Metadata-Version: 2.4
Name: mdw-zhong
Version: 0.1.2
Summary: Internal molecular dynamics workflow utilities for MD Workbench.
Author: GeraltZeroZhong
Project-URL: Repository, https://github.com/GeraltZeroZhong/mdw
Keywords: molecular-dynamics,openmm,docking,mmgbsa,workflow
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.11
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.11
Description-Content-Type: text/markdown
Provides-Extra: release
Requires-Dist: build>=1.2; extra == "release"
Requires-Dist: twine>=5; extra == "release"

# MD Workbench

Internal molecular dynamics workflow utilities for the Zhong lab. The PyPI package is `mdw-zhong`, and the Python import package is `md_workbench`.

Use `environment.yml` or `scripts/install_mdw_env.sh` to prepare the conda runtime, then run `mdw gui`, `mdw run --config default_config.json`, `mdw plot --config default_config.json`, or `mdw report --config default_config.json`.

For short-peptide or cyclic-peptide ligands supplied as PDB, use `docking.ligand_input_mode = "pdb"` with `docking.docking_mode = "skip"`.
