Christoph Plett

Hi, This was a bug in version 2.12 if I remember correctly. Did you test a version build with the current source code? Otherwise, crest version 2.11.2 should still work,...

Hi, I checked for this and it seems that the latest [Continous release version](https://github.com/crest-lab/crest/releases/tag/latest) shows this error. Thank you very much for the report. Maybe there is a compatibility problem...

Hi, Thank you for the information. I will try to reproduce the problem so that I can fix this.

Hi, Thanks for the great analysis of the problem and for sharing the workaround for the problem. A short update on this: I'm currently working on improving the QCG and...

Hi, This seems to be a problem with the `xtbiff` output. It appears that the top line of the `xtbscreen.xyz` shows `--` instead of `16` which probably caused the error....

Sorry, I didn't notice that it was just cropped. Another possible explanation is that the xtbiff didn't converge properly and that the `xtbscreen.xyz` is from the previous step and was...

Hi, In case the question is still up-to-date: there is currently the possibility to perform the SPH calculations with DFT functionals by using xtb as a driver for Turbomole. Therefore,...

Hi, the constraining and fixing work similar to `xtb` which is explained [here](https://xtb-docs.readthedocs.io/en/latest/xcontrol.html#detailed-input). You have to provide an input file and then specify it with the command line call via...

Hi, One possibility might be that the wall potential is too small. You can check this by looking at the potential energy of the wall potential written as `add. restraining`...

As the system is highly charged and rather large, it is quite dynamic. Thus, a time step of 2 fs seems to be too large. For me, the MD worked...