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Potential Energy Functions in Conformational Analysis

I get by with a little help from my friends The Beatles: Sgt. Pepper This book should have been in Danish. Any decent person must be able to express himself in his mother's tongue, also when expounding scientific ideas and results. Had I stuck to this ideal, the book would have been read by ver...

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Bibliographic Details
Main Author: Rasmussen, Kjeld
Format: eBook
Language:English
Published: Berlin, Heidelberg Springer Berlin Heidelberg 1985, 1985
Edition:1st ed. 1985
Series:Lecture Notes in Chemistry
Subjects:
Chemistry, Physical And Theoretical
Physical Chemistry
Theoretical Chemistry
Online Access:
Collection: Springer Book Archives -2004 - Collection details see MPG.ReNa
Table of Contents:
  • 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

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