The Consistent Force Field von S.R. Niketic | A Documentation | ISBN 9783642930638

The Consistent Force Field

A Documentation

von S.R. Niketic und K. Rasmussen
Mitwirkende
Autor / AutorinS.R. Niketic
Autor / AutorinK. Rasmussen
Buchcover The Consistent Force Field | S.R. Niketic | EAN 9783642930638 | ISBN 3-642-93063-8 | ISBN 978-3-642-93063-8

The Consistent Force Field

A Documentation

von S.R. Niketic und K. Rasmussen
Mitwirkende
Autor / AutorinS.R. Niketic
Autor / AutorinK. Rasmussen

Inhaltsverzeichnis

  • Contests.
  • 1 Introduction.
  • 1.1 What the CFF is.
  • 1.2 Background.
  • 1.3 Pre-CFF.
  • 1.4 The ascent of CFF.
  • 1.5 In the wake of CFF.
  • 2 The Programming System.
  • 2.1 Introduction.
  • 2.2 Outline of the programming system.
  • 2.3 Other programmes.
  • 2.4 Organisation of the system.
  • 2.5 Input manual.
  • 3 Molecular Topology and Geometry.
  • 3.1 Molecular topology.
  • 3.2 Lists of interactions.
  • 3.3 Molecular geometry.
  • 4 The Conformational Energy and its Derivatives.
  • 4.1 Introduction.
  • 4.2 Intermolecular forces.
  • 4.3 Intramolecular forces.
  • 4.4 Force field parametrisation.
  • 4.5 Energy calculations.
  • 4.6 Numerical calculation of derivatives.
  • 5 Energy Minimisation.
  • 5.1 Statement of the problems.
  • 5.2 Minimisation algorithms.
  • 5.3 Unified approach to gradient algorithms.
  • 5.4 Evaluation of minimisation methods.
  • 5.5 The minimisation programme.
  • 5.6 Concluding remarks.
  • 6 Vibrational Calculations.
  • 6.1 The vibrational problem.
  • 6.2 Normal coordinates.
  • 6.3 Programme VIBRAT.
  • 6.4 Practical considerations.
  • 7 Optimisation of Energy Parameters.
  • 7.1 The basic algorithm.
  • 7.2 The partial derivatives.
  • 7.3 Implementation of the optimisation.
  • 8 Developing A Force Field.
  • 8.1 The concept of energy functions.
  • 8.2 Examples.
  • 9 References.