Molecular Dynamics made simple
What is it?
ACEMD Platform is a complete and fast solution package, designed to run and analyze your molecular dynamics (MD) simulations. It includes ACEMD, Parameterize and HTMD packages. ACEMD is the MD engine that runs the simulation, Parameterize is a force field parameterization tool for small molecules and HTMD is a Python package that you can use to create systems, prepare them and, once ACEMD has finished simulating those systems, analyze their trajectories.
ACEMD: A GPU-ACCELERATED MD ENGINE
ACEMD is the next generation molecular dynamic simulation engine. It is designed to accelerate drug discovery process by providing all necessary capabilities for biomolecular simulations. It leverages the latest computing technologies, such as GPUs, and state-of-the-art computational libraries to provide outstanding simulation speed.
- Quick to install and simple to use
- Standard algorithms for biomolecular simulations
- Documented and tested code with technical support
- High performance on GPUs
- Integrated with HTMD for system preparation, simulation, and analysis from Python
- Widely used for research (600+ citations in scientific literature)
HTMD: A Python package to manipulate molecules
HTMD is a unique, molecular-specific, programmable environment to prepare, handle, simulate, visualize and analyze molecular systems. HTMD is written in Python, in order to allow scientists to easily extend it to their needs and use it in combination with their favorite Python libraries. With HTMD, it is possible to perform very complex protocols with just a few lines of code. With a single script, you can plan an entire computational experiment, starting with the preparation of the molecular structures and finishing with the analysis of its simulation, including calculating Markov state models, kinetic rates, affinities and binding pathways.