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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.
@@ -30,9 +30,8 @@ The target audience includes people who are either completely new to molecular s
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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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@@ -61,9 +60,3 @@ under the Marie Skłodowska-Curie grant agreement No 101065060.
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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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-
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- ### TODO
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-
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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 ?
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