Enabling Cross-Domain Collaboration in Molecular Dynamics Workflows

Molecular dynamics (MD) simulation is used increasingly often for materials design to reduce the costs associated with the pure experimental approach. Complex MD simulations are, however, notoriously hard to set up. It requires expertise in several distinct areas, including the peculiarities of a particular simulator tool, the chemical properties of the family of materials being studied, as well as in general C/C++ or Python programming. In this paper, we describe how MetaMDS, a web-based collaborative environment, allows experts of different domains to work together to create building blocks of MD simulations. These building blocks, capturing domain-specific knowledge at various levels of abstraction, are stored in a repository, and are shared with other users, who can reuse them to build complex simulation workflows. This approach has the potential to boost productivity in chemical and materials science research through separating concerns and promoting reuse in MD workflows. Keywords–Simulation; Metaprogramming; Online collaboration; Programming abstractions.