OpenMM
A high-performance toolkit for molecular simulation
OpenMM is a library-first MD engine designed for extensibility and GPU performance. Its Python API makes it a favourite for custom force fields and machine-learning potentials.
Example
1from openmm.app import *2from openmm import *3from openmm.unit import *4pdb = PDBFile('input.pdb')5ff = ForceField('amber14-all.xml', 'amber14/tip3p.xml')6system = ff.createSystem(pdb.topology, nonbondedMethod=PME)
