5.21. NumPy access to Gromacs XDR trajectories — MDAnalysis.coordinates.xdrfile
¶
Gromacs trajectory formats are based on the XDR (eXternal Data
Representation) format. Within this module, classes are provided to
access frames of Gromacs XTC
or
TRR
trajectories. Relevant data
(positions, velocities, forces, box dimensions) are made available as
NumPy arrays. The module also contains low-level code in
libxdrfile2
that performs the
actual file access and includes some additions such as trajectory
indices that provide random access for the Gromacs trajectories (which
is not available with current standard Gromacs tools).
Contents
- 5.21.1. Gromacs XTC trajectory I/O —
MDAnalysis.coordinates.xdrfile.XTC
- 5.21.2. Gromacs TRR trajectory I/O —
MDAnalysis.coordinates.xdrfile.TRR
- 5.21.3. Common high-level Gromacs XDR functionality —
MDAnalysis.coordinates.xdrfile.core
- 5.21.4. The Gromacs XTC/TRR library
libxdrfile2
- 5.21.5. Status codes and symbols —
statno