FEgrow

FEgrow is an open source python library for Molecular Building and Free Energy Preparation Workflow.

FEgrow citation: Bieniek, M.K., Cree, B., Pirie, R., Horton, J.T., Tatum, N.J. and Cole, D.J., 2022. An open-source molecular builder and free energy preparation workflow. Communications Chemistry, 5(1), p.136.

DOI: https://doi.org/10.1038/s42004-022-00754-9

GitHub: https://github.com/cole-group/FEgrow

Depending on your use, please cite the tools that you use in the FEgrow package accordingly.