Molecular Dynamics made simple

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

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.

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

Running on a RTX 2080 Ti card with ff99SB force field,
you will get an estimated amount of: 0 ns/day

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.

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.

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

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