Deploy espaloma 0.2.0 force field to parametrize your MM system

Pretrained espaloma force field could be deployed on arbitrary small molecule systems in a few lines:

# imports
import os
import torch
import espaloma as esp

# grab pretrained model
if not os.path.exists(""):

# define or load a molecule of interest via the Open Force Field toolkit
from openff.toolkit.topology import Molecule
molecule = Molecule.from_smiles("CN1C=NC2=C1C(=O)N(C(=O)N2C)C")

# create an Espaloma Graph object to represent the molecule of interest
molecule_graph = esp.Graph(molecule)

# apply a trained espaloma model to assign parameters
espaloma_model = torch.load("")

# create an OpenMM System for the specified molecule
openmm_system = esp.graphs.deploy.openmm_system_from_graph(molecule_graph)