Potential Energy Functions in Conformational Analysis - Rasmussen, Kjeld

. .

Sommaire:
1 Introduction.- 2 Nomenclature.- 2.1 Crucial expressions.- 2.2 Structure.- 2.3 Potential energy function.- 2.4 Molecular mechanics.- 3 Potential energy functions: A review.- 3.1 Scope.- 3.2 Plan.- 3.3 Historical background.- 3.4 CFF and variants.- 3.5 Karplus.- 3.6 Kollman.- 3.7 Schleyer.- 3.8 Mislow.- 3.9 Bartell.- 3.10 Boyd and variants.- 3.11 Altona and Faber.- 3.12 The Delft group.- 3.13 White.- 3.14 Kitaigorodsky.- 3.15 Allinger.- 3.16 Osawa.- 3.17 Scheraga.- 3.18 Ab initio modelling of non-bonded interactions.- 4 Applications: Coordination complexes.- 4.1 An early consistent force field.- 4.2 Australian and American groups.- 4.3 The Lyngby group.- 4.4 Other groups.- 5 Applications: Saccharides.- 5.1 The glucoses.- 5.2 Maltose.- 5.3 Cellobiose.- 5.4 Gentiobiose.- 5.5 Galactobiose.- 5.6 Misunderstandings.- 6 Applications: Other compounds.- 6.1 Amines.- 6.2 Polynucleotides.- 6.3 Spiro compounds.- 6.4 Chloroalkanes.- 7 Optimisation: Algorithms and implementation.- 7.1 The optimisation algorithm.- 7.2 Termination criteria.- 7.3 The partial derivatives.- 7.4 Correlation and uncertainty.- 7.5 Organisation of the optimisation.- 8 A data bank for optimisation.- 8.1 Structure.- 8.2 Vibrational frequency.- 8.3 Fractional atomic charge.- 8.4 Dipole moment.- 8.5 Rotational constants.- 8.6 Unit cell dimensions.- 8.7 Statistical test.- 8.8 Use of the data.- 9 Potential energy functions: Optimisations.- 9.1 PEF300 series.- 9.2 PEF400 series.- 9.3 Comparisons.- 10 Applications: Alkanes and cycloalkanes.- 10.1 Non-optimised potential energy functions.- 10.2 Optimised potential energy functions.- 10.3 Reliability.- 11 Extension to crystals.- 11.1 Methods.- 11.2 Implementation.- 11.3 Test calculations..- 11.4 Optimisation on crystals.- 11.5 Implementation.- 11.6 Test calculations.-12 Potential energy functions: Recommendations.- 12.1 General guidelines.- 12.2 Packages.- 12.3 Parameter sets.- A1 Availability of the Lyngby CFF program.- A2 User Manual.- A2.1 Summary of the JCL for CFF under IBM MVS.- A2.2 Input to the conformational program.- A2.3 An example: cyclohexane.- A2.4 A second example: the ethane crystal.- A3 The system of programs.- A3.1 The CFF system.- A3.2 Interfaces.- A3.3 Utilities.- A4 JCL procedure CFF.- A5 TSO command list CFF.- A6 The future of CFF.- Literature references.- Index of names.