The Toolbox for Molecular Dynamics

Software to cover every step of the simulation process.

The platform includes:

  • ACEMD: Acellera’s engine for running molecular dynamics simulations. Over 750 citations.
  • HTMD: Build your system, simulate it, and analyze your trajectories with a handful of Python lines.
  • Parameterize: Obtain accurate force-field parameters for your small molecules.
  • Metrocubo (optional): Acellera’s GPU-based supercomputer of desktop size. Specially designed to run MD, with latest ACEMD version installed.

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

Godwin, R. C., Melvin, R., & Salsbury, F. R.

Molecular Dynamics Simulations and Computer-Aided Drug Discovery (pp. 1–30). https://doi.org/10.1007/7653_2015_41


As fast as possible Molecular Dynamics

  • Technical support: Our team’s expertise is just one click away.
  • Extensive documentation: Available here
  • Easy to install: conda install -c conda-forge -c acellera acemd3
  • FREE: Running ACEMD in just one GPU is free for all.


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

  • Manipulate molecules: Perform all kinds of operations to your molecules with a couple of functions.
  • Run molecular dynamics: Prepare, build, run and analyze simulations through its integration with ACEMD.
  • Benefit from our experience: Documentation and tutorials available at  software.acellera.com. Full source code available at our Github repo.


Adding small molecules to the mix

While forcefield parameters are readily available for proteins, parameters for small molecules must be computed. Parameterize is Acellera’s force field parameterization tool, which works in 4 easy steps:

  1. Input your molecule as a .mol2 or .sdf file.
  2. Choose between forcefields.
  3. Choose between quantum, machine-learning or heuristic-based rules to compute parameters.
  4. Done! Get your results in the form of a .frcmod file.

Extensive documentation can be found here, while an online GUI is available at PlayMolecule.


The framework for differentiable chemistry and biology

TorchMD provides a simple to use API for performing molecular dynamics using PyTorch. This enables researchers to more rapidly do research in force-field development as well as integrate seamlessly neural network potentials (NNPs) into the dynamics, with the simplicity and power of PyTorch.

TorchMD has already been shown to be capable of:

  • Deriving force field parameters from a short MD trajectory.
  • Creating a coarse-grained model for an arbitrary protein using NNPs.


The desktop-size supercomputer

Loaded with modern GPUs and the latest version of ACEMD, Metrocubo can run at full GPU loads for extended periods of time uninterrupted. Metrocubo hardware is available for purchase worldwide.


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