The Consistent Force Field

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.