TeraChem

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Fri Mar 29 2019 - 18:29:18 CDT

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Has anyone tried using TeraChem with NAMD for QMMM? They use GPUs, which some of their benchmarking showed 43x faster SCF calculations for about the same size QM region as I have. Anyone seen anything comparable to scalability with TeraChem and NAMD?

Kelly L. McGuire

PhD Candidate

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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