — Blochl cites SHAKE-style constrained molecular dynamics as part of the molecular-simulation toolkit relevant to first-principles dynamics using PAW forces.