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Always use openmm.LangevinMiddleIntegrator #1137

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Always use openmm.LangevinMiddleIntegrator #1137

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2 changes: 1 addition & 1 deletion examples/ligand_in_water/ligand_in_water.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -154,7 +154,7 @@
" pdb_stride: int = 500,\n",
" trajectory_name: str = \"trajectory.pdb\",\n",
") -> openmm.app.Simulation:\n",
" integrator = openmm.LangevinIntegrator(\n",
" integrator = openmm.LangevinMiddleIntegrator(\n",
" 300 * openmm.unit.kelvin,\n",
" 1 / openmm.unit.picosecond,\n",
" 1 * openmm.unit.femtoseconds,\n",
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2 changes: 1 addition & 1 deletion examples/openmm/openmm.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -97,7 +97,7 @@
"temperature = 300 * openmm.unit.kelvin # simulation temperature\n",
"friction = 1 / openmm.unit.picosecond # friction constant\n",
"\n",
"integrator = openmm.LangevinIntegrator(temperature, friction, time_step)"
"integrator = openmm.LangevinMiddleIntegrator(temperature, friction, time_step)"
]
},
{
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2 changes: 1 addition & 1 deletion examples/virtual_sites/virtual_sites.ipynb
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Expand Up @@ -64,7 +64,7 @@
"\n",
" # interchange.minimize()\n",
"\n",
" integrator = openmm.LangevinIntegrator(\n",
" integrator = openmm.LangevinMiddleIntegrator(\n",
" 300 * openmm.unit.kelvin,\n",
" 1 / openmm.unit.picosecond,\n",
" 1 * openmm.unit.femtoseconds,\n",
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6 changes: 5 additions & 1 deletion openff/interchange/_tests/conftest.py
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Original file line number Diff line number Diff line change
Expand Up @@ -647,7 +647,11 @@ def default_integrator():
import openmm
import openmm.unit

return openmm.VerletIntegrator(2.0 * openmm.unit.femtosecond)
return openmm.LangevinMiddleIntegrator(
300 * openmm.unit.kelvin,
1 / openmm.unit.picosecond,
2.0 * openmm.unit.femtosecond,
)

except ImportError:
return None
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8 changes: 6 additions & 2 deletions openff/interchange/_tests/unit_tests/interop/openmm/_import/test_import.py
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Original file line number Diff line number Diff line change
Expand Up @@ -250,12 +250,16 @@ def test_fill_in_rigid_water_parameters(self, water_dimer, monkeypatch):
},
)

def test_only_constrained_water(self, water_dimer):
def test_only_constrained_water(
self,
water_dimer,
default_integrator,
):
water_dimer.box_vectors = Quantity([4, 4, 4], "nanometer")

interchange = ForceField("openff-2.2.1.offxml").create_interchange(water_dimer)

simulation = interchange.to_openmm_simulation(integrator=openmm.LangevinIntegrator(300, 1, 0.001))
simulation = interchange.to_openmm_simulation(integrator=default_integrator)
system = simulation.system

for index in range(system.getNumForces()):
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8 changes: 6 additions & 2 deletions openff/interchange/_tests/unit_tests/interop/openmm/test_hmr.py
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Expand Up @@ -103,7 +103,11 @@ def test_hmr_not_applied_to_tip4p(


@pytest.mark.parametrize("hydrogen_mass", [1.1, 3.0])
def test_hmr_with_ligand_virtual_sites(sage_with_bond_charge, hydrogen_mass):
def test_hmr_with_ligand_virtual_sites(
sage_with_bond_charge,
hydrogen_mass,
default_integrator,
):
"""Test that a single-molecule sigma hole example runs"""
pytest.importorskip("openmm")
import openmm
Expand All @@ -113,7 +117,7 @@ def test_hmr_with_ligand_virtual_sites(sage_with_bond_charge, hydrogen_mass):

# should work fine with 4 fs, but be conservative and just use 3 fs
simulation = sage_with_bond_charge.create_interchange(molecule.to_topology()).to_openmm_simulation(
integrator=openmm.VerletIntegrator(3.0 * openmm.unit.femtosecond),
integrator=default_integrator,
hydrogen_mass=hydrogen_mass,
)

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6 changes: 5 additions & 1 deletion openff/interchange/_tests/unit_tests/smirnoff/test_virtual_sites.py
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Expand Up @@ -153,7 +153,11 @@ def generate_v_site_coordinates(

context = openmm.Context(
system,
openmm.VerletIntegrator(1.0 * openmm.unit.femtosecond),
openmm.LangevinMiddleIntegrator(
300 * openmm.unit.kelvin,
1 / openmm.unit.picosecond,
2.0 * openmm.unit.femtosecond,
),
openmm.Platform.getPlatformByName("Reference"),
)

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7 changes: 6 additions & 1 deletion openff/interchange/drivers/openmm.py
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Original file line number Diff line number Diff line change
Expand Up @@ -103,7 +103,12 @@ def _get_openmm_energies(
for index, force in enumerate(system.getForces()):
force.setForceGroup(index)

integrator = openmm.VerletIntegrator(1.0 * openmm.unit.femtoseconds)
integrator = openmm.LangevinMiddleIntegrator(
300 * openmm.unit.kelvin,
1.0 / openmm.unit.picosecond,
1.0 * openmm.unit.femtoseconds,
)

context = openmm.Context(
system,
integrator,
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