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Rapaport D.C. The Art of Molecular Dynamics Simulation

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Rapaport D.C. The Art of Molecular Dynamics Simulation
2nd Edition. – Cambridge University Press, UK, 2004. – 564 p. – ISBN: 0521825687
In this Second Edition an extensive series of detailed case studies introduces the reader to solutions to a variety of problems connected with the way molecular interactions and motions determine the properties of matter. The methods are widely used in studying phenomena involving everything from the simplest of liquids to highly complex molecules such as proteins. In addition to a significant amount of new material, this edition features completely rewritten software.
Basic molecular dynamics
Equilibrium properties of simple fluids
Dynamical properties of simple fluids
Alternative ensembles
Nonequilibrium dynamics
Rigid molecules
Flexible molecules
Geometrically constrained molecules
Internal coordinates
Many-body interactions
Long-range interactions
Step potentials
Time-dependent phenomena
Granular dynamics
Algorithms for supercomputers
More about software
The future
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