akohlmey at cmm.chem.upenn.edu
Sun Nov 30 12:56:45 CET 2008
On 11/30/08, wangqj1 <wangqj1 at 126.com> wrote:
> Dear all
> When relax ,which algorithm is better ? Bfgs or damp ? I use bfgs,but
the better algorithm is the one that works better for your system.
there is no "golden" algorithm that is always the best. sometimes
even algorithms considered the worst can be the best choice.
please note, that many algorithms have adjustable parameters
that can make all the difference. to begin with, you first have to
define what is "best" (fastest convergence, not getting stuck in local
minima easily, efficient handling of shallow or highly asymmetric
...and on top of that, it is quite likely that a combination of algorithms
(i.e. start with one that "gets you down" fast, and then switching to
one that can find a minimum fast) would be the "best" solution for
> find it very slow . Anybody who know about this ,please give some advice
you'll have to define "slow" as well. you always have to see this
in relation to the problem you are studying...
> ,thank you .
> Q J Wang
> XiangTan University
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
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