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cole-group / FEgrow

An Open-Source Molecular Builder and Free Energy Preparation Workflow
https://cole-group.github.io/FEgrow/
MIT License
115 stars 19 forks source link

Make more use of openmm pdbfile #46

Closed bieniekmateusz closed 1 year ago

bieniekmateusz commented 1 year ago

Rather than passing the file around. This is handy for dask.