OpenMM

An update to the original version coded by Ben Cree and Mateusz Bieniek

To use this workflow:

On command line, execute:

mamba activate openff (openff is name of environment where openff and its packages to are found - install any packages here should any import step in this workflow bugs)
ipython kernel install --name openff --user
jupyter notebook
Ensure the kernel uses the right environment - select "openff" in this case.

Name		Name	Last commit message	Last commit date
Latest commit History 16 Commits
6q90_GALK1_Apo.pdb		6q90_GALK1_Apo.pdb
6q90_ligand.pdb		6q90_ligand.pdb
6q91_GALK1_Apo.pdb		6q91_GALK1_Apo.pdb
6q91_ligand.pdb		6q91_ligand.pdb
6zgv_GALK1_Apo.pdb		6zgv_GALK1_Apo.pdb
6zgv_ligand.pdb		6zgv_ligand.pdb
6zgw_GALK1_Apo.pdb		6zgw_GALK1_Apo.pdb
6zgw_ligand.pdb		6zgw_ligand.pdb
6zgx_GALK1_Apo.pdb		6zgx_GALK1_Apo.pdb
6zgx_ligand.pdb		6zgx_ligand.pdb
6zgy_GALK1_Apo.pdb		6zgy_GALK1_Apo.pdb
6zgy_ligand.pdb		6zgy_ligand.pdb
6zgz_GALK1_Apo.pdb		6zgz_GALK1_Apo.pdb
6zgz_ligand.pdb		6zgz_ligand.pdb
6zh0_GALK1_Apo.pdb		6zh0_GALK1_Apo.pdb
6zh0_ligand.pdb		6zh0_ligand.pdb
README.md		README.md
ligand_h.pdb		ligand_h.pdb
mpro.pdb		mpro.pdb
protein-ligand complex in water using OpenMM .ipynb		protein-ligand complex in water using OpenMM .ipynb