Hi everyone, I am trying to calculate error of total energy in edr file using -nbmin -nbmax options. -nbmax 5 is giving 3% error while -nbmax 3000 gives an error of 0.91. Can one arbitrarily pick a large -nbmax to obtain less error?
g_energy -f*.edr -nmol X -b XXX -o -nbmin 5 -nbmax 5 Energy Average Err.Est. RMSD Tot-Drift ------------------------------------------------------------------------------- Total Energy 3.1 XXXXX XXXXX (kJ/mol) -nbmax 3000 gives Energy Average Err.Est. RMSD Tot-Drift ------------------------------------------------------------------------------- Total Energy 0.91 XXXXX XXXXX (kJ/mol) Can I report this last 0.91 error for my report instead? -- Thanks, J. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
