diff --git a/openfe/protocols/openmm_rfe/equil_rfe_settings.py b/openfe/protocols/openmm_rfe/equil_rfe_settings.py index 8bd9459d6..7ca74ba2f 100644 --- a/openfe/protocols/openmm_rfe/equil_rfe_settings.py +++ b/openfe/protocols/openmm_rfe/equil_rfe_settings.py @@ -470,10 +470,10 @@ class Config: # reporter settings output_filename = 'simulation.nc' """Path to the storage file for analysis. Default 'simulation.nc'.""" - output_indices = 'all' + output_indices = 'not water' """ Selection string for which part of the system to write coordinates for. - Default 'all'. + Default 'not water'. """ checkpoint_interval = 250 * unit.timestep """ diff --git a/openfe/tests/protocols/test_rfe_tokenization.py b/openfe/tests/protocols/test_rfe_tokenization.py index 4b630d499..25f13a0cd 100644 --- a/openfe/tests/protocols/test_rfe_tokenization.py +++ b/openfe/tests/protocols/test_rfe_tokenization.py @@ -39,7 +39,7 @@ def instance(self): class TestRelativeHybridTopologyProtocol(GufeTokenizableTestsMixin): cls = openmm_rfe.RelativeHybridTopologyProtocol - key = "RelativeHybridTopologyProtocol-c72eb29e68b291fa5906faa45e3ead89" + key = "RelativeHybridTopologyProtocol-45f44c31d23550c88408489a162d145e" repr = f"<{key}>" @pytest.fixture()