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Benchmarking setup with CP2K #11

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gravityshouldbenaut opened this issue Jun 2, 2022 · 0 comments

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gravityshouldbenaut commented Jun 2, 2022

CP2K is the quantum modeling framework that is most closely integrated to GROMACS 2022, and thus is a perfect candidate to compare our quantum algorithmic methods of modeling to. In order to this, CP2K must be installed with GROMACS (https://manual.gromacs.org/current/install-guide/index.html#building-with-cp2k-qm-mm-support) and this guide must be followed (https://manual.gromacs.org/current/reference-manual/special/qmmm.html).

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