Skip to main content

A package for setting up, performing, and analyzing molecular dynamics ensembles using GROMACS

Project description

Ensemble Molecular Dynamics

wehs7661 codecov Documentation Status GitHub Actions Lint Status PyPI version DOI

MIT license Downloads Twitter Follow

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 ensemble of expanded ensemble (EXEE), but we will develop methods like asynchronous EEXE, or ensemble of alchemical metadynamics in the future. 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.

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

ensemble_md-0.8.0.tar.gz (229.0 kB view hashes)

Uploaded Source

Built Distribution

ensemble_md-0.8.0-py3-none-any.whl (229.1 kB view hashes)

Uploaded Python 3

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page