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

Yanke Peng pengx288 at umn.edu
Fri Oct 20 14:53:37 CEST 2017

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 Peng
Visiting Ph. D Candidate
Department of Mechanical Engineering, University of Minnesota

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