WelcomeΒΆ
pytraj is a Python front-end of the popular cpptraj package. Its aim is to expose
cpptraj‘s funtions to Python’s ecosystem. Enjoy.
Overview
Documentation
- Installation
- Trajectory
- Overview
- Topology
- Read and Write
- Tutorials
- Analysis
- Modify trajectory
- Atom mask selection
- Fancy indexing of trajectory
- Parallel calculation
- What’s new?
- Frequently Asked Questions
- Developer guide for pytraj
- Misc
- Use conda to manage different Python versions
- Cookbook
- Trajectory Viewer
- API reference
Jupyter notebook
Try pytraj online
