OpenMM ASE Calculator

This repository provides an implementation of an OpenMM calculator for the Atomic Simulation Environment (ASE) package. It enables seamless integration of OpenMM's Contexts with ASE's tools.

Installation

This calculator can be installed via pip. Within this repository, simply run:

pip install -e .

Implemented Properties

The calculator currently supports the following properties:

• Energies
• Forces

Quick Start

To use the OpenMM ASE calculator, you'll need an Atoms object and an OpenMM Context. A utility function, openmm_topology_to_ase_atoms, is available to convert an OpenMM Topology into an ASE Atoms object.

Here's a simple example of setting up the calculator:

from openmm_ase import OpenMMCalculator, openmm_topology_to_ase_atoms

# Convert OpenMM Topology to ASE Atoms
atoms = openmm_topology_to_ase_atoms(pdb.topology, pdb.positions)

# Create and assign the OpenMM calculator
calc = OpenMMCalculator(atoms, context=simulation.context)
atoms.calc = calc

References

1. OpenMM documentation: http://docs.openmm.org/latest/userguide/
2. OpenMM repository: https://github.com/openmm/openmm
3. ASE documentation: https://wiki.fysik.dtu.dk/ase/
4. ASE repository: https://gitlab.com/ase/