- Tips
- process many files
- load from a list of files with frame stride
- load specific frame numbers to memory
- merge multiple trajectories to a single file
- memory saving
- convert trajectory
- pickle data
- speed up calculation with parallel: using MPI
- speed up calculation with parallel: multiple cores
- read cpptraj manual
- Tips for out-of-core loading
- Run cpptraj’s batch
- Weird things in pytraj
- Trajectory warm up
- Register to load from disk
- Register to load from disk with frame stride
- Register to load several files from disk
- Register to load several files from disk with frame stride
- Write to disk
- Extract coordinates from PDB structure
- Write PDB file to netcdf format (require Netcdf lib)
- Fancy indexing
- Iterate whole trajectory
- Iterate a part of trajectory
- Perform calculation
- Convert data to pandas DataFrame
- Convert to different file format
- Combine with cpptraj command style
- Convert out-of-core TrajectoryIterator to in-memory Trajectory
- Parallel computing with TrajectoryIterator