[gmx-developers] help for integrating minimization algorithm
David van der Spoel
spoel at xray.bmc.uu.se
Thu Jul 21 18:32:50 CEST 2016
On 21/07/16 11:42, Wilhelm Bender wrote:
> Im new to gromacs development therefore I need a few hints about how to
> extend functionalities concerning the energy minimization. I basically
> found my entry point for integrating a minimization algorithm that uses
> a gradient much like do_steep(). Can I somehow take the gradient
> computed and calculate a norm of it and the add the search direction to
> the current coordinates? Maybe there is a thread that I overlooked?
How about do_cg (conjugate gradients)?
> Help would be appreciated J
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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