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Generate a set of systems for performance evaluation #11

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IAlibay opened this issue Nov 16, 2023 · 1 comment
Open

Generate a set of systems for performance evaluation #11

IAlibay opened this issue Nov 16, 2023 · 1 comment

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@IAlibay
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IAlibay commented Nov 16, 2023

Based on the PLB systems, we should try to pick a range of different protein sizes & transformation types and effectively create a set of benchmark systems where we roughly know the number of atoms (+/- any random number in the water addition step).

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IAlibay commented Nov 16, 2023

This would allow FE users to internally check if their hardware is performing as expected.

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