pytraj is a Python front-end package of the popular cpptraj program.

Why bother using pytraj?

If you want to extend cpptraj’s functionanity to Python eco-system such as numpy, scipy, pandas, sklearn and many more. Check some examples here

What does pytraj offer?


if you find this project useful and would like to acknowledge our works, please cite both cpptraj and pytraj papers

PTRAJ and CPPTRAJ : Software for Processing and Analysis of Molecular Dynamics Trajectory Data
Daniel R. Roe and Thomas E. Cheatham, III
Journal of Chemical Theory and Computation 2013 9 (7), 3084-3095
pytraj (https://github.com/Amber-MD/pytraj), Hai Nguyen, Daniel R. Roe, Jason Swails, David A. Case (2015) (in preperation)


We always welcome your contribution, including (but not limited to) adding new code, bug report, suggestion about website, doc, ... or anything that comes up. Feel free to contact us. Even you do not like pytraj or some of its features, just tell us so we can make it better. Cheers.

  • For bug reports, feature requests, code discussion ... please use the GitHub issue tracker
  • For scientific discussion please send email to amber
  • For things that directly related to cpptraj, please open issue here