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

Yanke Peng pengx288 at umn.edu
Fri Oct 20 00:51:23 CEST 2017

Hi all,

>From the Gromacs Manual -- 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

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

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