Molecular dynamics: Difference between revisions
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*[[Barostats]] | *[[Barostats]] | ||
*[[Beeman's algorithm]] | *[[Beeman's algorithm]] | ||
*[[Blue-moon ensemble]] | |||
*[[Car-Parrinello technique]] | *[[Car-Parrinello technique]] | ||
*[[Charge equilibration for molecular dynamics simulations | Charge equilibration]] | *[[Charge equilibration for molecular dynamics simulations | Charge equilibration]] | ||
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*[[Flying ice cube]] | *[[Flying ice cube]] | ||
*[[GWTS algorithm]] | *[[GWTS algorithm]] | ||
*[[Heat exchange algorithm]] | |||
*[[Initial configuration]] | *[[Initial configuration]] | ||
*[[Integrators for molecular dynamics]] | *[[Integrators for molecular dynamics]] | ||
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*[[Milestoning]] | *[[Milestoning]] | ||
*[[Multi-particle collision dynamics]] | *[[Multi-particle collision dynamics]] | ||
*[[Multi-scale shock technique]] | |||
*[[Non-equilibrium molecular dynamics]] (NEMD) | *[[Non-equilibrium molecular dynamics]] (NEMD) | ||
*[[Polarizable point dipoles]] | *[[Polarizable point dipoles]] | ||
Latest revision as of 18:38, 13 March 2017
Molecular dynamics is a deterministic technique, proposed by Alder and Wainwright in 1959 [1], used to create trajectories for atoms and molecules.
- Ab initio molecular dynamics
- Barostats
- Beeman's algorithm
- Blue-moon ensemble
- Car-Parrinello technique
- Charge equilibration
- Constant chemical potential molecular dynamics (CμMD)
- Constraints
- Event-driven molecular dynamics
- Flying ice cube
- GWTS algorithm
- Heat exchange algorithm
- Initial configuration
- Integrators for molecular dynamics
- Liouville-von Neumann molecular dynamics
- Mass-stat
- Materials modelling and computer simulation codes
- Milestoning
- Multi-particle collision dynamics
- Multi-scale shock technique
- Non-equilibrium molecular dynamics (NEMD)
- Polarizable point dipoles
- Rigid bodies
- Thermostats
- Time step
- RESPA a multiple time step method.
- Velocity Verlet algorithm
- Verlet leap-frog algorithm
- Virial pressure
References[edit]
General reading[edit]
- M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989) Chapter 3.
- J. M. Haile "Molecular Dynamics Simulation: Elementary Methods", John Wiley & Sons, Inc. (1997) ISBN 978-0-471-18439-3
- Daan Frenkel and Berend Smit "Understanding Molecular Simulation: From Algorithms to Applications", Second Edition (2002) ISBN 0-12-267351-4 Chapter 4.
- D. C. Rapaport "The Art of Molecular Dynamics Simulation", 2nd Edition, Cambridge University Press (2004)
- Michael P. Allen "Introduction to Molecular Dynamics Simulation", in Computational Soft Matter: From Synthetic Polymers to Proteins, NIC Series Volume 23 (2004)