GUTS

Molecular processes such as chemical reactions and biological transitions often occur on time scales far too long to be captured with standard computer simulations. This limits our ability to address key questions, from energy conversion to drug design. Path sampling algorithms make it possible to reach these longer time scales. Until now, such algorithms have been developed at various research institutions, but a coordinated effort with a shared code base is needed to accelerate progress. With our successful application to the eScience Center–Lorentz competition, we took the first steps by establishing both a code base and a consortium: the Grand Unified Trajectory Sampling (GUTS) project. This Open eScience Call allows us to continue this collaborative effort. We will launch powerful path sampling methods that exploit high-performance computing, and, together with software engineers of the eScience Center, create robust, user-friendly tools that enable new insights in chemistry, biology, and materials science.