Christian Selzer comments

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                                            Christian Selzer

Failing Geometry optimization with fixed atoms using the GFN-FF

I can confirm this issue using the latest bleeding edge (`9d919f7`). The optimization does converge when using the L-ANC but no constraints/fixed atoms. This indicates that the L-ANC does not...

Zr - F failed interactions

Hi, and thank you for your interest in the xTB program. I can confirm this is happening for your attached system. I tested with the bleeding edge version `a57fabb` and...

Document availablility of xtb in distributions

Hi @awvwgk, could you please clarify what you mean with this issue, as i do not really understand what to do concretly 😬 Is this feature anyway still of interest...

GFN0 sporadically segfaults before printing setup info

As we now have a Windows version working again due to #1354, please try again with the latest bleeding-edge version to see if this problem still occurs.

Implement atomic masses

Hi @awvwgk, thank you for looking into my PR. I agree with you that the xTB source code itself is probably not the best source for such information. I took...

Reuse of GFN-FF topology in ONIOM calculations

Hi, thank you for your interest in xTB, and sorry for the late reply. While in principle I agree that this would be a nice-to-have I unfortunately do not see...

Periodic boundary conditions not working for water dynamics

@FranklinHu1 ping :) Have you tried to do it the way suggested by @marvinfriede ?