A package for setting up, performing, and analyzing molecular dynamics ensembles using GROMACS
Project description
Ensemble Molecular Dynamics
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.
Copyright
Copyright (c) 2022, Wei-Tse Hsu
Acknowledgements
Project based on the Computational Molecular Science Python Cookiecutter version 1.6.
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