Optimized molecular dynamics code
Researchers are looking for new tools to help them handle growing molecular packages, which can span from hundreds to millions of particles.
Molecular dynamics (MD) software simulates the evolution of a system of atoms or other particles over time. A valuable research tool, it is used for a wide variety of applications that include developing new and better therapeutics, designing new materials with better properties, and improving the efficiency of alternative energy devices.
The efficacy of MD is limited when scientists are unable to simulate systems that are large enough or are unable to simulate for sufficient time scales. For this reason, MD is often one of the most important tools at leading supercomputer centers.
Intel continues to advance the capabilities of molecular dynamics (MD) with faster and more power-efficient processors, interconnects, I/O, and software solutions. Scientists need these technologies to solve new and increasingly complex problems, many of which were once beyond their reach. The rewards of such advances are profound, spanning many research fields and helping enhance quality of life around the world.\
Intel works with industry leader experts, commercial and open-source authors to optimize top industry codes. We then help facilitate the release of these changes through the main distributions to maximize industry impact and ensure everyone benefits from the optimization efforts.
Learn about the impact of technology on our lives, enabling simulated computer experiments to help cure diseases.
A suite of programs that allow users to carry out molecular dynamics simulations.
A versatile package used to perform molecular dynamics, using Newtonian equations of motion for systems with hundreds to millions of particles.
A parallel, object-oriented molecular dynamics code designed for high-performance simulation of large biomolecular systems.
An integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale.
A computational chemistry software package that includes quantum chemical and molecular dynamics functionality.