Hi, 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.
Mark On Fri, Oct 20, 2017 at 2:54 PM Yanke Peng <pengx...@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 > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
