000			02605cam a2200445 a 4500
999			_c3114
001			12418572
003			EC-UrYT
005			20200723180057.0
006			s||||gr|||| 00| 00
008			010523s2002 caua b 001 0 eng
010			_a 2001091477
020			_a9780122673511
040			_aEc-UrYT _cEc-UrYT _dEc-UrYT
041			_aeng
082	0	4	_a539.60113 _223
100	1		_aFrenkel, Daan, _d1948- _97375
245	1	0	_aUnderstanding molecular simulation : _bfrom algorithms to applications / _cDaan Frenkel, Berend Smit.
250			_aSecond edition
264	3	4	_aSan Diego, CA : _bAcademic Press, _c2002.
300			_axxii, 638 pages : _billustrations ; _c24 cm.
490			_aComputational science series _v1
500			_aIncludes index.
504			_aIncludes bibliographical references (p. [589]-617).
505	2		_aStatistical 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.
520	3		_aUnderstanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in.
650	2	4	_aIntermolecular forces _xComputer simulation _97377
650	2	4	_aFuerzas intermoleculares _xSimulación por computador _97378
650	2	4	_aMolecules _xMathematical models _95585
650	2	4	_aMoleculas _xModelos matemáticos _95586
700	1		_aSmit, Berend, _d1962- _97379 _eauthor
856	4	2	_3Publisher description _uhttp://www.loc.gov/catdir/description/els031/2001091477.html
942			_2ddc _cLIBRO