![]() PYTRAJ offers more than 50 types of analyses such as RMS fitting, measuring distances, B-factors, radii of gyration, radial distribution functions, time correlations, and many more. PYTRAJ is able to handle many files at the same time, and it can handle very large trajectories. ![]() For example, convert among trajectory formats, process groups of trajectories generated with ensemble methods, image with periodic boundary conditions, create average structures, create subsets of the system. With PYTRAJ/CPPTRAJ you can do many operations on the raw MD trajectories. CPPTRAJ provides a variety of high level analysis commands, and at the same time it is suitable for batch processing. PYTRAJ is a Python front end to the AMBER CPPTRAJ package. ![]() Learn how to run analysis in parallel using MPI Learn how to perform Principal Component Analysis Learn how to perform Dynamic Cross Correlation Analysis Learn how to use NGLView to visualize MD-trajectories. Learn how to set up and use Jupyter notebook in CC environment.
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