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Re: SV: [Help-gsl] On conjugate gradient algorithms in multidimentional
Re: SV: [Help-gsl] On conjugate gradient algorithms in multidimentional minimisation problems.
Wed, 30 Nov 2005 08:28:51 +0100
>> [..] Over the last couple of years, I have made some observations on
>> conjugate gradient algorithms[..]
I find this discussion very interesting, and would hope that you keep
the list updated on this.
We have also played around with different minimizers actually implementing
a way to switch minimizers on the fly in some problems related to molecular
simulations. The results were rather surprising in that for each problem
another minimizer behaved best.
One way to understand this better for us - I don't know if it is possible
for your case - was to follow the minimization in real time graphically.
In our case that meant visualizing the atomic positions of a molecule and
updating its coordinates (the parameters for the minimizer) at every step.
Maybe this helps,
Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris
mailto:address@hidden - http://www.baaden.ibpc.fr
FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217