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 (c) 2022, Wei-Tse Hsu
Project based on the Computational Molecular Science Python Cookiecutter version 1.6.