ACEMD and OpenMM
GPU molecular dynamics engines behind the same simulation stack.
ACEMD® Toolkit · the simulation ecosystem
Build, run and analyse molecular simulations in Python.
ACEMD Toolkit brings together the engines and Python components used to prepare systems, run molecular simulations and analyse what comes back. It is for teams that already know which simulations they want.
Exact boundary
The toolkit supplies molecular simulation infrastructure. It does not decide which hypothesis to test or interpret the result as a program decision.
What a licence covers
512 GPUs one site
Unlimited seats
01 The toolkit
One ecosystem, several simulation layers.
HTMD and MoleculeKit
Build systems, manage simulation workflows and analyse trajectories in Python.
TorchMD and TorchMD-Net
Molecular dynamics and machine learned potentials in PyTorch.
AceFF and PLUMED
Machine learned force fields and enhanced sampling for molecular simulation.
02 Code and licence
Public Python with defined commercial rights.
Much of the Python ecosystem is available as public source, but it is not distributed under one permissive licence. The ACEMD engine is closed, HTMD Community Edition is available for not for profit work, and supporting projects carry their own terms.
Commercial teams licence the applicable toolkit components, the proprietary engine and support as one defined deployment.
Commercial use
Tell us what you need to simulate.
We will identify the toolkit components and licence boundary that fit your work.
Discuss a commercial licence