A practical introduction to the simulation of molecular systems /

Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calcu...

Descripción completa

Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Field, Martin (Martin J.)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Cambridge : Cambridge University Press, 2007.
Edición:2nd ed.
Temas:
Molecules > Models > Computer simulation.
Molécules > Modèles > Simulation par ordinateur.
SCIENCE > Chemistry > Computational & Molecular Modeling.
Molecules > Models > Computer simulation
Computersimulation
Molekülsystem
Molécules > Modèles.
Modèles chimiques > Simulation par ordinateur.
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Chemical models and representations
  • Coordinates and coordinate manipulations
  • Quantum chemical models
  • Molecular mechanics
  • Hybrid potentials
  • Finding stationary points and reactions paths on potential energy surfaces
  • Normal mode analysis
  • Molecular dynamics simulations I
  • More on non-bonding interactions
  • Molecular dynamics simulations II
  • Monte Carlo simulations
  • Appendix 1 : the pDynamo library
  • Appendix 2 : mathematical appendix
  • Appendix 3 : solvent boxes and solvated molecules.

Ejemplares similares