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