Related Issues (20)
- using xtb-iff combing gbsa HOT 4
- How does aiss calculate the single-point interaction energy HOT 1
- aISS xtbiff decomposition energies HOT 1
- Error in molden-output of basis set for gfn2-xtb
- UHF in xtb HOT 1
- Parameterized non-standard solvent HOT 1
- Differences in Fukui Functions Between xtb version 6.5.1 and xtb version 6.4.1 HOT 3
- Eror to visualisation xtb.trj file using VMD and TRAVIS HOT 1
- exporting converged matrices from xTB calculations
- Failing Geometry optimization with fixed atoms using the GFN-FF
- Metadynamics does not work with small time step HOT 2
- Reuse of GFN-FF topology in ONIOM calculations
- Exact fixing not working for gfnff geometry optimization
- A bug about boff in xtb.inp HOT 2
- Last version doesnt work with input files that worked with 6.4.1 HOT 1
- Can I convert GFNFF into CHARMM format? HOT 2
- Installation Problems
- printing of a cube file with eletrostatic potential generated by the total density
- Using external program with xTB 6.6.0 HOT 1
- External charges only couple to atomic monopoles HOT 1
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