Potential Energy Functions in Conformational Analysis

1. Front Matter

   Pages N2-XIII

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2. Introduction

   • Kjeld Rasmussen

   Pages 1-3

3. Nomenclature

   • Kjeld Rasmussen

   Pages 5-16

4. Potential energy functions: A review

   • Kjeld Rasmussen

   Pages 17-37

5. Applications: Coordination complexes

   • Kjeld Rasmussen

   Pages 39-48

6. Applications: Saccharides

   • Kjeld Rasmussen

   Pages 49-61

7. Applications: Other compounds

   • Kjeld Rasmussen

   Pages 63-65

8. Optimisation: Algorithms and implementation

   • Kjeld Rasmussen

   Pages 67-80

9. A data bank for optimisation

   • Kjeld Rasmussen, Birgit Rasmussen

   Pages 81-94

10. Potential energy functions: Optimisations

    • Kjeld Rasmussen

    Pages 95-117

11. Applications: Alkanes and cycloalkanes

    • Kjeld Rasmussen

    Pages 119-130

12. Extension to crystals

    • Kjeld Rasmussen, Lars-Olof Pietilä

    Pages 131-154

13. Potential energy functions: Recommendations

    • Kjeld Rasmussen

    Pages 155-159

14. Appendix 1 Availability of the Lyngby CFF program

    • Kjeld Rasmussen

    Pages 161-161

15. Appendix 2 User Manual

    • Birgit Rasmussen, Kjeld Rasmussen

    Pages 163-192

16. Appendix 3 The system of programs

    • Kjeld Rasmussen

    Pages 193-196

17. Appendix 4 JCL procedure CFF

    • Kjeld Rasmussen

    Pages 197-200

18. Appendix 5 TSO command list CFF

    • Kjeld Rasmussen

    Pages 201-206

19. Appendix 6 The future of CFF

    • Kjeld Rasmussen

    Pages 207-208

20. Back Matter

    Pages 209-235

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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 very few people, and, indeed, appreciated by even fewer. Having it publ­ ished in English gives me a chance to fulfill one ambition: to be read and judged by the international scientific community. Another reason is that the majority of my professional friends are regrettably unread in Danish, just as I am in Hebrew, Finnish and even Italian. I want to deprive them of the most obvious excuse for not reading my opus. Like a man I admired, I will first of all thank my wife. In his autobiography, Meir Weisgal, then President of the Weizmann Insti­ tute of SCience, wrote about his wife: "In addition to her natural endowments - which are considerable - she was a more than competent part-tim~ secretary." He wrote on, and so shall I. The book has been edited by my wife. So if the reader finds the layout pleasant as, in actual fact, I myself do, Birgit is to be praised. If there are blemishes, I am to be blamed for not having caught them.

• Analysis
• Energy
• Functions
• Theoretische Chemie
• theoretical chemistry

• Chemistry Department, Technical University of Denmark, Lyngby, Denmark

  Kjeld Rasmussen

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