Software Engineering in and for the Molecular Sciences | AIChE

Software Engineering in and for the Molecular Sciences


Sampath, J., University of Florida


Monroe, J., University of Arkansas

This session showcases projects where developments in coding, compilers, collaboration, or containers have advanced the science of molecular simulation. As simulations leverage increasingly complex software stacks, the work building and distributing software for many architectures is becoming more important for reproducibility and performance. We encourage submissions describing practices that enable molecular simulations to be run, deployed, or analyzed more quickly and reliably. This includes stories of continuous integration, new libraries or plugins, compiler optimizations, regular developer meetings, and new algorithm development.


9:05 AM


Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.


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