From Games and Films to Molecular Simulation and Design

AbstractThis paper describes our experience at Autodesk Research in repurposing Nucleus, a physics engine included in a computer graphics software package called Autodesk Maya to create order instead of naturally looking chaos. Since our intention is not to animate molecular interactions but to get to a state closer to simulation, our work focused on the local inter-particle interactions such as those represented by Lennard-Jones potentials from which an emergent behavior unfolds. Preliminary tests were able to qualitatively reproduce four basic segregation phases for an AmBn style diblock copolymer system. We believe these are promising results since 1) they help to open a wider door to repurpose computational resources invested in games and films into the advancement of science, 2) they show the ability to easily create different levels of sophistication and consequent accuracy, all this within a single platform, which points to the potential democratization of molecular simulation and design to a larger number of scientists and would-be-scientists and engineers.

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