Understanding Molecular Simulation: From Algorithms to
Applications
Computational Science Series Academic Press, San Diego, Second edition, (2002)Abstract
An advanced text on the physics and computation of
atomistic simulations. Chapter titles are:
introduction; statistical mechanics; Monte Carlo
simulations; molecular dynamics simulations; Monte
Carlo simulations in various ensembles; molecular
dynamics in various ensembles; free energy
calculations; the Gibbs ensemble; other methods to
study coexistence; free energies of solids; free
energy of chain molecules; long-range interactions;
biased Monte Carlo schemes; accelerating Monte Carlo
sampling; tackling time-scale problems; rare events;
dissipative particle dynamics. Appendices are
entitled: (the) Lagrangian and Hamiltonian;
non-Hamiltonian dynamics; linear response theory;
statistical errors; integration schemes; saving CPU
time; reference states; statistical mechanics of the
Gibbs ``ensemble''; overlapping distribution for
polymers; some general purpose algorithms; small
research projects; hints for programming.