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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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Automatic search for limits #76

Closed candidechamp closed 2 years ago

candidechamp commented 2 years ago

The plots of the potential energies will search for the minima/maxima automatically.

note: I had this changes from a very long time ago and just forgot to merge them in.