table of contents
g_disre(1) | GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c | g_disre(1) |
NAME¶
g_disre - analyzes distance restraintsSYNOPSIS¶
g_disre -s topol.tpr -f traj.xtc -ds drsum.xvg -da draver.xvg -dn drnum.xvg -dm drmax.xvg -dr restr.xvg -l disres.log -n viol.ndx -q viol.pdb -c clust.ndx -x matrix.xpm -[no]h -[no]version -nice int -b time -e time -dt time -[no]w -xvg enum -ntop int -maxdr real -nlevels int -[no]thirdDESCRIPTION¶
g_disre computes violations of distance restraints. If necessary, all protons can be added to a protein molecule using the g_protonate program.FILES¶
-s topol.tpr InputRun input file: tpr tpb tpa
Trajectory: xtc trr trj gro g96 pdb cpt
xvgr/xmgr file
xvgr/xmgr file
xvgr/xmgr file
xvgr/xmgr file
xvgr/xmgr file
Log file
Index file
Protein data bank file
Index file
X PixMap compatible matrix file
OTHER OPTIONS¶
-[no]hnoPrint help info and quit
Print version info and quit
Set the nicelevel
First frame (ps) to read from trajectory
Last frame (ps) to read from trajectory
Only use frame when t MOD dt = first time (ps)
View output .xvg, .xpm, .eps and .pdb files
xvg plot formatting: xmgrace, xmgr or none
Number of large violations that are stored in the log file every step
Maximum distance violation in matrix output. If less than or equal to 0 the maximum will be determined by the data.
Number of levels in the matrix output
Use inverse third power averaging or linear for matrix output
SEE ALSO¶
gromacs(7)Mon 4 Apr 2011 |