iwatobipen / openmm_runner

openmm_runner

requirements

following packages are required and all packages can be installed from conda-forge channel.

• openmm
• openmmforcefields
• mdtraj
• openforcefield
• openff-toolkit
• rdkit
• mdanalysis
• pdbfixer

reference(most of code is borrowed following URL)

• https://projects.volkamerlab.org/teachopencadd/talktorials/T019_md_simulation.html
• https://projects.volkamerlab.org/teachopencadd/talktorials/T020_md_analysis.html