Related Issues (20)
- Oniom GFN2:GFN-FF screws up structure HOT 3
- Sp-GFN2-xTB HOT 10
- More open licenses for the API HOT 1
- xtb-v6.6.1 can not be compiled using CMake + ninja HOT 3
- issue with xTB installed with conda-forge
- Muting output does not with work GFN-FF HOT 1
- ifx integration
- PDB structures without H atoms HOT 1
- Failed test 68 - tblite/solvation-surface HOT 2
- Tethered optimization HOT 2
- Allow .tmol or .coord in angstrom HOT 2
- set chemical hardnesses for point charges in the C API
- Writing mdrestart file every desired step HOT 1
- XTB gives segmentation fault (core dumped) for protein-ligand complex HOT 2
- Constraint Options HOT 3
- Optimization of structures with exact fixing HOT 3
- Fix optimization does not really fix HOT 2
- How to use GFN1(Si)-xTB?
- Constrain or skip of opt in aISS workflow. HOT 1
- Setting a High Force Constant for Constrain Option Causes Issues HOT 2
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