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]]
*[[Blue-moon ensemble]]
*[[Car-Parrinello technique]]
*[[Car-Parrinello technique]]
*Constraints:
*[[Charge equilibration for molecular dynamics simulations | Charge equilibration]]
**[[LINCS]]
*[[Constant chemical potential molecular dynamics (CμMD)]]
**[[RATTLE]]
*[[Constraints (molecular dynamics) | Constraints]]
**[[SETTLE]]
**[[SHAKE]]
***[[M-SHAKE]]
***[[P-SHAKE]]
***[[Q-SHAKE]]
***[[RD-SHAKE]]
**[[WIGGLE]]
*[[Event-driven molecular dynamics]]
*[[Event-driven molecular dynamics]]
*[[Flying ice cube]]
*[[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]]
*[[Milestoning]]
*[[Milestoning]]
*[[Rigid bodies]]
*[[Multi-particle collision dynamics]]
*[[Multi-scale shock technique]]
*[[Non-equilibrium molecular dynamics]] (NEMD)
*[[Polarizable point dipoles]]
*[[Molecular dynamics of rigid bodies | Rigid bodies]]
*[[Thermostats]]
*[[Thermostats]]
*[[Time step]]
*[[Time step]]
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*[[Verlet leap-frog algorithm]]
*[[Verlet leap-frog algorithm]]
*[[Virial pressure]]
*[[Virial pressure]]
==References==
<references/>
==General reading==
==General reading==
*[http://dx.doi.org/10.2277/0521825687 D. C. Rapaport "The Art of Molecular Dynamics Simulation", Cambridge University Press]
*[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]]
[[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.

References[edit]

General reading[edit]