International Tables for Crystallography (2012). Vol. F, ch. 18.7, pp. 520-524   | 1 | 2 |
doi: 10.1107/97809553602060000861

Chapter 18.7. The TNT refinement package

Contents

  • 18.7. The TNT refinement package  (pp. 520-524) | html | pdf | chapter contents |
    • 18.7.1. Scope and function of the package  (p. 520) | html | pdf |
    • 18.7.2. Historical context  (p. 520) | html | pdf |
    • 18.7.3. Design principles  (pp. 520-522) | html | pdf |
      • 18.7.3.1. Refinement should be simple to run  (pp. 520-521) | html | pdf |
      • 18.7.3.2. Refinement should run quickly and use as little memory as possible  (p. 521) | html | pdf |
      • 18.7.3.3. The source code should not require customization for each project  (pp. 521-522) | html | pdf |
    • 18.7.4. Current structure of the package  (p. 522) | html | pdf |
    • 18.7.5. Innovations first introduced in TNT   (pp. 522-523) | html | pdf |
      • 18.7.5.1. Identifying and restraining symmetry-related contacts (1982)  (p. 522) | html | pdf |
      • 18.7.5.2. The ability of a single package to perform both individual atom and rigid-body refinement (1982)  (p. 522) | html | pdf |
      • 18.7.5.3. Space-group optimized FFTs for all space groups (1989)  (p. 522) | html | pdf |
      • 18.7.5.4. Modelling bulk solvent scattering via local scaling (∼1989)  (p. 522) | html | pdf |
      • 18.7.5.5. Preconditioned conjugate-gradient minimization (1990)  (p. 522) | html | pdf |
      • 18.7.5.6. Restraining stereochemistry of chemical links to symmetry-related molecules (∼1992)  (p. 522) | html | pdf |
      • 18.7.5.7. Knowledge-based B -factor restraints (∼1994)  (pp. 522-523) | html | pdf |
      • 18.7.5.8. Block-diagonal preconditioned conjugate-gradient minimization with pseudoinverses (1998)  (p. 523) | html | pdf |
      • 18.7.5.9. Generalization of noncrystallographic symmetry operators to include shifts in the average B factor (1998)  (p. 523) | html | pdf |
    • 18.7.6. TNT as a research tool  (p. 523) | html | pdf |
      • 18.7.6.1. Michael Chapman's real-space refinement package  (p. 523) | html | pdf |
      • 18.7.6.2. Randy Read's maximum-likelihood function  (p. 523) | html | pdf |
      • 18.7.6.3. J. P. Abrahams' likelihood-weighted noncrystallographic symmetry restraints  (p. 523) | html | pdf |
      • 18.7.6.4. The Buster refinement package  (p. 523) | html | pdf |
    • 18.7.7. Current status of TNT   (p. 523) | html | pdf |
    • References | html | pdf |