Backed by researchers and developers from Stanford University, MSKCC, UPF, and others around the world.
Want a custom force between two atoms? No problem. Write your force expressions in string format, and OpenMM will generate blazing fast code to do just that. No more hand-writing GPU kernels.
OpenMM is optimized for the latest generation of compute hardware, including AMD (via OpenCL) and NVIDIA (via CUDA) GPUs. We also heavily optimize for CPUs using intrinsics.
We strive to make our binaries as portable as possible. We've tested OpenMM on many flavors of Linux, OS X, and even Windows.
from simtk.openmm.app import *
from simtk.openmm import *
from simtk.unit import *
from sys import stdout
pdb = PDBFile('input.pdb')
forcefield = ForceField('amber99sb.xml', 'tip3p.xml')
system = forcefield.createSystem(pdb.topology, nonbondedMethod=PME, nonbondedCutoff=1*nanometer, constraints=HBonds)
integrator = LangevinIntegrator(300*kelvin, 1/picosecond, 0.002*picoseconds)
simulation = Simulation(pdb.topology, system, integrator)
simulation.context.setPositions(pdb.positions)
simulation.minimizeEnergy()
simulation.reporters.append(PDBReporter('output.pdb', 1000))
simulation.reporters.append(StateDataReporter(stdout, 1000, step=True, potentialEnergy=True, temperature=True))
simulation.step(10000)Current Citation
Peter Eastman, Jason Swails, John D. Chodera, Robert T. McGibbon, Yutong Zhao, Kyle A. Beauchamp, Lee-Ping Wang, Andrew C. Simmonett, Matthew P. Harrigan, Chaya D. Stern, Rafal P. Wiewiora, Bernard R. Brooks, Vijay S. Pande. OpenMM 7: Rapid Development of High Performance Algorithms for Molecular Dynamics. PLoS Comput. Biol. 13:e1005659, 2017.A community of researchers and developers supporting OpenMM.
Trusted and used by scientists around the world.
Performance on DHFR measured in ns/day. Details.
| Simulation Type | CUDA (Titan X Pascal) | CUDA (Titan V) | CPU (Core i7-7740X) |
|---|---|---|---|
| Implicit, 2 fs | 927 | 1004 | 9.4 |
| Implicit, 5 fs HMR | 1528 | 1437 | 23.2 |
| Explicit-RF, 2 fs | 626 | 697 | 20.2 |
| Explicit-RF, 5 fs HMR | 1118 | 1071 | 45.6 |
| Explicit-PME, 2 fs | 393 | 419 | 16.5 |
| Explicit-PME, 5 fs HMR | 752 | 785 | 37.9 |