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Understanding molecular simulation : from algorithms to applications /

Main Author: Frenkel, Daan, 1948- (Author)
Other Authors: Smit, Berend,
Format: Book
Language:English
Edition:2nd ed.
Series:Computational science series ; 1
Subjects:
Intermolecular forces > Computer simulation.
Molecules > Mathematical models.
Intermolecular forces > Computer simulation. Molecules > Mathematical models.
Forces intermoléculaires > Simulation par ordinateur.
Molécules > Modèles mathématiques.
SCIENCE > Physics > Atomic & Molecular.
Simulatiemodellen.
Monte Carlo-methode.
Statistische mechanica.
Moleculaire dynamica.
Vrije energie.
Fase-evenwichten.
Forças intermoleculares (simulação computacional)
Molécula (modelos matemáticos)
Online Access:http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=203101
Table of Contents:
  • 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.

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