Molecular dynamics: Difference between revisions
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*[[Beeman's algorithm]] | *[[Beeman's algorithm]] | ||
*[[Car-Parrinello technique]] | *[[Car-Parrinello technique]] | ||
*[[Charge equilibration for molecular dynamics simulations | Charge equilibration]] | |||
*Constraints: | *Constraints: | ||
**[[LINCS]] | **[[LINCS]] | ||
Revision as of 15:01, 27 April 2010
- Ab initio molecular dynamics
- Barostats
- Beeman's algorithm
- Car-Parrinello technique
- Charge equilibration
- Constraints:
- Event-driven molecular dynamics
- 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.
- 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)