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Use openmm.LangevinMiddleIntegrator #588

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merged 3 commits into from
Dec 4, 2024
Merged

Use openmm.LangevinMiddleIntegrator #588

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180034c
Use `openmm.LangevinMiddleIntegrator`
mattwthompson Dec 3, 2024
387d941
Pass arguments through without names
mattwthompson Dec 3, 2024
3a8655f
Update release history
mattwthompson Dec 4, 2024
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19 changes: 10 additions & 9 deletions openff/evaluator/protocols/openmm.py
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Original file line number Diff line number Diff line change
Expand Up @@ -367,8 +367,7 @@ class OpenMMSimulation(BaseSimulation):
"""Performs a molecular dynamics simulation in a given ensemble using
an OpenMM backend.

This protocol employs the Langevin integrator implemented in the ``openmmtools``
package to propagate the state of the system using the default BAOAB splitting [1]_.
This protocol employs the LangevinMiddleIntegrator implemented in openmm.
Further, simulations which are run in the NPT simulation will have a Monte Carlo
barostat (openmm.MonteCarloBarostat) applied every 25 steps (the OpenMM
default).
Expand Down Expand Up @@ -558,7 +557,9 @@ def _execute(self, directory, available_resources):
self.enable_pbc,
)

def _setup_simulation_objects(self, temperature, pressure, available_resources):
def _setup_simulation_objects(
self, temperature, pressure, available_resources
) -> tuple["openmm.Context", "openmm.LangevinMiddleIntegrator"]:
"""Initializes the objects needed to perform the simulation.
This comprises of a context, and an integrator.

Expand All @@ -576,8 +577,8 @@ def _setup_simulation_objects(self, temperature, pressure, available_resources):
openmm.Context
The created openmm context which takes advantage
of the available compute resources.
openmmtools.integrators.LangevinIntegrator
The Langevin integrator which will propogate
openmm.LangevinMiddleIntegrator
The LangevinMiddleIntegrator which will propogate
the simulation.
"""

Expand Down Expand Up @@ -618,10 +619,10 @@ def _setup_simulation_objects(self, temperature, pressure, available_resources):
thermostat_friction = to_openmm(self.thermostat_friction)
timestep = to_openmm(self.timestep)

integrator = openmmtools.integrators.LangevinIntegrator(
temperature=temperature,
collision_rate=thermostat_friction,
timestep=timestep,
integrator = openmm.LangevinMiddleIntegrator(
temperature,
thermostat_friction,
timestep,
)

# Create the simulation context.
Expand Down
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