Latest revision |
Your text |
Line 1: |
Line 1: |
| '''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]] | | *[[Initial configuration]] |
| *[[Integrators for molecular dynamics]] | | *[[Verlet leap-frog algorithm]] |
| *[[Liouville-von Neumann molecular dynamics]]
| | *[[Velocity Verlet algorithm]] |
| *[[Mass-stat]]
| | *[[Time step]] |
| *[[Materials modelling and computer simulation codes]]
| | **[[RESPA]], a multiple time step method |
| *[[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]] | | *[[Thermostats]] |
| *[[Time step]] | | *[[Barostats]] |
| **[[RESPA]] a multiple time step method.
| |
| *[[Velocity Verlet algorithm]]
| |
| *[[Verlet leap-frog algorithm]]
| |
| *[[Virial pressure]] | | *[[Virial pressure]] |
| ==References==
| | *[[LINCS]] |
| <references/>
| | *[[RATTLE]] |
| | *[[SETTLE]] |
| | *[[SHAKE]] |
| | **[[M-SHAKE]] |
| | **[[P-SHAKE]] |
| | **[[RD-SHAKE]] |
| | **[[Q-SHAKE]] |
| | *[[WIGGLE]] |
| | *[[Rigid bodies]] |
| | *[[Event-driven molecular dynamics]] |
| | *[[Ab initio molecular dynamics]] |
| ==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://dx.doi.org/10.2277/0521825687 D. C. Rapaport "The Art of Molecular Dynamics Simulation", Cambridge University Press] |
| *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]] |