Theory
This part of the PumMa website describes some essentials on the theory behind molecular dynamics simulations. First the potentials that make up the force field in PumMa are discussed, followed by a short introduction to the different ensembles that can be used in PumMa and their incorporation into the molecular dynamics code.
Contents
Credits and further information
Many of the theory that is discussed on this part of the PumMa website is comprised from the books listed below. Therefore, for a more thorough introduction into the theory behind molecular dynamics we like to point out the books of Frenkel and Smit, Allen and Tildesley and Leach. A good introduction on statistical physics can be found in the book by Chandler. The more experienced reader we refer to the book of McQuarrie.
- D. Frenkel and B. Smit, Understanding Molecular Simulation - From Algorithms to Applications, Academic Press, San Diego, USA (1996).
- M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids, 1st edition, Oxford University Press, Oxford, England (1987).
- A. R. Leach, Molecular Modelling - Principles and Applications, 2nd edition, Prentice Hall, Harlow, England (2001).
- D. Chandler, Introduction to Modern Statistical Mechanics, Oxford University Press, New York, USA (1987).
- D. A. McQuarrie, Statistical Mechanics, Harper Collins Publishers, New York, USA (1976).