The goal of this project is to create a framework for expression and execution of adaptive ensemble molecular simulation algorithms, based on requirements elicited from the molecular dynamics community. The user-facing and developer-facing aspects of this framework are an adaptive ensemble API which is then backed by a capable runtime layer that can execute on production-scale cyberinfrastructure.

Our framework design is grounded in both the application science and methods development communities and is designed as a community code. This effort is linked to driving scientific applications with very long time scales in biophysics, materials science, chemistry, and chemical engineering from the PIs’ laboratories and others in the molecular simulation community.



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