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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.