Sure, the more the better :) I mentioned simplex since Tripos Sybyl is
using it, and my colleague and I use it for some purposes.
Did you mean this? https://github.com/dlonie/OpenBabel-BFGS/ It seams that
the implementation is more or less done. I'll test that and see if it works.
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2013/6/20 Geoffrey Hutchison <geoff.hutchi...@gmail.com>
> I was just thinking about improving current implementation of
> minimization, and came up to conclusion that Simplex Minimization would be
> of great use for us (aside of Steepest Descent and Conjungate Gradient). I
> found small library released under GPL (unfortunatelly 3, so that's an
> issue as far as I know) http://blog.bolner.hu/2012/08/22/simplex/. Maybe
> other are available, but I'm not a C coder.
>
>
>
> It would be great to have a number of different optimizers. At one point,
> I think there was an effort to write up a BFGS minimizer, which is one of
> the best-proven techniques in chemistry. (More precisely, I think it was
> L-BFGS.)
>
> IIRC, simplex is most useful when gradients are not available, correct? It
> might be worthwhile to implement SPSA for those cases though:
> http://www.jhuapl.edu/spsa/
>
> -Geoff
>
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