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committedSep 8, 2024·
changed title, tried acronyme
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‎README.md

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![Workflow Status](https://github.com/mdcourse/mdcourse.github.io/actions/workflows/tests.yml/badge.svg)
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![Workflow Status](https://github.com/mdcourse/mdcourse.github.io/actions/workflows/gh-pages.yml/badge.svg)
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# Learn Molecular Simulations with Python
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# Step-by-Step Molecular Simulations with Python
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<img src="docs/source/_static/logo/logo-py.png" width="30%" align="right"/></a>
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The goal of [Learn Molecular Simulations with Python](https://mdcourse.github.io/)
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is to write a simple code containing most of the basic functionalities of molecular
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simulations, such as:
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The goal of [Step-by-S Molecular Simulations with Python](https://mdcourse.github.io/)
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(MoleSimPy) is to write a simple code containing most of the basic
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functionalities of molecular simulations, including:
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- Energy minimization,
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- Molecular dynamics,
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- Monte Carlo move.
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or users of open-source codes such as LAMMPS and GROMACS who want to better understand
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what is behind those codes. Although some basic knowledge of coding, thermodynamics, and
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statistical physics is recommended for a full understanding of molecular simulations,
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[Learn Molecular Simulations with Python](https://mdcourse.github.io/) can be followed
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even without deep expertise in these fields. Annexes with key concepts and suggested
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readings are provided as needed.
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[MoleSimPy](https://mdcourse.github.io/) can be followed even without deep
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expertise in these fields.
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### What is not (yet) in the code
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All inputs, scripts, and data files are released under the GNU
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General Public License v3.0. The released files have been uploaded
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to [Zenodo](https://zenodo.org/), under its [DOI](https://zenodo.org/records/13624976).
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### TODO
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- Choose a different title? (Build Your Own Molecular Simulations with Python,
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Create Molecular Simulations with Python, Construct Molecular Simulations with Python)
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- Find a cool acronym. MS-PyLearn, LMS-py ?

‎docs/source/index.rst

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.. learn-ms-with-python documentation master file, created by
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sphinx-quickstart on Thu Aug 24 10:18:57 2023.
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You can adapt this file completely to your liking, but it should at least
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contain the root `toctree` directive.
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Learn molecular simulations with Python
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=======================================
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Step-by-Step Molecular Simulations with Python
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==============================================
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.. toctree::
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:maxdepth: 2
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:align: right
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:class: only-light
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By following Learn Molecular Simulations with Python, you will write a simple Python
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By following *Step-by-Step Molecular Simulations with Python* (MoleSimPy), you will write a simple Python
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code containing the most basic functionalities of molecular dynamics and Monte Carlo
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simulations. The main goal is to help users understand the basics of molecular simulation
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algorithms.
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This course is designed for complete beginners in molecular simulations,
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as well as for those familiar with black-box software like LAMMPS and GROMACS.
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Although some prior knowledge of coding and statistical physics would be useful,
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Learn Molecular Simulations with Python can be followed by anyone with a computer.
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MoleSimPy can be followed by anyone with a computer.
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.. toctree::
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:maxdepth: 2

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