In drug discovery, approaches based on the so-called classical force field have been routinely used and considered useful. However, it is also widely recognized that some important physics are missing in the force field models, resulting in limited applicability. For example, force field models do not provide accurate predictions when comparing two molecules with different formal charges…
]]>The new hardware developments in NVIDIA Grace Hopper Superchip systems enable some dramatic changes to the way developers approach GPU programming. Most notably, the bidirectional, high-bandwidth, and cache-coherent connection between CPU and GPU memory means that the user can develop their application for both processors while using a single, unified address space.
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