[gmx-developers] help for integrating minimization algorithm

[David van der Spoel]

On 21/07/16 11:42, Wilhelm Bender wrote:
> Hello,
>
>
>
> 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