Lightning Talk

Molydyn Atlas: A Tool for Rapid Polymer Modelling in LAMMPS

Matthew Bone
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In order for chemical modelling to see widespread use within materials science more must be done to lower the barrier to entry to simulation. Polymer modelling tools have matured over recent years with functions like fix bond/react in LAMMPS highlighting how advanced tools can greatly simplify the challenge of preparing polymer models. Molydyn is contributing to these developments with the Atlas platform, a cloud based web-platform designed to be accessible to chemists without computational chemistry training. This means lab orientated chemists can utilise simulated data to support development of new polymers, and beginners to computational chemistry can overcome initial hurdles quickly to begin learning more important simulation concepts. Atlas is continuing to expand its capabilities by validation against laboratory data and is working to address the simulation needs of the broader chemical industry. Using LAMMPS as the foundation technology we believe we can bring more simulation technology to industry and support the education of the next generation of computational chemists.