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Utilizing the GROW results for conducting multiple QCG solvation FE calculations #302

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moabe84 opened this issue May 6, 2024 · 0 comments

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@moabe84
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moabe84 commented May 6, 2024

Hi,
To mitigate the statistical errors inherent in QCG calculations, it's suggested to conduct solvation free energy computations several times and then average the outcomes to minimize uncertainty. I'm wondering if it's possible to run the quantum cluster growth (GROW) step once and use the outputs (in grow directory) to run the ENSEMBLE, CFF, and frequency calculations multiple times. That would help to save some time, I imagine.

Thanks,
Mostafa

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