Chengwen Liu comments

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                                            Chengwen Liu

missing key6 during the fragment process and Explicit valence for atom # 5 N, 8

As indicated the error is due to that the Nitrogen atom has 8 explicit valence. It will be better for me to look into the issue if you could provide...

missing key6 during the fragment process and Explicit valence for atom # 5 N, 8

Hi @Yunhao-Mei and @pengacid , one Poltype user identified the issue you saw. This was actually due to the RDKit version you guys are using. Please try 2024.3.6 (or older)...

running separate qm calculations

It is probably easier to install Poltype on the computer that has Gaussian.

Getting Error while running poltype2

The error is due to openbabel could not find force field parameters when doing `gen3d` conversion. Please check openbabel for solutions. If you want to use gaussian, simply add `use_gaus`...

Getting Error while running poltype2

Fixed in this commit 055bd91021f895a4eef0db9dcd1503de49bed9c1 For the keywords, please refer to [here](https://github.com/TinkerTools/poltype2/blob/master/README/README_HELP.MD#required-inputs-parameterization).