The toolbox for molecular dynamics
Software to cover every step of the simulation process.
ACEMD platform includes:
- ACEMD: Acellera's engine to run 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.
ACEMD: As fast as possible molecular dynamics
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." 
- 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.
- Godwin, R. C., Melvin, R., & Salsbury, F. R. (2015). Molecular Dynamics Simulations and Computer-Aided Drug Discovery (pp. 1–30). https://doi.org/10.1007/7653_2015_41
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 software.acellera.com.
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:
- Input your molecule as .mol2 or .sdf file
- Choose between forcefields
- Choose between quantum, machine-learning or heuristic-based rules to compute parameters
- Done! You will get a .frcmod file as output