ACEMD® Toolkit
A Software Framework For Molecular Dynamics-Based Discovery
The ACEMD molecular simulation engine was the first biomolecular code to run on GPUs. Since 2020, ACEMD and OpenMM joined forces to innovate and deliver the most advanced molecular dynamics tools. The platform includes:
ACEMD and OpenMM engines
HTMD, high-throughput molecular dynamics Python framework
TorchMD and TorchMD-Net for ML-enhanced molecular dynamics
ACEMD ENGINE
GPU-based High Performance Molecular Dynamics
Based on the popular open-source OpenMM engine, ACEMD runs ultra-fast molecular dynamics simulations:
Speed: Designed and engineered for maximum simulation speed.
Integration: Metadynamics with PLUMED plugin and OpenMM.
Technical support is a click away and documentation available here.
Suited for drug discovery
Used to study protein-ligand binding, conduct small virtual screening campaigns or sample structural changes in large proteins.
Free for non-profit research
Several components of. the ACEMD platform are free for non-profit use. Commercial licenses are available for other uses. Check our software.
HTMD
The Ecosystem for High-throughput Molecular Dynamics
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.
TorchMD
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 proven capable of:
Deriving force field parameters from a short MD trajectory.
Creating a coarse-grained model for an arbitrary protein using NNPs.
