search

crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
198 stars 42 forks source link

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

Open moabe84 opened 4 months ago

moabe84 commented 4 months ago

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

cplett commented 3 weeks ago

Hi, Thank you for the good suggestion. QCG has a restart feature so you could do a grow run, copy the resulting directory with the results, and then rerun QCG with the same command, but this time with the gsolv option. As the grow run might already yield different clusters, performing the growth multiple times might also help to reduce the statistical error.

moabe84 commented 3 weeks ago

That's great! Thanks, I'll give it a go.