[MMTK] MMTK 2.0 minimization benchmarks or comparisons?

Konrad Hinsen hinsen@cnrs-orleans.fr
Tue, 7 Dec 1999 15:34:58 +0100

> Just wondering: has anyone compared the speed of the conjugate
> gradients minimization within MMTK 2.0 to other software packages
> such as Amber, Charmm, etc.? While the steepest descent algorithm is
> reasonably fast in MMTK, the conjugate gradients algorithm seems
> very slow--I'm guesstimating about 10- to 100-times slower than

You could be right. I never made any attempt to optimize the conjugate
gradient minimizer; I used it precisely three times. I know there are
various optimization tricks (contrary to steepest descent, there is
not just one right way to do it), but it wasn't important enough for
me to make me look at it in detail. Of course I am always open for

Konrad Hinsen                            | E-Mail: hinsen@cnrs-orleans.fr
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