husakm

xtb compialtion failure ...

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### Discussed in https://github.com/grimme-lab/xtb/discussions/997 Originally posted by **husakm** March 20, 2024 I was trying to recompile xtb (by gfortran 10). All worked OK until aprox. 58% ready, thani have got...

xtb crashes on Windows immediately

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### Discussed in https://github.com/grimme-lab/xtb/discussions/995 Originally posted by **husakm** March 20, 2024 Hi all I was trying to run on Windows the pre-build xtb.exe. It does not start due to missing...

Correct identification of atom types of ionized molecules

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**Is your feature request related to a problem? Please describe.** Open Babel is not able to assign correct atom types (eg. for force field usage) of ionized molecules. This is...

How to get molecular mechanic atom types form Open Babel ?

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**Is your feature request related to a problem? Please describe.** I need to use OpenBabel for molecular mechanic atom type recognition (it is build inside and not put in any...

**Describe the bug** The rdDetermineBonds.DetermineBonds is not able to determine bonds when a real existing structure with correct charge is given. **To Reproduce** rdDetermineBonds.DetermineBonds(raw_mol,+2) Run follwing sequence: raw_mol = Chem.MolFromXYZFile(xyz_path)...

Differences in Madelung Constant generated by Ewald sumation

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The code gives following Madelung constants: ``` ----------------------------------------- Crystal | Ref Atom | Madelung Constant ----------------------------------------- NaCl | Na | 1.747564594633 CsCl | Cs | 1.762674773071 ZnO-Hex | Zn |...