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Fix typo when applying HMR during dG prep (#124)
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SimonBoothroyd authored Nov 11, 2024
1 parent 5d1a8da commit c58957f
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion smee/mm/_fe.py
Original file line number Diff line number Diff line change
Expand Up @@ -191,7 +191,7 @@ def _parameterize(
)
femto.md.system.apply_hmr(
prepared_system_b.system,
parmed.openmm.load_topology(prepared_system_a.topology.to_openmm()),
parmed.openmm.load_topology(prepared_system_b.topology.to_openmm()),
)

result = absolv.runner.run_eq(
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