diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index e131166..41f93ed 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -16,7 +16,7 @@ jobs: fail-fast: false matrix: configuration: ["cpu", "cuda"] - requirements: ["mace-aimnet-torchmd", "nequip", "fennix", "orb"] + requirements: ["mace-aimnet-torchmd", "nequip", "fennix", "orb", "emle"] include: - configuration: "cpu" runner: "ubuntu-latest" @@ -34,6 +34,8 @@ jobs: python-version: "3.14" - requirements: "orb" python-version: "3.12" + - requirements: "emle" + python-version: "3.14" steps: - uses: actions/checkout@v2 diff --git a/devtools/requirements/emle.txt b/devtools/requirements/emle.txt new file mode 100644 index 0000000..12cb931 --- /dev/null +++ b/devtools/requirements/emle.txt @@ -0,0 +1,7 @@ +pytest +pygit2 +mace-torch +loguru +torchani>=2.7 +setuptools<81 +git+https://github.com/chemle/emle-engine.git@75103a64dfc24814092a8f2415a85d52e4edb70c diff --git a/doc/userguide.md b/doc/userguide.md index 2c579b5..1a3764b 100644 --- a/doc/userguide.md +++ b/doc/userguide.md @@ -409,6 +409,28 @@ To avoid double-counting bonded interactions between the MM force field and ML p - All MM angles and torsions contained completely within the ML region, but accounting for the presence of any link atoms and bonds leaving the region. +### EMLE + +OpenMM-ML supports the EMLE (Electrostatic Machine Learning Embedding) method through an interface with the +[EMLE-Engine](https://chemle.github.io/emle-engine/) package. The following embedding names are supported. + +| Name | Model | +| --- | --- | +| `emle` | Default pretrained [EMLE](https://github.com/chemle/emle-models) model. | +| `emle-engine` | Use a custom EMLE-Engine model loaded from a local file. | + +The following extra keyword arguments are recognized by the embedding: + +| Name | Model | +| --- | --- | +| `embeddingModelPath` | Path to a local model, only used (and required) if `emle-engine` is given as the embedding name. | +| `method` | The desired EMLE embedding method: can be `'electrostatic'` (default), `'mechanical'`, or `'nonpol'`. See the [EMLE-Engine API documentation](https://chemle.github.io/emle-engine/api/index_models.html#emle.models.EMLE) for more details. | +| `alphaMode` | The mode for computing atomic polarizabilities: can be `'fixed'` (default) or `'flexible'`. See the [EMLE-Engine API documentation](https://chemle.github.io/emle-engine/api/index_models.html#emle.models.EMLE) for more details. | +| `cutoffDistance` | The cutoff distance for EMLE. Must be an `openmm.unit.Quantity` with distance units. Beyond this distance from the ML region, MM atoms will not have an effect. The default value is 0.9 nm for non-periodic systems, and the MM nonbonded cutoff for periodic systems. | +| `switchingDistance` | The switching distance for EMLE. Must be an `openmm.unit.Quantity` with distance units. Between this distance and the cutoff distance from the ML region, the effect of MM atoms will go smoothly to zero. The default value is 80% of the cutoff distance. | +| `precision` | `'single'` for single precision or `'double'` for double precision. | +| `device` | The PyTorch device to perform calculations on, either a `torch.device` object or a string (such as `'cuda'` or `'cpu'`.) If omitted, a device is chosen automatically. | + ## Other Packages OpenMM-ML is based on a plugin architecture, allowing other packages to provide their own interfaces to it. The diff --git a/openmmml/embeddings/__init__.py b/openmmml/embeddings/__init__.py index ff6e253..54e5538 100644 --- a/openmmml/embeddings/__init__.py +++ b/openmmml/embeddings/__init__.py @@ -1 +1 @@ -from . import mechanicalembedding +from . import mechanicalembedding, emleembedding diff --git a/openmmml/embeddings/emleembedding.py b/openmmml/embeddings/emleembedding.py new file mode 100644 index 0000000..21dde6a --- /dev/null +++ b/openmmml/embeddings/emleembedding.py @@ -0,0 +1,258 @@ +""" +emleembedding.py: Provides the EMLE (Electrostatic Machine Learning Embedding) +method as an embedding plugin. + +This is part of the OpenMM molecular simulation toolkit originating from +Simbios, the NIH National Center for Physics-Based Simulation of +Biological Structures at Stanford, funded under the NIH Roadmap for +Medical Research, grant U54 GM072970. See https://simtk.org. + +Portions copyright (c) 2026 Stanford University and the Authors. +Authors: Evan Pretti +Contributors: + +Permission is hereby granted, free of charge, to any person obtaining a +copy of this software and associated documentation files (the "Software"), +to deal in the Software without restriction, including without limitation +the rights to use, copy, modify, merge, publish, distribute, sublicense, +and/or sell copies of the Software, and to permit persons to whom the +Software is furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in +all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL +THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, +DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR +OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE +USE OR OTHER DEALINGS IN THE SOFTWARE. +""" + +from openmmml.mlpotential import MLPotentialImpl, Embedding, EmbeddingFactory +from openmmml.embeddings import utilities +import openmm +import openmm.app +import openmm.unit as unit +import numpy as np +from functools import partial + +class EMLEEmbeddingFactory(EmbeddingFactory): + """This is the factory that creates EMLEEmbedding objects.""" + + def createEmbedding(self, name: str, **args) -> Embedding: + return EMLEEmbedding(name) + + +class EMLEEmbedding(Embedding): + """EMLE (Electrostatic Machine Learning Embedding). This embedding method + can be used with any ML potential to perform ML/MM simulations. The ML-ML + interactions will be computed with the ML potential of choice, the MM-MM + interactions with a conventional force field, and the remaining interactions + with EMLE. + """ + + def __init__(self, name: str): + """ + Initialize the EMLEEmbedding. + + Parameters + ---------- + name : str + The name of the EMLE model. `emle` (the only builtin model) uses + the standard EMLE model. `emle-engine` allows you to use a custom + model supported by the EMLE library. + """ + + self.name = name + + def createMixedSystem(self, + potential: MLPotentialImpl, + topology: openmm.app.Topology, + system: openmm.System, + atoms: list[int], + forceGroup: int, + interpolate: bool, + **args) -> openmm.System: + + # Make sure that we can import the EMLE library. + + try: + from emle.models import EMLE + except ImportError: + raise ImportError("Failed to import emle-engine: for installation instructions, visit https://github.com/chemle/emle-engine") + import torch + + # Get the model path to pass to EMLE. + + if self.name == "emle": + modelPath = None + elif self.name == "emle-engine": + try: + modelPath = args["embeddingModelPath"] + except KeyError: + raise ValueError("For the emle-engine embedding method, an embeddingModelPath must be provided") + else: + raise ValueError(f"Unrecognized embedding name {self.name!r} for EMLE (recognized names are emle, emle-engine)") + + # Create the new system with ML-ML interactions to be computed by the ML + # potential removed. + + periodic = system.usesPeriodicBoundaryConditions() + newSystem = utilities.removeBonds(system, topology, atoms, True) + numAtoms = newSystem.getNumParticles() + + allCharges = [0.0] * numAtoms + for force in newSystem.getForces(): + if isinstance(force, openmm.NonbondedForce): + # Get charges on all particles. + + for atom in range(numAtoms): + charge, _, _ = force.getParticleParameters(atom) + allCharges[atom] += charge.value_in_unit(unit.elementary_charge) + + # All of the LJ interactions in the ML region should be zeroed. + # The ML-ML and ML-MM electrostatics should both be zeroed. + + for atom in atoms: + _, sigma, epsilon = force.getParticleParameters(atom) + force.setParticleParameters(atom, 0, sigma, epsilon) + + for iAtom1 in range(len(atoms)): + for iAtom2 in range(iAtom1): + force.addException(atoms[iAtom1], atoms[iAtom2], 0, 1, 0, True) + + # This may cause exceptions in the MM region to use PBCs, but + # this should not ordinarily have any significant effects. + + force.setExceptionsUsePeriodicBoundaryConditions(periodic) + + elif isinstance(force, openmm.CustomNonbondedForce): + utilities.makeCustomNonbondedExclusions(force, atoms) + + # Determine the device and precision to use. + + device = potential._getTorchDevice(args) + + precision = args.get("precision", None) + if precision is None: + # This is the default used by the EMLE library if None is given. + dtype = torch.get_default_dtype() + elif precision == "single": + dtype = torch.float32 + elif precision == "double": + dtype = torch.float64 + else: + raise ValueError(f"Unsupported precision {precision} for the embedding. Supported values are 'single' and 'double'.") + + # Prepare tensors for input to EMLE. + + mlAtomSet = set(atoms) + mmAtomList = sorted(set(range(numAtoms)) - mlAtomSet) + topologyAtoms = list(topology.atoms()) + + atomicNumbers = torch.tensor([topologyAtoms[atom].element.atomic_number for atom in atoms], device=device, dtype=int) + mlCharge = sum(allCharges[atom] for atom in atoms) + mmCharges = torch.tensor([allCharges[atom] for atom in mmAtomList], device=device) + mlIndices = torch.tensor(atoms, device=device, dtype=int) + mmIndices = torch.tensor(mmAtomList, device=device, dtype=int) + + # Trying to pass a float charge to EMLE will give an error. + + mlChargeRounded = round(mlCharge) + if not np.isclose(mlChargeRounded, mlCharge): + raise ValueError(f"Non-integer charge on the ML region {mlCharge} unsupported by EMLE") + + # Determine the cutoff distance and switching fraction to pass. + + if "cutoffDistance" in args: + cutoffDistance = args["cutoffDistance"] + elif periodic: + cutoffDistances = [] + for force in newSystem.getForces(): + if isinstance(force, openmm.NonbondedForce) and force.getNonbondedMethod() != openmm.NonbondedForce.NoCutoff: + cutoffDistances.append(force.getCutoffDistance()) + elif isinstance(force, openmm.CustomNonbondedForce) and force.getNonbondedMethod() != openmm.CustomNonbondedForce.NoCutoff: + cutoffDistances.append(force.getCutoffDistance()) + if not cutoffDistances or any(cutoff != cutoffDistances[0] for cutoff in cutoffDistances[1:]): + raise ValueError("Cannot automatically identify a cutoff distance for EMLE; provide one as cutoffDistance") + cutoffDistance = cutoffDistances[0] + else: + cutoffDistance = 0.9 * unit.nanometer + emleCutoff = cutoffDistance.value_in_unit(unit.angstrom) + + if "switchingDistance" in args: + emleSwitchWidth = 1 - args["switchingDistance"] / cutoffDistance + else: + emleSwitchWidth = 0.2 + if not 0 < emleSwitchWidth < 1: + raise ValueError("Switching distance must be between 0 and cutoff distance") + + # Gather additional arguments to pass to EMLE if specified. + + emleArgs = {} + if "method" in args: + emleMethod = args["method"] + if emleMethod == "mm": + # This method requires passing MM charges for ML region to EMLE. + # We do not try to support it here since it should be equivalent + # to OpenMM-ML's existing mechanical embedding: + # https://github.com/openmm/openmm-ml/pull/159#discussion_r4079803715 + raise ValueError("EMLE method \"mm\" not supported") + emleArgs["method"] = emleMethod + if "alphaMode" in args: + emleArgs["alpha_mode"] = args["alphaMode"] + + # Create the EMLE model and a PythonForce to invoke it. + + model = EMLE(model=modelPath, cutoff=emleCutoff, switch_width=emleSwitchWidth, device=device, dtype=dtype, **emleArgs) + energyScale = (1.0 * unit.hartree / unit.item).value_in_unit(unit.kilojoule_per_mole) + emleForce = openmm.PythonForce(partial( + _computeEMLE, + atomicNumbers=atomicNumbers, + mlCharge=mlChargeRounded, + mmCharges=mmCharges, + mlIndices=mlIndices, + mmIndices=mmIndices, + periodic=periodic, + device=device, + dtype=dtype, + model=model, + energyScale=energyScale, + )) + emleForce.setForceGroup(forceGroup) + emleForce.setUsesPeriodicBoundaryConditions(periodic) + + if interpolate: + interpolator = utilities.InterpolationHelper() + interpolator.addMLPotentialTerms(potential, topology, atoms, forceGroup, **args) + interpolator.addMLTerm(emleForce) + interpolator.addMMBondedTerms(system, topology, atoms) + interpolator.setupNonbonded(newSystem, system) + interpolator.setupInterpolation(newSystem) + + else: + potential.addForces(topology, newSystem, atoms, forceGroup, **args) + newSystem.addForce(emleForce) + + return newSystem + +def _computeEMLE(state, atomicNumbers, mlCharge, mmCharges, mlIndices, mmIndices, periodic, device, dtype, model, energyScale): + import torch + + positions = state.getPositions(asNumpy=True).value_in_unit(unit.angstrom) + positionsTensor = torch.tensor(positions, dtype=dtype, device=device, requires_grad=True) + + if periodic: + cell = state.getPeriodicBoxVectors(asNumpy=True).value_in_unit(unit.angstrom) + cellTensor = torch.tensor(cell, dtype=dtype, device=device) + else: + cellTensor = None + + energy = energyScale * model(atomicNumbers, mmCharges, positionsTensor[mlIndices], positionsTensor[mmIndices], cellTensor, mlCharge, preprocess=True, use_switching_function=True) + energy = energy.sum() + # For unknown reasons, retain_graph=True appears necessary when calling EMLE + # even though we are only calling backward() one time. + energy.backward(retain_graph=True) + return energy.item(), (-positionsTensor.grad).numpy(force=True) diff --git a/setup.py b/setup.py index c0f529a..1344f96 100644 --- a/setup.py +++ b/setup.py @@ -84,6 +84,8 @@ ], 'openmmml.embeddings': [ 'mechanical = openmmml.embeddings.mechanicalembedding:MechanicalEmbeddingFactory', + 'emle-engine = openmmml.embeddings.emleembedding:EMLEEmbeddingFactory', + 'emle = openmmml.embeddings.emleembedding:EMLEEmbeddingFactory', ] } ) diff --git a/test/TestEMLEEmbedding.py b/test/TestEMLEEmbedding.py new file mode 100644 index 0000000..46fedb1 --- /dev/null +++ b/test/TestEMLEEmbedding.py @@ -0,0 +1,94 @@ +import numpy as np +import openmm +import openmm.app +import openmm.unit +import os +import pytest + +from openmmml import MLPotential + +emle = pytest.importorskip("emle", reason="emle is not installed") +mace = pytest.importorskip("mace", reason="mace is not installed") +platform_ints = range(openmm.Platform.getNumPlatforms()) +# Get the path to the test data +test_data_dir = os.path.join(os.path.dirname(os.path.abspath(__file__)), "data") + +atol = 0.05 + +@pytest.mark.parametrize("platform_int", list(platform_ints)) +class TestEMLEEmbedding: + + @pytest.mark.parametrize("interpolate", (False, True)) + @pytest.mark.parametrize("periodic", (False, True)) + def testEmbedding(self, platform_int, interpolate, periodic): + pdb = openmm.app.PDBFile(os.path.join(test_data_dir, "alanine-dipeptide", "alanine-dipeptide-explicit.pdb")) + + subset = [atom.index for atom in pdb.topology.atoms() if atom.residue.chain.index == 0] + + mm_force_field = openmm.app.ForceField("amber19-all.xml", "amber19/tip3pfb.xml") + ml_potential = MLPotential("mace-off23-small") + mm_system = mm_force_field.createSystem(pdb.topology, nonbondedMethod=openmm.app.PME if periodic else openmm.app.NoCutoff) + mixed_system = ml_potential.createMixedSystem( + pdb.topology, + mm_system, + subset, + embedding="emle", + interpolate=interpolate, + cutoffDistance=0.75 * openmm.unit.nanometer, + switchingDistance=0.6 * openmm.unit.nanometer, + precision="double", + ) + + platform = openmm.Platform.getPlatform(platform_int) + mm_context = openmm.Context(mm_system, openmm.VerletIntegrator(0.001), platform) + mixed_context = openmm.Context(mixed_system, openmm.VerletIntegrator(0.001), platform) + + mm_context.setPositions(pdb.positions) + mixed_context.setPositions(pdb.positions) + + mm_energy = mm_context.getState(energy=True).getPotentialEnergy().value_in_unit(openmm.unit.kilojoule_per_mole) + + # Reference energies are computed with Sire-EMLE + if periodic: + expected_energy = -33863.30924698441 + else: + expected_energy = -33713.577094726454 + + if interpolate: + for lambda_value in (0.0, 0.25, 0.5, 0.75, 1.0): + mixed_context.setParameter("lambda_interpolate", lambda_value) + mixed_energy = mixed_context.getState(energy=True).getPotentialEnergy().value_in_unit(openmm.unit.kilojoule_per_mole) + assert np.isclose(mixed_energy, expected_energy * lambda_value + mm_energy * (1 - lambda_value), rtol=0, atol=atol) + + else: + mixed_energy = mixed_context.getState(energy=True).getPotentialEnergy().value_in_unit(openmm.unit.kilojoule_per_mole) + assert np.isclose(mixed_energy, expected_energy, rtol=0, atol=atol) + + @pytest.mark.parametrize("periodic", (False, True)) + def testDefaultCutoff(self, platform_int, periodic): + # Ensure that EMLE works without cutoff/switching distances specified. + pdb = openmm.app.PDBFile(os.path.join(test_data_dir, "alanine-dipeptide", "alanine-dipeptide-explicit.pdb")) + subset = [atom.index for atom in pdb.topology.atoms() if atom.residue.chain.index == 0] + mm_force_field = openmm.app.ForceField("amber19-all.xml", "amber19/tip3pfb.xml") + ml_potential = MLPotential("mace-off23-small") + mm_system = mm_force_field.createSystem(pdb.topology, nonbondedMethod=openmm.app.PME if periodic else openmm.app.NoCutoff) + mixed_system = ml_potential.createMixedSystem(pdb.topology, mm_system, subset, embedding="emle") + platform = openmm.Platform.getPlatform(platform_int) + mixed_context = openmm.Context(mixed_system, openmm.VerletIntegrator(0.001), platform) + mixed_context.setPositions(pdb.positions) + mixed_context.getState(energy=True).getPotentialEnergy() + + @pytest.mark.parametrize("method", ("electrostatic", "mechanical", "nonpol")) + @pytest.mark.parametrize("mode", ("fixed", "flexible")) + def testEMLEOptions(self, platform_int, method, mode): + # Ensure that EMLE works with custom method and alphaMode set. + pdb = openmm.app.PDBFile(os.path.join(test_data_dir, "alanine-dipeptide", "alanine-dipeptide-explicit.pdb")) + subset = [atom.index for atom in pdb.topology.atoms() if atom.residue.chain.index == 0] + mm_force_field = openmm.app.ForceField("amber19-all.xml", "amber19/tip3pfb.xml") + ml_potential = MLPotential("mace-off23-small") + mm_system = mm_force_field.createSystem(pdb.topology, nonbondedMethod=openmm.app.PME) + mixed_system = ml_potential.createMixedSystem(pdb.topology, mm_system, subset, embedding="emle", method=method, alphaMode=mode) + platform = openmm.Platform.getPlatform(platform_int) + mixed_context = openmm.Context(mixed_system, openmm.VerletIntegrator(0.001), platform) + mixed_context.setPositions(pdb.positions) + mixed_context.getState(energy=True).getPotentialEnergy() diff --git 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HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH HOH +HOH HOH HOH HOH HOH HOH HOH 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+ 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +%FLAG IPOL +%FORMAT(1I8) + 0 diff --git a/test/data/alanine-dipeptide/make_sire_topology.py b/test/data/alanine-dipeptide/make_sire_topology.py new file mode 100644 index 0000000..3215c48 --- /dev/null +++ b/test/data/alanine-dipeptide/make_sire_topology.py @@ -0,0 +1,18 @@ +# This script generates input files for SIRE, needed for EMLE reference energies + +import openmm.app +import parmed + +pdb = openmm.app.PDBFile("alanine-dipeptide-explicit.pdb") + +mm_force_field = openmm.app.ForceField("amber19-all.xml", "amber19/tip3pfb.xml") +mm_system = mm_force_field.createSystem( + pdb.topology, nonbondedMethod=openmm.app.PME, constraints=None, rigidWater=False +) + +struct = parmed.openmm.load_topology(pdb.topology, mm_system, xyz=pdb.positions) +# Remove CMAP correction terms, which Sire does not support. +struct.cmaps = parmed.structure.TrackedList() +struct.cmap_types = parmed.structure.TrackedList() +struct.save("alanine-dipeptide-explicit.prmtop", overwrite=True) +struct.save("alanine-dipeptide-explicit.inpcrd", overwrite=True) diff --git a/test/data/emle_energies.py b/test/data/emle_energies.py new file mode 100644 index 0000000..3514c34 --- /dev/null +++ b/test/data/emle_energies.py @@ -0,0 +1,97 @@ +# This script computes reference energies for EMLE using Sire. + +import os + +import openmm +import openmm.app +import openmm.unit as unit +import openmmml +import torch +from emle.models import EMLE + +import sire as sr + +data_dir = os.path.join(os.path.dirname(os.path.abspath(__file__)), "alanine-dipeptide") +pdb = openmm.app.PDBFile(os.path.join(data_dir, "alanine-dipeptide-explicit.pdb")) + +chains = list(pdb.topology.chains()) +ml_atoms = [atom.index for atom in chains[0].atoms()] + +cutoff = 7.5 +switch_width = 0.2 +model = EMLE( + cutoff=cutoff, + switch_width=switch_width, + dtype=torch.float32, + device=torch.device("cpu"), +) + +for periodic in (True, False): + # Make a mixed system with OpenMM-ML using mechanical embedding. + + mm_force_field = openmm.app.ForceField("amber19-all.xml", "amber19/tip3pfb.xml") + mm_system = mm_force_field.createSystem( + pdb.topology, + nonbondedMethod=openmm.app.PME if periodic else openmm.app.NoCutoff, + ) + ml_system = openmmml.MLPotential("mace-off23-small").createMixedSystem( + pdb.topology, mm_system, ml_atoms + ) + + # Zero out the ML charges and compute the ML/MM energy without the electrosttaics. + + for i_force, force in enumerate(ml_system.getForces()): + if isinstance(force, openmm.NonbondedForce): + for i in ml_atoms: + _, sigma, epsilon = force.getParticleParameters(i) + force.setParticleParameters(i, 0, sigma, epsilon) + + context = openmm.Context( + ml_system, + openmm.VerletIntegrator(0.001), + openmm.Platform.getPlatform("Reference"), + ) + context.setPositions(pdb.positions) + mechanical_energy = ( + context.getState(getEnergy=True) + .getPotentialEnergy() + .value_in_unit(unit.kilojoule_per_mole) + ) + + # Get the EMLE electrostatic embedding energy from a Sire QM/MM engine. + + mols = sr.load( + os.path.join(data_dir, "alanine-dipeptide-explicit.prmtop"), + os.path.join(data_dir, "alanine-dipeptide-explicit.inpcrd"), + ) + + qm_mols, engine = sr.qm.emle( + mols, + ml_atoms, + model, + cutoff=f"{cutoff}A", + neighbour_list_frequency=0, + switch_width=switch_width, + ) + + d = qm_mols.dynamics( + timestep="1fs", + constraint="none", + platform="cpu", + qm_engine=engine, + lambda_interpolate=1.0, + vacuum=not periodic, + ) + sire_context = d._d._omm_mols + + qm_forces = [ + f for f in sire_context.getSystem().getForces() if "QMForce" in f.getName() + ] + assert len(qm_forces) == 1, "Could not find the QM force in the OpenMM system" + qm_force = qm_forces[0] + + state = sire_context.getState(getEnergy=True, groups={qm_force.getForceGroup()}) + embedding_energy = state.getPotentialEnergy().value_in_unit(unit.kilojoule_per_mole) + + label = "periodic" if periodic else "non-periodic" + print(f"alanine-dipeptide ({label}): {mechanical_energy + embedding_energy}")