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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
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[MISSING] - Block for solvent #329

Open coltonbh opened 2 months ago

coltonbh commented 2 months ago

Hi. I have reviewed the docs here https://crest-lab.github.io/crest-docs/page/documentation/inputfiles.html.

In what block would implicit solvent information go? I.e., where would I put the gbsa or alpb values seen here https://crest-lab.github.io/crest-docs/page/documentation/keywords.html#level-of-theory-options in a .toml file? And what are the possible values for these solvents? The documentation points us to the xtb docs; however, my understanding is that tblite has replaced xtb. Does it share the same values (i.e., THF==13)?

Trying to get CREST working with implicit solvents :)

Thanks!

pprcht commented 2 months ago

Hi, it goes into the [[calculation.level]] block like here https://crest-lab.github.io/crest-docs/page/documentation/inputfiles_examples.html#geometry-optimization-custom

You are right, tblite has been replacing xtb for the newer implementations. Unfortunately I have to point out #312, meaning only gfn0 and gfnff work properly with alpb at the moment. It is something that probably has to be fixed from the tblite development side. You can still revert to the xtb version with --legacy flag and the old command line settings rather than the toml input.

coltonbh commented 2 months ago

So can I use the full suit of gfnx methods with the gbsa solvent? And where can I find the list/names of the solvents it supports? I.e., is 13 THF like in xtb? I think these were previously stored in the xtb.utils.Solvent Enum. Are these the same solvent keys we can use in CREST powered by tblite?

Thanks!

pprcht commented 2 months ago

So can I use the full suit of gfnx methods with the gbsa solvent?

Technically yes, practically no (if using tblite). Results for GFN1 and GFN2-xTB will be wrong. The legacy version directly calls xtb, so there it doesn't matter.

The solvents are not enumerated, you have to refer to them by name. They are the same as in xtb

coltonbh commented 2 months ago

Great thanks! I'll watch #312 and look forward to a fix! Would like to use the solvents within the tblite framework for sure :)

Leaving this open until info on solvents is added to the documentation. I'm tied up for a bit but can try to make the contribution in a few weeks, otherwise if you can great! Feels like an important piece of info :)

Thanks for the quick responses!