Atomistic simulation requires three things: knowledge of the science, compute-efficient implementation of simulations, and accessible interfaces to the…
Atomistic simulation requires three things: knowledge of the science, compute-efficient implementation of simulations, and accessible interfaces to the simulation stack. The first remains the researcher’s domain, as no tool substitutes for knowing what to simulate or recognizing a physically meaningful result. NVIDIA ALCHEMI Toolkit, introduced earlier this year, has dramatically reduced the…