ANTON

ANTON: Molecular Dynamics Simulations

Open-source software for molecular dynamics simulations, computational drug discovery, and high-performance computing

What is ANTON?

ANTON is an open-source software package developed at D. E. Shaw Research for running molecular dynamics (MD) simulations using high-performance specialized supercomputers called Anton machines. It allows researchers to study the dynamics and interactions of biological molecules like proteins and DNA at an atomic level over long timescales (microsecond to millisecond).

Some key features of ANTON include:

• Specifically designed and optimized to run on Anton supercomputers
• Achieves orders of magnitude increase in simulation speed and size compared to conventional supercomputers
• Enables unprecedently long MD simulations in the millisecond range
• Provides tools for setting up simulation systems, running production MD, trajectory analysis
• Applicable for protein folding, protein-ligand interactions, drug discovery etc.

While originally developed for proprietary Anton machines, recent efforts have made ANTON compatible to run on other supercomputing platforms as well. It can scale efficiently up to thousands of GPUs or CPUs. The open-source nature, combined with state-of-the-art optimization strategies of ANTON open opportunities for advanced biophysics simulations and computational drug discovery pipelines harnessing the power of supercomputing.

ANTON Features

Official Links