The Consistent Force Field: Lecture Notes in Chemistry, cartea 3

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.