github OpenFreeEnergy/openfe v0.9.1

latest releases: v1.6.0, v1.5.0, v1.4.0...
2 years ago

By default, now not water is the selection used to write out particle coordinates instead of all.
This setting is controlled by the output_indices setting in SimulationSettings for the RFE Settings object.

What's Changed

Full Changelog: v0.9.0...v0.9.1

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