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rinikerlab / reeds

This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
https://rinikerlab.github.io/reeds/
MIT License
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Candide #4

Closed SalomeRonja closed 3 years ago

SalomeRonja commented 3 years ago

Description

merge candide's branch into my single_bath branch for testing