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g_anadockMain Table of Contents |
VERSION 4.6.3
Fri 5 Jul 2013
| VERSION 4.6.3 |
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.
| option | filename | type | description |
|---|---|---|---|
| -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 |
| option | type | default | description |
|---|---|---|---|
| -[no]h | bool | no | Print help info and quit |
| -[no]version | bool | no | Print version info and quit |
| -nice | int | 0 | Set the nicelevel |
| -xvg | enum | xmgrace | xvg plot formatting: xmgrace, xmgr or none |
| -[no]free | bool | no | Use Free energy estimate from autodock for sorting the classes |
| -[no]rms | bool | yes | Cluster on RMS or distance |
| -cutoff | real | 0.2 | Maximum RMSD/distance for belonging to the same cluster |