When I made the post about GAMESSQ, I had no idea it was only being distributed for the Mac (together with the Mac binary) - I usually don't make posts on software that is not cross-platform.
However, now Brett Bode has made a general release of GAMESSQ. Here you can find a Windows executable and the source code, the later being the only current option for Linux users.
It is not inconceivable that one or two Linux binaries will be available soon. What flavor if Linux would be most useful to MolModBasic readers?
Finding the reference molecule for a pKa calculation using RDKit - This is prototype code related to this project. I use Histamine as an example which has two ionizable sites: a primary amine and an imidazole ring. The...
2 days ago