Christoph Plett

It seems that the time step is still too large for a longer MD. I tried `step=0.1` and the simulation seems to be stable now.

Another possibility to increase the stability of the MD is to increase the `hmass`. For example, setting `hmass=5` already makes the MD much more stable. Maybe this in combination with...

This seems to be some kind of problem that GFN-FF has with the high charge. I would not suggest setting the charge of a charged structure to 0 as this...

Hi, Currently, the `xtbiff` energy cannot be exported. However, it is similar to the old `xtbiff` binary energy.

Hi, This is probably a problem with the wall potentials. I'm currently working on a solution for this, but a quick fix might be the manual adjustment of the potentials...

Thank you for trying out and for the report. I'm working on fixing that problem for the next release and I will upload the fix as soon as I have...

Hi Mostafa, after CREST version 2.12, I updated the source code so that the GFN2-xTB optimization was made optionally if a different method should be used and is then only...

To apply GFN-FF in every step, both the --gfnff and --enslvl gfnff options need to be used. Thank you for reporting the bug. There have been some bug fixes recently...

Hi, Unfortunately, _xtb_ is not designed to perform multiple geometry optimizations in parallel. However, each geometry optimization itself runs on multiple cores which might not reach the efficiency of running...

Hi, It seems that the geometry optimization led to a structure where the SCC didn't converge anymore. You might check the optimization path in the `xtbopt.xyz` file. As this might...