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NIH: National Institute of Diabetes and Digestive and Kidney Diseases NIH: National Institute of Diabetes and Digestive and Kidney Diseases

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Next: Trajectory Definitions Up: XPLOR Interface Manual Previous: Syntax of the Dynamics


Management of Trajectories

The history of molecular dynamics calculations can be stored in the form of coordinate or velocity trajectory files. This chapter deals with reading, writing, manipulating, and analyzing molecular dynamics trajectories.



Subsections
  • Trajectory Definitions
    • ASCII Trajectory Files
    • Binary Trajectory Files
    • Trajectory Statement
    • Diagnostic Error Messages

  • Reading Trajectories
    • Syntax
    • Example

  • Writing Trajectories
    • Syntax
    • Requirements
    • Example

  • Merging Trajectories
    • Syntax
    • Requirements
    • Examples

  • Analysis of Trajectories
  • Average Coordinates and Fluctuations
    • Syntax
    • Example

  • Density Analysis
    • Syntax

  • Covariance Analysis
    • Syntax
    • Example

  • Time Correlation Analysis
    • Syntax

  • Radial Distribution Functions
    • Syntax

  • Angular Distribution Functions
    • Syntax

  • Power Spectrum Analysis
    • Syntax

  • Picking Properties for Trajectories
    • Syntax


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