.. pytraj documentation master file, created by sphinx-quickstart on Mon Jun 22 19:09:20 2015. You can adapt this file completely to your liking, but it should at least contain the root `toctree` directive. .. ipython:: python :suppress: import numpy as np np.set_printoptions(precision=4, suppress=True) .. raw:: html :file: _static/track.html Welcome ======= ``pytraj`` is a Python front-end of the popular ``cpptraj`` package. Its aim is to expose ``cpptraj``'s funtions to Python's ecosystem. Enjoy. .. raw:: html

Overview

.. toctree:: :maxdepth: 2 overview `AMBER17 users - click me `_ `Release versions `_ .. raw:: html

Documentation

.. toctree:: :maxdepth: 1 installation tutorials/index analysis cookbook read_and_write topology trajectory atom_mask_selection parallel developer_guide misc api whatsnew faq .. raw:: html

Plot

.. image:: images/PCA_heart.png :target: tutorials/plot.html :align: center | .. raw:: html
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Jupyter notebook

.. image:: http://jupyter.org/assets/jupyterpreview.png :target: http://jupyter.org/ :height: 200 :align: center .. raw:: html

Trajectory visualization

.. image:: images/index.png :target: ./trajectory_viewer.html :width: 300 :align: center .. raw:: html

Try pytraj online

.. image:: http://mybinder.org/assets/images/logo.svg :target: http://mybinder.org/repo/hainm/notebook-pytraj :align: center .. raw:: html