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]] | ||
*[[Barostats]] | |||
*[[Beeman's algorithm]] | |||
*[[Blue-moon ensemble]] | |||
*[[Car-Parrinello technique]] | |||
*[[Charge equilibration for molecular dynamics simulations | Charge equilibration]] | |||
*[[Constant chemical potential molecular dynamics (CμMD)]] | |||
*[[Constraints (molecular dynamics) | 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]] | |||
*[[Molecular dynamics of rigid bodies | Rigid bodies]] | |||
*[[Thermostats]] | |||
*[[Time step]] | |||
**[[RESPA]] a multiple time step method. | |||
*[[Velocity Verlet algorithm]] | |||
*[[Verlet leap-frog algorithm]] | |||
*[[Virial pressure]] | |||
==References== | |||
<references/> | |||
==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. | |||
*J. M. Haile "Molecular Dynamics Simulation: Elementary Methods", John Wiley & Sons, Inc. (1997) ISBN 978-0-471-18439-3 | |||
*[http://molsim.chem.uva.nl/frenkel_smit Daan Frenkel and Berend Smit "Understanding Molecular Simulation: From Algorithms to Applications", Second Edition (2002)] ISBN 0-12-267351-4 Chapter 4. | |||
*[http://dx.doi.org/10.2277/0521825687 D. C. Rapaport "The Art of Molecular Dynamics Simulation", 2nd Edition, Cambridge University Press (2004)] | |||
*[http://www.fz-juelich.de/nic-series/volume23/allen.pdf Michael P. Allen "Introduction to Molecular Dynamics Simulation", in ''Computational Soft Matter: From Synthetic Polymers to Proteins'', NIC Series '''Volume 23''' (2004)] | |||
[[category: Computer simulation techniques]] | |||
Latest revision as of 17:38, 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)