Desmond: High-Performance Molecular Dynamics Simulations for Materials Analysis and Optimization Molecular dynamics (MD) simulations can provide critical insight into the structure and dynamics associated with materials performance for diverse applications enabling advanced technologies. Condensed phase chemical systems can have equilibration and correlation timescales that are computationally demanding to simulate, posing a practical bottleneck for applying MD techniques for materials simulation in academic, industrial, and government labs. The combination of a highperformance MD code, together with continuously advancing computer hardware technologies, can make atomistic simulations for complex chemical systems tractable in modest time scales, expanding the adoption and impact of MD simulations for materials science. Desmond (created by D. Shaw Research) provides an unprecedented combination of parallel scalability, simulation throughput, and scientific accuracy.

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