Comments (2)
pprcht
commented on May 29, 2024
There is currently no pKa feature in xtb.
However, in the past we have conducted some work on prediction of (macroscopic) pKa values and participated in the SAMPL6 blind challenge (see https://doi.org/10.1007/s10822-018-0145-7).
In fact, we are working on the implementation of a similar procedure entirely at GFNn-xTB level into our application tool CREST.
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tobigithub
commented on May 29, 2024
@pprcht
thanks, yes that would be wonderful to have something that can be used to generate accurate pKa values. How about additional COSMO/PCM features or SAS scaling?
from crest.
Related Issues (20)
- munmap_chunk(): invalid pointer HOT 1
- Support compiling code under Windows HOT 1
- Patches to compile 3.0pre for unix platforms HOT 1
- QCG final geometry optimization at GFN-FF HOT 3
- --constrain does not create file HOT 1
- Output gets deleted HOT 3
- Initial geometry optimization error HOT 7
- Tautomerism screening with gfnff HOT 2
- Parallelization issue during iMTD-GC in crest 3.0 HOT 12
- Issue with QCG calculations in CREST 3.0 HOT 14
- tautomerize failure with gff, success with other ffs HOT 1
- compilation of crest3 fails when using "-DCMAKE_INSTALL_PREFIX" HOT 4
- Crest version 3 using QCG, is it to have a charged solvent? HOT 3
- Crest version 3 using QCG, issues with water as solvent HOT 5
- Updating conda to the latest version
- QCG failed with Hexane as solute HOT 2
- Crest 3 QCG, final xTB optimisations not using the available cores HOT 6
- Feature Suggestion: One sided harmonic constraint HOT 2
- Understanding final solvation free energy calculation with QCG HOT 6
- Utilizing the GROW results for conducting multiple QCG solvation FE calculations
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