OpenFreeEnergy / OpenFreeEnergy/openfe

Test out if using Boresch restraints in the SepTop solvent leg improves efficiency

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#2,029 3 comments 0 reactions 1 assignee View on GitHub

@hannahbaumann is already working on this.

Since Jun 22, 2026.

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Python
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Description

The SepTop solvent leg is currently very slow (>10h if using alchemical dispersion corrections) which makes the protocol too expensive. We want to investigate if using Boresch-style restraints of the ligands to dummy atoms in the solvent leg could speed things up (smaller box sizes and less lambda windows).

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