Comments (2)
Yes, this makes sense. Currently the structures are only "aligned" along the rotational axes, which works fine between rotamers, but not necessarily conformers.
We'll put some (heavy-atom) RMSD alignment in there.
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Following crest
version 2.11 this will be done by default. Currently the development pre-release is available.
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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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