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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
- Reading Trajectories
- Writing Trajectories
- Merging Trajectories
- Analysis of Trajectories
- Average Coordinates and Fluctuations
- Density Analysis
- Covariance Analysis
- Time Correlation Analysis
- Radial Distribution Functions
- Angular Distribution Functions
- Power Spectrum Analysis
- Picking Properties for Trajectories
Xplor-NIH 2024-09-13