[gmx-developers] help for integrating minimization algorithm

Wilhelm Bender wilhelm.bender at gmx.de
Thu Jul 21 11:42:37 CEST 2016



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?


Help would be appreciated :) 

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