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]] | ||
| Line 32: | Line 33: | ||
*[[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. | ||
Revision as of 17:38, 9 June 2011
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
- Car-Parrinello technique
- Charge equilibration
- Constraints:
- Event-driven molecular dynamics
- Flying ice cube
- GWTS algorithm
- Initial configuration
- Integrators for molecular dynamics
- Liouville-von Neumann molecular dynamics
- Materials modelling and computer simulation codes
- Milestoning
- Multi-particle collision dynamics
- 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
General reading
- 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)