Fix equilbration settings

OpenFreeEnergy · Nov 20, 2023 · 24d5a2f · 24d5a2f
1 parent e160600
commit 24d5a2f
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Showing 3 changed files with 4 additions and 14 deletions.
diff --git a/openfe/protocols/openmm_md/plain_md_methods.py b/openfe/protocols/openmm_md/plain_md_methods.py
@@ -113,6 +113,7 @@ def _default_settings(cls):
             engine_settings=OpenMMEngineSettings(),
             integrator_settings=IntegratorSettings(),
             simulation_settings=SimulationSettingsMD(
+                equilibration_length_nvt=0.1 * unit.nanosecond,
                 equilibration_length=1.0 * unit.nanosecond,
                 production_length=5.0 * unit.nanosecond,
             ),
@@ -288,7 +289,7 @@ def run(self, *, dry=False, verbose=True,
         )
         equil_steps_nvt, equil_steps_npt, prod_steps = settings_validation.get_simsteps(
             equil_length_nvt=sim_settings.equilibration_length_nvt,
-            equil_length_npt=sim_settings.equilibration_length_npt,
+            equil_length=sim_settings.equilibration_length,
             prod_length=sim_settings.production_length,
             timestep=timestep, mc_steps=mc_steps
         )

diff --git a/openfe/protocols/openmm_utils/omm_settings.py b/openfe/protocols/openmm_utils/omm_settings.py
@@ -386,15 +386,7 @@ class Config:
     """
     Length of the equilibration phase in the NVT ensemble in units of time. 
     The total number of steps from this equilibration length
-    (i.e. ``equilibration_length`` / :class:`IntegratorSettings.timestep`)
-    must be a multiple of the value defined for
-    :class:`IntegratorSettings.n_steps`.
-    """
-    equilibration_length_npt: unit.Quantity
-    """
-    Length of the equilibration phase in the NPT ensemble in units of time. 
-    The total number of steps from this equilibration length
-    (i.e. ``equilibration_length`` / :class:`IntegratorSettings.timestep`)
+    (i.e. ``equilibration_length_nvt`` / :class:`IntegratorSettings.timestep`)
     must be a multiple of the value defined for
     :class:`IntegratorSettings.n_steps`.
     """

diff --git a/openfe/tests/protocols/test_openmm_plain_md_protocols.py b/openfe/tests/protocols/test_openmm_plain_md_protocols.py
@@ -377,7 +377,4 @@ def test_gather(solvent_protocol_dag, tmpdir):
 
     res = prot.gather([dagres])
 
-    assert isinstance(res, PlainMDProtocolResult)
-
-def test_ffcache_none():
-    dryrun = pu.run(dry=True, shared_basepath=tmp)
+    assert isinstance(res, PlainMDProtocolResult)