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Molecular Dynamics made simple

The toolbox for molecular dynamics

Software to cover every step of the simulation process.

ACEMD platform includes:

ACEMD: As fast as possible molecular dynamics

Easy to install: conda install -c conda-forge -c acellera acemd3

"Until and unless other suites emerge that are as GPU-enabled, the ideal simulation technology at present is ACEMD on GPUs." [1]

ACEMD offers:

  • Speed: Designed and engineered with simulation speed in mind.
  • Suited for drug discovery: It has been used to study protein-ligand binding, conduct small virtual screening campaigns or sample structural changes in large proteins.
  • Plumed integration: Run metadynamics with its PLUMED plugin.
  • Technical support: Our team's expertise is just one click away.
  • Extensive documentation: Available here
  • FREE: Running ACEMD in just one GPU is free for all.

  1. Godwin, R. C., Melvin, R., & Salsbury, F. R. (2015). Molecular Dynamics Simulations and Computer-Aided Drug Discovery (pp. 1–30).

Extensive benchmarking

We have tested ACEMD on a wide variety of scenarios (system size, GPUS, force fields) to give you a complete picture of its capabilities.


  • ACEMD has provided a significant boost in performance, even a single GPU card out performs several hundred CPU-cores. With 10 cards we can easily generate microsecond level sampling in a few days.

  • ACEMD is an admirable molecular dynamics tool that clearly holds its promises.

  • Acellera and ACEMD afforded us a straightforward new tool based on its amazing MD engine performance capable to exploit fully the latest GPU hardwares. It can be easily plugged to extra codes for a maximal versatility and no doubts remains on its usefulness for an atomic scale interpretation of biomolecular NMR data and its specific spectroscopic time-scales.

  • ACEMD is without any doubt a versatile program that exploit the full potential of MD simulations, using cost-effective hardware solutions, that can be adapted to every Molecular Modeling laboratory needs.

  • The combination between ACEMD and a single GTX-780 helped us to understand discrete events happening between two metastable intermediates. The combination of MD simulations and experimental data was key to achieve our goal.

  • Until and unless other suites emerge that are as GPU-enabled, the ideal simulation technology at present is ACEMD on GPUs.

HTMD: Python meets molecular dynamics

A powerful, open-source Python library for computational chemistry and structural biology.

with HTMD, you can:

  • Manipulate molecules: Perform all kinds of operations to your molecules with a couple of functions.
  • Run molecular dynamics: Prepare, build, run and analyze simulations trough its integration with ACEMD.
  • Benefit from our experience: Documentation and tutorials available at

Parameterize: Adding small molecules to the mix

While forcefield parameters are readily available for proteins, parameters for small molecules need to be computed.

Parameterize is a force field parameterization tool. Get your parameters in a couple of steps:

  1. Input your molecule as .mol2 or .sdf file
  2. Choose between forcefields
  3. Choose between quantum, machine-learning or heuristic-based rules to compute parameters
  4. Done! You will get a .frcmod file as output

Online GUI available at PlayMolecule. Extensive documentation can be found here.

alejandroACEMD Platform