OpenFreeEnergy / pontibus

Experimental OpenFE Protocols for Force Field Evaluation
MIT License
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Add ability to define the number of solvent molecules, rather than just a solvation padding. #4

Open IAlibay opened 1 month ago

IAlibay commented 1 month ago

We currently rely on solvate_topology_nonwater, which has a limited number of parameters.

Ideally we want folks to be able to manually define:

This likely would take the form of either calling solvate_topology_nonwater or pack_box directly, depending on whichever parameters are being passed.

It would need more settings validation.