Metadata-Version: 2.1
Name: ensemble_md
Version: 0.9.0
Summary: A package for setting up, performing, and analyzing molecular dynamics ensembles using GROMACS
Author: Wei-Tse Hsu
Author-email: wehs7661@colorado.edu
License: MIT
Project-URL: Documentation, https://ensemble-md.readthedocs.io/
Project-URL: Source Code, https://github.com/wehs7661/ensemble_md
Keywords: molecular mechanics,free energy calculations,advanced sampling
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows 
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: numpy
Requires-Dist: natsort
Requires-Dist: argparse
Requires-Dist: pymbar>=4.0.1
Requires-Dist: alchemlyb>=2.0.0
Requires-Dist: pyyaml
Requires-Dist: seaborn
Requires-Dist: matplotlib
Requires-Dist: pyemma
Requires-Dist: mpi4py

Ensemble Molecular Dynamics
==============================
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**ensemble_md** is a Python package that provides methods for setting up, running, and analyzing molecular dynamics ensembles in GROMACS. The current implementation is mainly for synchronous replica exchange (REX) of expanded ensemble (EE), abbreviated as REXEE. In the future, we will develop methods like asynchronous REXEE or multi-topology REXEE. For installation instructions, theory overview, tutorials, and API references, please visit the [documentation](https://ensemble-md.readthedocs.io/en/latest/?badge=latest).

### Copyright

Copyright (c) 2022, Wei-Tse Hsu


#### Acknowledgements
 
Project based on the 
[Computational Molecular Science Python Cookiecutter](https://github.com/molssi/cookiecutter-cms) version 1.6.
