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Published 20 hours ago • verified publisher icon OpenFreeEnergy

Support for arbitrary solvent in AFE simulations

Open IAlibay opened this issue 2 years ago • 0 comments

A request by some users is to allow for arbitrary solvent in HFE simulations.

This might be possible either by:

  • packmol building our own systems (see https://github.com/OpenFreeEnergy/openfe/tree/ahfe-packmol for a proof of concept that only explodes 10% of the time)
  • allowing for explicitly built user systems (more of a gufe problem)

IAlibay avatar Nov 15 '23 11:11 IAlibay