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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
The text was updated successfully, but these errors were encountered:
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
The text was updated successfully, but these errors were encountered: