Molecular dynamics: Difference between revisions
Jump to navigation
Jump to search
Carl McBride (talk | contribs) m (→General reading: Added Haile book) |
Carl McBride (talk | contribs) m (Added an internal link to Flying ice cube) |
||
| Line 15: | Line 15: | ||
**[[WIGGLE]] | **[[WIGGLE]] | ||
*[[Event-driven molecular dynamics]] | *[[Event-driven molecular dynamics]] | ||
*[[Flying ice cube]] | |||
*[[GWTS algorithm]] | *[[GWTS algorithm]] | ||
*[[Initial configuration]] | *[[Initial configuration]] | ||
Revision as of 13:53, 20 July 2010
- 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)
- Rigid bodies
- Thermostats
- Time step
- RESPA a multiple time step method.
- Velocity Verlet algorithm
- Verlet leap-frog algorithm
- Virial pressure
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)