proteinbenchmark.yaml

name: openff-proteinbenchmark
channels:
  - conda-forge
  - openeye
dependencies:
  - pip
  - python<3.12
    
  # System setup
  - pip:
    - git+https://github.com/deGrootLab/pmx@develop
    - git+https://github.com/Electrostatics/pdb2pqr@master#egg=pdb2pqr

  # MM calculations
  - ambertools
  - openeye-toolkits
  - openff-forcefields
  - openff-toolkit>=0.16.0
  - openff-units
  - openmm>=8.1.1
  - openmmforcefields>=0.12.0
  - openmmtools

  # Analysis
  - loos==4.1
  - pandas
  - pymol-open-source
  - seaborn