Understanding Molecular Simulation: From Algorithms to
Applications
D. Frenkel, и B. Smit. Computational Science Series Academic Press, San Diego, Second издание, (2002)
Аннотация
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.
%0 Book
%1 dfrenkel96:mc
%A Frenkel, Daan
%A Smit, Berend
%B Computational Science Series
%C San Diego
%D 2002
%I Academic Press
%K Carlo Monte dynamics fortran mechanics molecular physics programming statistical
%T Understanding Molecular Simulation: From Algorithms to
Applications
%V 1
%X 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.
%Z Series editors: D. Frenkel, M. Klein, M. Parrinello and B. Smit. First edition published in 1996.
%7 Second
@book{dfrenkel96:mc,
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.},
added-at = {2013-03-21T02:24:53.000+0100},
address = {San Diego},
annote = {Series editors: D. Frenkel, M. Klein, M. Parrinello and B. Smit. First edition published in 1996.},
author = {Frenkel, Daan and Smit, Berend},
biburl = {https://www.bibsonomy.org/bibtex/27058bda2c1d06e4718bf4fe7a9e5b1d0/drmatusek},
edition = {Second},
interhash = {3e1272dc52ef1545e92ab3973adf0f18},
intrahash = {7058bda2c1d06e4718bf4fe7a9e5b1d0},
keywords = {Carlo Monte dynamics fortran mechanics molecular physics programming statistical},
publisher = {Academic Press},
series = {Computational Science Series},
timestamp = {2013-03-21T02:24:54.000+0100},
title = {Understanding Molecular Simulation: From Algorithms to
Applications},
volume = 1,
year = 2002
}