1 .TH g_mdmat 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-3c0e5ec"
3 g_mdmat - calculates residue contact maps
5 .B VERSION 4.5.4-dev-20110404-3c0e5ec
9 .BI "\-s" " topol.tpr "
10 .BI "\-n" " index.ndx "
11 .BI "\-mean" " dm.xpm "
12 .BI "\-frames" " dmf.xpm "
13 .BI "\-no" " num.xvg "
15 .BI "\-[no]version" ""
22 .BI "\-nlevels" " int "
24 \&\fB g_mdmat\fR makes distance matrices consisting of the smallest distance
25 \&between residue pairs. With \fB \-frames\fR, these distance matrices can be
26 \&stored in order to see differences in tertiary structure as a
27 \&function of time. If you choose your options unwisely, this may generate
28 \&a large output file. By default, only an averaged matrix over the whole
29 \&trajectory is output.
30 \&Also a count of the number of different atomic contacts between
31 \&residues over the whole trajectory can be made.
32 \&The output can be processed with \fB xpm2ps\fR to make a PostScript (tm) plot.
36 Trajectory: xtc trr trj gro g96 pdb cpt
38 .BI "\-s" " topol.tpr"
40 Structure+mass(db): tpr tpb tpa gro g96 pdb
42 .BI "\-n" " index.ndx"
46 .BI "\-mean" " dm.xpm"
48 X PixMap compatible matrix file
50 .BI "\-frames" " dmf.xpm"
52 X PixMap compatible matrix file
60 Print help info and quit
62 .BI "\-[no]version" "no "
63 Print version info and quit
65 .BI "\-nice" " int" " 19"
68 .BI "\-b" " time" " 0 "
69 First frame (ps) to read from trajectory
71 .BI "\-e" " time" " 0 "
72 Last frame (ps) to read from trajectory
74 .BI "\-dt" " time" " 0 "
75 Only use frame when t MOD dt = first time (ps)
77 .BI "\-xvg" " enum" " xmgrace"
78 xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
80 .BI "\-t" " real" " 1.5 "
83 .BI "\-nlevels" " int" " 40"
84 Discretize distance in levels
89 More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.