Lukas Wittmann

Hi Miquel, due to issues #1159 and #1163 that directly affect CPCM-X, we plan to remove CPCM-X as a dependency in a future major release of xTB. However, you can,...

Small addon: These are some surface areas calculated with numsa (uses SwiG discretization):  

Update: While the originally reported steps in the surface area are a bug, the smoothed variant should be correct: - On the one hand, there is an issue in the...

Hi @rayg1234, thanks for the quick reply! I tried the turbo interference setting, however, I now get a different issue. Details ``` WARNING:root:Model is being compiled this might take a...

Hi @awvwgk, we are currently waiting for PRs/fixes for ddX as we have found a few issues (https://github.com/ddsolvation/ddX/issues/165, https://github.com/ddsolvation/ddX/pull/162). Also, I have not yet managed to get fpm running for...

The problem with implementing this in, e.g., tblite will be, that we fixed #1159 (and #1163). This means, that CPCM-X will not work with the new implementation (i.e., the results...

Thanks for reporting! This does look like an periodic multicharge/EEQ issue to me. Do the atomic partial charges calculated by EEQ change discontinuously at the same points? Edit: I quickly...