Ville Takio

Support for multi-core and multi-node environments would be great. The other programs are way too expensive and I'd like to see openmopac as alternative to those pricey closed source programs.....

Sure, but it's not nearly as good as openmopac for various reasons

Not so much of specific examples, but for example [DP5](https://github.com/Goodman-lab/DP5) uses Tinker and Gaussian for optimizing geometries of ligands. Most of my MOZYME runs take over month to achieve SCF...

Working with large protein models, I would really appreciate to reactivate the GPU support at least temporarily.

So the results [published](http://openmopac.net/manual/gpu.html) by Jimmy were fake to start with?

Just for curiosity - is there some reason why to use AM1-BCC instead of PM7 charges?

I will happily submit everything I test, but at the same time, I am hoping to get my thesis done which is related to Q's & A's here :)

Is there a simple test how the discontinuity can be observed?

> I should ask for clarification: are you interested in constructing rotamers by selecting specific residues, or are you interested in automated selection of the "best" rotamer by some metric?...

[Imatinib_later.zip](https://github.com/openbabel/openbabel/files/12288201/Imatinib_later.zip) There was a problem with alignment of pdbqt partial charges, which has been fixed in 3.1.1. See https://github.com/openbabel/openbabel/issues/2595). But your bug is in RDKit. See https://github.com/rdkit/rdkit/issues/6501