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Power & Cooling - Harness energy like a resource
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g_anadock(1) GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c g_anadock(1) NAME
g_anadock - cluster structures from Autodock runs VERSION 4.5.4-dev-20110404-bc5695c SYNOPSIS
g_anadock -f eiwit.pdb -ox cluster.pdb -od edocked.xvg -of efree.xvg -g anadock.log -[no]h -[no]version -nice int -xvg enum -[no]free -[no]rms -cutoff real DESCRIPTION
g_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 g_cluster and then sort the clusters on either lowest energy or average energy. FILES
-f eiwit.pdb Input Protein data bank file -ox cluster.pdb Output Protein data bank file -od edocked.xvg Output xvgr/xmgr file -of efree.xvg Output xvgr/xmgr file -g anadock.log Output Log file OTHER OPTIONS
-[no]hno Print help info and quit -[no]versionno Print version info and quit -nice int 0 Set the nicelevel -xvg enum xmgrace xvg plot formatting: xmgrace, xmgr or none -[no]freeno Use Free energy estimate from autodock for sorting the classes -[no]rmsyes Cluster on RMS or distance -cutoff real 0.2 Maximum RMSD/distance for belonging to the same cluster SEE ALSO
gromacs(7) More information about GROMACS is available at <http://www.gromacs.org/>. Mon 4 Apr 2011 g_anadock(1)
