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added intro
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chrisjsewell committed Jul 2, 2016
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2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -17,7 +17,7 @@ It has been created with the goal to be:
- Easy to use
- Easy to extend

It will build primarily on the [chemlab](http://chemlab.readthedocs.io/en/latest/) package, that is an API layer on top of OpenGL. It will also aim to parse data in simple formats, such as [pandas](http://pandas.pydata.org/) dataframes, which are easy to create and use independantly from this package, in order to extend its functionality.
It builds primarily on the [chemlab](http://chemlab.readthedocs.io/en/latest/) package, that is an API layer on top of OpenGL. Data is parsed in standard formats, such as [pandas](http://pandas.pydata.org/) dataframes, which are easy to create and use independantly from this package, in order to extend its functionality.



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25 changes: 25 additions & 0 deletions docs/source/index.rst
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Expand Up @@ -12,6 +12,31 @@ Welcome to Molecular Dynamics Analysis for IPython (ipymd)!
|**Project Page** | https://github.com/chrisjsewell/ipymd |
+--------------------------+-----------------------------------------------+

This package aims to provide a means of producing **reusable** analysis of Molecular Dynamics (MD) output in the IPython Notebook.

There are many programs for 3D visualisation of MD output (my favourite being [Ovito](http://www.ovito.org/index.php)). However, there lacks a means to produce a more thorough, documented analysis of the data. IPython Notebooks are ideal for this type of analysis and so the objective of `ipymd` is to produce a Python package that can be used in conjuction with programmes like Ovito, to produce documented and reuseable analysis.

The aim of `ipymd` is to produce IPython Notebooks that include:

- Static images of the simulations
- Analysis of simulation data, including graphical plots

It has been created with the goal to be:

- Easy to use
- Easy to extend

It builds primarily on the [chemlab](http://chemlab.readthedocs.io/en/latest/) package, that is an API layer on top of OpenGL. Data is parsed in standard formats, such as [pandas](http://pandas.pydata.org/) dataframes, which are easy to create and use independantly from this package, in order to extend its functionality.

.. figure:: images/output_45_1.png
:width: 200px
:align: center
:height: 100px
:alt: alternate text
:figclass: align-center

Analysis of the atomic coordination.

Contents
--------

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