[gmx-users] Fwd: What is the meaning of max(|Fn|) in the Energy Minimization?

Mark Abraham mark.j.abraham at gmail.com
Fri Oct 20 15:12:43 CEST 2017


max(|Fn|) is the scalar force on an atom that is the largest of the scalar
force on each atom at that step. The subscript n refers to the step number.
I have fixed the documentation at https://gerrit.gromacs.org/#/c/7058/,
because "component" was not the best choice of word.


On Fri, Oct 20, 2017 at 2:54 PM Yanke Peng <pengx288 at umn.edu> wrote:

> Hi all,
> I have a question about the definition of the maximum force during the
> energy minimization.
> From the Gromacs Manual 2016.4 -- 3.10.1 Steepest Descent -- The notation
> max(|Fn|) means the largest of the absolute values of the force components.
> Does this mean that  (1) for a specific atoms, the largest absolute value
> of its force components, or (2) after vector addition of forces of each
> atom in the system, find out the maximum force component in the system
> force matrix Fn?
> Best regards,
> Yanke
> --
> Yanke Peng
> Visiting Ph. D Candidate
> Department of Mechanical Engineering, University of Minnesota
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