From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Fri Mar 29 2019 - 18:29:18 CDT
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
Department of Physiology and Developmental Biology
Brigham Young University
Provo, UT 84602
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