GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
Description OpenMM is a library which provides tools for modern molecular modeling simulation. As a library it can be hooked into any code, allowing that code to do molecular modeling with minimal extra coding. Moreover, OpenMM has a strong emphasis on hardware acceleration, thus providing not just a consistent API, but much greater performance than what one could get from just about any other code available.
Simulating molecular motions provides researchers with information critical to designing vaccines and working on preventing diseases such as Alzheimer’s and Parkinson’s. But, until recently, researchers needed supercomputers or clusters to run molecular simulations. Now, reports ScienceDaily, a new open source application developed at Stanford University is making it possible to do complex simulations on desktop computers - faster than ever before.