Christoph Plett

Hi, Thanks for checking on this. It indicates problems with the usable memory. I noticed that such errors do only occur for certain conda environments. Could you please tell me,...

Hi, thank you for the detailed information. I will try to fix this.

A short update: I could reproduce the bug with conda. It was related to the compiling with gfortran instead of ifort that lead to a crash of the QCG run....

Hi, I noticed that QCG had a bug regarding the wall potentials that only applied for CO2 as a solute. Thanks for pointing this out. I've uploaded a version with...

Hi, In principle, this should be possible, but I have never tried it. Probably, it will be a good idea to loosen the wall potential with the "--wscal" command, depending...

Hi, this seems to be a problem related to the `xtb` program and not to the `xtbiff`. Did you install `xtb` and sourced it in the .bashrc (if you are...

I'm happy to hear that it works now and I hope it will be useful for you.

Hi, QCG had a few bugs in crest version 2.12. I would therefore recommend the current continous release of crest. There, the _xtbiff_ program was replaced by the aISS docking...

Hi Erikna, in Crest 2.12 there was a QCG bug, sometimes causing this problem. If you cannot compile the crest from the source code, you might use the [continous release...

Hi, It seems that there is some kind of error arising that is somehow suppressed. Maybe you can add something like "2> error.out" at the end of the command line...