[ghemical-devel] mopac status?

Tommi Hassinen thassine@messi.uku.fi
Fri, 12 Sep 2003 10:30:19 +0300 (WET)


On Thu, 11 Sep 2003, Geoff Hutchison wrote:

> Today I was investigating some C++ libraries for numerical computing
> (e.g. replacements for LAPACK) for a colleague and came across this:
>
> QC++ (a C++ implementation of MNDO, AM1, and PM3)
> http://www.labri.fr/Perso/~okon/
>
> It says "QC++ is freely available under Linux, IBM AIX and SGI Irix
> with authorization from the authors." I wonder if they might be willing
> to move to a GPL-compatible license. If so, it would solve many of our
> "libmopac" problems, since it would already be developed.

Yes, this looks good, thanks for sending the question.

> -Geoff
> (Who is currently finishing his dissertation this fall and doesn't have
> the time he'd like to devote to Ghemical or Open Babel. :-(

I'm also quite busy here, so I expect not too much happens in the next few
months. Perhaps a release could me made later this year (once libghemical
configuration issues are set) but I'm not sure if it should be the
"traditional" or "bonoboized" version; perhaps "traditional".

Regards,

	Tommi