Jonathan E. Moussa

I could attempt to migrate the development version of RMG-Py to the open-source version of MOPAC and switch the environment to point to the conda-forge version. I don't think too...

I can answer these questions, and I've also made some changes to the development version of MOPAC in response to them (that will appear in the next MOPAC release). 1....

MOPAC does have a [pKa feature](http://openmopac.net/manual/pka.html) already, but it is only for protonation of oxygen atoms in molecules, and it involves a limited, custom-built semiempirical model on top of a...

After some examination, it does not appear that the atomic charge labels function as advertised at http://openmopac.net/manual/Labels.html, but they do work for select elements as discussed at http://openmopac.net/manual/mozyme_example_charges.html. There were...

I've now discussed this matter in more detail with Jimmy Stewart. He has defended the status quo that the `METAL` and `CVB` keywords are sufficient for fine-tuning MOZYME's Lewis structure...

Yes, the `METAL` keyword can either be used globally (when specified without any arguments), or it can be specified with a list of elements and specific atoms. If I were...

I've revised the manual page to remove any incorrect statements about this feature. I'm now relabeling this Issue to a feature request rather than a bug report. I'll re-evaluate whether...

I don't think SLURM itself is relevant to this question. This seems to be more a question of how MOPAC can be used effectively in multi-core and multi-node environments, which...

I appreciate this ongoing discussion, and I think it might lead to other interesting follow-on discussions (e.g. the relative merits/capabilities of MOPAC and xTB), but a GitHub Issue might not...

The multi-threading only affects the performance of conventional MOPAC calculations, not MOZYME. You should see performance differences in conventional calculations when you change the number of threads on a multi-core...