ACEMD

ACEMD® is a comprehensive software framework for molecular dynamics-based discovery, developed by Acellera. Originally the first biomolecular simulation code to run on GPUs, ACEMD has since 2020 joined forces with OpenMM to deliver a suite of advanced molecular dynamics tools targeting computational chemists, structural biologists, and drug discovery researchers. The platform is suited for both academic non-profit research and commercial applications.

The ACEMD® Toolkit brings together multiple integrated components: the ACEMD and OpenMM simulation engines, the HTMD high-throughput molecular dynamics Python framework, and TorchMD and TorchMD-Net for machine learning-enhanced molecular dynamics. Together, these tools form a powerful ecosystem for running, managing, and analysing molecular simulations at scale.

ACEMD Engine Capabilities

• GPU-accelerated performance: Built on the popular open-source OpenMM engine, ACEMD is designed and engineered for maximum simulation speed, enabling ultra-fast molecular dynamics simulations.
• Metadynamics integration: Supports metadynamics through integration with the PLUMED plugin and OpenMM, expanding the range of enhanced sampling techniques available to researchers.
• Drug discovery applications: Suited for studying protein-ligand binding, conducting small virtual screening campaigns, and sampling structural changes in large proteins.
• Support and documentation: Technical support is readily accessible, with comprehensive documentation available through Acellera's software portal.
• Flexible licensing: Several components of the ACEMD platform are free for non-profit research use, with commercial licenses available for other applications.

HTMD: High-Throughput Molecular Dynamics Framework

• A powerful, open-source Python library designed for computational chemistry and structural biology workflows.
• Molecule manipulation: Enables a wide range of molecular operations using a concise set of functions.
• End-to-end simulation workflow: Supports preparation, building, running, and analysis of molecular dynamics simulations through its integration with ACEMD.
• Community resources: Extensive documentation and tutorials are available at software.acellera.com, and the full source code is accessible via Acellera's GitHub repository.

TorchMD: Differentiable Chemistry and Biology

• Provides a simple-to-use API for performing molecular dynamics simulations using PyTorch, enabling rapid research in force-field development.
• Allows seamless integration of neural network potentials (NNPs) into molecular dynamics workflows, leveraging the simplicity and power of PyTorch.
• Has been demonstrated capable of deriving force field parameters from short MD trajectories.
• Supports the creation of coarse-grained models for arbitrary proteins using neural network potentials.

The ACEMD® Toolkit is accessible to non-profit researchers at no cost for several of its components, while commercial licenses are available for industry users. Documentation, tutorials, and source code are provided through Acellera's software portal and GitHub, ensuring researchers have the resources needed to integrate the platform into their discovery workflows.