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Add support for 4- and 5-point water models with OpenMM #412

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Merged
lohedges merged 4 commits into from
Mar 24, 2026
Merged

Add support for 4- and 5-point water models with OpenMM #412

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80b6c98
Add support for 4- and 5-point water models with OpenMM.
lohedges Mar 19, 2026
f002ba8
Use math.isnan to make assertion explicit. [ci skip]
lohedges Mar 20, 2026
4315572
Catch edge cases and add functionality for coupling levers.
lohedges Mar 23, 2026
c81b8d4
Energy trajectory key is also required in else block. [ci skip]
lohedges Mar 24, 2026
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Energy trajectory key is also required in else block. [ci skip]
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@lohedges
lohedges committed Mar 24, 2026
commit c81b8d4ab7850f3a9b16d9a165aab24f69147ee2
2 changes: 1 addition & 1 deletion src/sire/mol/_dynamics.py
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Expand Up @@ -492,11 +492,11 @@ def _exit_dynamics_block(
zip(lambda_windows, rest2_scale_factors)
):
if lambda_value != sim_lambda_value:
key = f"{lambda_value:.5f}"
if (
not has_lambda_index
or abs(lambda_index - i) <= num_energy_neighbours
):
key = f"{lambda_value:.5f}"
self._omm_mols.set_lambda(
lambda_value,
rest2_scale=rest2_scale,
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