The consistent force field : a documentation /
Svetozar R. Niketic, Kjeld Rasmussen.
Bok Engelsk 1977 Svetozar R. Niketić,· Electronic books.
| Medvirkende | Rasmussen, Kjeld, (author.)
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|---|---|
| Omfang | 1 online resource (X, 212 p.)
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| Utgave | 1st ed. 1977.
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| Opplysninger | Bibliographic Level Mode of Issuance: Monograph. - 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.
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| Emner | |
| Sjanger | |
| Dewey | |
| ISBN | 3-642-93063-8
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