table of contents
g_anadock(1) | GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c | g_anadock(1) |
NAME¶
g_anadock - cluster structures from Autodock runsSYNOPSIS¶
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 realDESCRIPTION¶
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.FILES¶
-f eiwit.pdb InputProtein data bank file
Protein data bank file
xvgr/xmgr file
xvgr/xmgr file
Log file
OTHER OPTIONS¶
-[no]hnoPrint help info and quit
Print version info and quit
Set the nicelevel
xvg plot formatting: xmgrace, xmgr or none
Use Free energy estimate from autodock for sorting the classes
Cluster on RMS or distance
Maximum RMSD/distance for belonging to the same cluster
SEE ALSO¶
gromacs(7)Mon 4 Apr 2011 |