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A project (and object) for storing, manipulating, and converting molecular mechanics data.
Recent versions of the OpenFF Toolkit (0.11.0+) install Interchange by default through its conda package.
Interchange can also be installed manually via conda:
$ conda install openff-interchange -c conda-forgeThe Iterchange object serves primarily as a container object for parametrized data. It can currently take in SMIRNOFF or Foyer force fields
and chemical topologies prepared via the OpenFF Toolkit. The resulting object stores parametrized data and provides APIs for export to common formats.
from openff.toolkit import ForceField, Molecule
from openff.units import unit
from openff.interchange import Interchange
# Use the OpenFF Toolkit to generate a molecule object from a SMILES pattern
molecule = Molecule.from_smiles("CCO")
# Generate a conformer to be used as atomic coordinates
molecule.generate_conformers(n_conformers=1)
# Convert this molecule to a topology
topology = molecule.to_topology()
# Define periodicity via box vectors
topology.box_vectors = unit.Quantity([4, 4, 4], unit.nanometer)
# Load OpenFF 2.0.0 "Sage"
sage = ForceField("openff-2.0.0.offxml")
# Create an Interchange object
out = Interchange.from_smirnoff(force_field=sage, topology=topology)
# Convert the Interchnage object to an OpenMM System
system = out.to_openmm()
# or write to GROMACS files
out.to_gro("out.gro")
out.to_top("out.top")
# or store as JSON
json_blob = out.json()Other examples are available via binder, executable in a web browser without installing anyting on your computer.
For more information, please consult the full documentation.
Please note that this software in an early and experimental state without a stable API or guarantees of long-term stability.
Copyright (c) 2020, Open Force Field Initiative
Project based on the Computational Molecular Science Python Cookiecutter version 1.2.