Molecular dynamics: Difference between revisions
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'''Molecular dynamics''' is a deterministic technique, proposed by [[Berni J. Alder |Alder]] and Wainwright in 1959 <ref>[http://dx.doi.org/10.1063/1.1730376 B. J. Alder and T. E. Wainwright "Studies in Molecular Dynamics. I. General Method", Journal of Chemical Physics '''31''' pp. 459-466 (1959)]</ref>, used to create trajectories for atoms and molecules. | |||
*[[Ab initio molecular dynamics]] | *[[Ab initio molecular dynamics]] | ||
*[[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]] | ||
*[[Constant chemical potential molecular dynamics (CμMD)]] | |||
*[[Constraints (molecular dynamics) | Constraints]] | |||
*[[Event-driven molecular dynamics]] | *[[Event-driven molecular dynamics]] | ||
*[[Flying ice cube]] | |||
*[[GWTS algorithm]] | *[[GWTS algorithm]] | ||
*[[Heat exchange algorithm]] | |||
*[[Initial configuration]] | *[[Initial configuration]] | ||
*[[Integrators for molecular dynamics]] | *[[Integrators for molecular dynamics]] | ||
*[[Liouville-von Neumann molecular dynamics]] | *[[Liouville-von Neumann molecular dynamics]] | ||
*[[Mass-stat]] | |||
*[[Materials modelling and computer simulation codes]] | *[[Materials modelling and computer simulation codes]] | ||
*[[Milestoning]] | *[[Milestoning]] | ||
*[[Multi-particle collision dynamics]] | *[[Multi-particle collision dynamics]] | ||
*[[Multi-scale shock technique]] | |||
*[[Non-equilibrium molecular dynamics]] (NEMD) | *[[Non-equilibrium molecular dynamics]] (NEMD) | ||
*[[Rigid bodies]] | *[[Polarizable point dipoles]] | ||
*[[Molecular dynamics of rigid bodies | Rigid bodies]] | |||
*[[Thermostats]] | *[[Thermostats]] | ||
*[[Time step]] | *[[Time step]] | ||
| Line 30: | Line 29: | ||
*[[Verlet leap-frog algorithm]] | *[[Verlet leap-frog algorithm]] | ||
*[[Virial pressure]] | *[[Virial pressure]] | ||
==References== | |||
<references/> | |||
==General reading== | ==General reading== | ||
*[http://www.oup.com/uk/catalogue/?ci=9780198556459 M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989)] Chapter 3. | *[http://www.oup.com/uk/catalogue/?ci=9780198556459 M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989)] Chapter 3. | ||
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)