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TACC Simulations Investigate Molecular Movement in Real-time

Atoms are in constant motion, making slight position adjustments in timescales that start in femtoseconds. Over at TACC, Monica Kortsha writes that researchers are using supercomputers to investigate molecular movement in the time scale that they actually occur.

Milestoning, an algorithm developed by UT researcher Ron Elber, is the ultimate timekeeper. By breaking the movements of molecules into discrete patches of shorter time that can be pieced back together, Elber creates computer simulations that investigate molecular movement in the time scale that they actually occur, whether that happens to be milliseconds or hours. Resources at the Texas Advanced Computing Center (TACC) were indispensable to Elber. He used the parallel capabilities of Lonestar and Stampede to calculate thousands of potential molecular trajectories between the milestones. “Simply put, TACC resources made these calculations possible.”

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