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Author:
Matt Sinclair
Summary:
A small package for building molecular systems using the AMBER \ force field and deploying OpenMM simulations on HPC clusters using Parsl.
Latest version:
0.6.0
Required dependencies:
mdanalysis
|
mdtraj
|
natsort
|
networkx
|
numba
|
numpy
|
openmm
|
parmed
|
parsl
|
pdbfixer
|
polars
|
pydantic
|
python-json-logger
|
pyyaml
|
rust-simulation-tools
|
scikit-learn
|
seaborn
Optional dependencies:
coverage
|
docutils
|
gemmi
|
myst-parser
|
numpy
|
openbabel
|
pre-commit
|
pytest
|
rdkit
|
ruff
|
sphinx
|
sphinx-autodoc-typehints
|
sphinx-rtd-theme
|
sphinx-wagtail-theme
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