NAME

       gmx-anadock - Cluster structures from Autodock runs

SYNOPSIS

          gmx anadock [-f [<.pdb>]] [-od [<.xvg>]] [-of [<.xvg>]] [-g [<.log>]]
                      [-xvg <enum>] [-[no]free] [-[no]rms] [-cutoff <real>]

DESCRIPTION

       gmx  anadock analyses the results of an Autodock run and clusters the structures together,
       based on distance or RMSD. The docked energy and free energy estimates are  analysed,  and
       for each cluster the energy statistics are printed.

       An  alternative  approach to this is to cluster the structures first using gmx cluster and
       then sort the clusters on either lowest energy or average energy.

OPTIONS

       Options to specify input files:

       -f [<.pdb>] (eiwit.pdb)
              Protein data bank file

       Options to specify output files:

       -od [<.xvg>] (edocked.xvg)
              xvgr/xmgr file

       -of [<.xvg>] (efree.xvg)
              xvgr/xmgr file

       -g [<.log>] (anadock.log)
              Log file

       Other options:

       -xvg <enum> (xmgrace)
              xvg plot formatting: xmgrace, xmgr, none

       -[no]free (no)
              Use Free energy estimate from autodock for sorting the classes

       -[no]rms (yes)
              Cluster on RMS or distance

       -cutoff <real> (0.2)
              Maximum RMSD/distance for belonging to the same cluster

SEE ALSO

       gmx(1)

       More information about GROMACS is available at <http://www.gromacs.org/>.

COPYRIGHT

       2018, GROMACS development team