1 .TH g_traj 1 "Mon 4 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110404-3c0e5ec"
3 g_traj - plots x, v and f of selected atoms/groups (and more) from a trajectory
5 .B VERSION 4.5.4-dev-20110404-3c0e5ec
9 .BI "\-s" " topol.tpr "
10 .BI "\-n" " index.ndx "
11 .BI "\-ox" " coord.xvg "
12 .BI "\-oxt" " coord.xtc "
13 .BI "\-ov" " veloc.xvg "
14 .BI "\-of" " force.xvg "
15 .BI "\-ob" " box.xvg "
16 .BI "\-ot" " temp.xvg "
17 .BI "\-ekt" " ektrans.xvg "
18 .BI "\-ekr" " ekrot.xvg "
19 .BI "\-vd" " veldist.xvg "
20 .BI "\-cv" " veloc.pdb "
21 .BI "\-cf" " force.pdb "
22 .BI "\-av" " all_veloc.xvg "
23 .BI "\-af" " all_force.xvg "
25 .BI "\-[no]version" ""
44 .BI "\-ctime" " real "
45 .BI "\-scale" " real "
47 \&\fB g_traj\fR plots coordinates, velocities, forces and/or the box.
48 \&With \fB \-com\fR the coordinates, velocities and forces are
49 \&calculated for the center of mass of each group.
50 \&When \fB \-mol\fR is set, the numbers in the index file are
51 \&interpreted as molecule numbers and the same procedure as with
52 \&\fB \-com\fR is used for each molecule.
55 \&Option \fB \-ot\fR plots the temperature of each group,
56 \&provided velocities are present in the trajectory file.
57 \&No corrections are made for constrained degrees of freedom!
58 \&This implies \fB \-com\fR.
61 \&Options \fB \-ekt\fR and \fB \-ekr\fR plot the translational and
62 \&rotational kinetic energy of each group,
63 \&provided velocities are present in the trajectory file.
64 \&This implies \fB \-com\fR.
67 \&Options \fB \-cv\fR and \fB \-cf\fR write the average velocities
68 \&and average forces as temperature factors to a \fB .pdb\fR file with
69 \&the average coordinates or the coordinates at \fB \-ctime\fR.
70 \&The temperature factors are scaled such that the maximum is 10.
71 \&The scaling can be changed with the option \fB \-scale\fR.
72 \&To get the velocities or forces of one
73 \&frame set both \fB \-b\fR and \fB \-e\fR to the time of
74 \&desired frame. When averaging over frames you might need to use
75 \&the \fB \-nojump\fR option to obtain the correct average coordinates.
76 \&If you select either of these option the average force and velocity
77 \&for each atom are written to an \fB .xvg\fR file as well
78 \&(specified with \fB \-av\fR or \fB \-af\fR).
81 \&Option \fB \-vd\fR computes a velocity distribution, i.e. the
82 \&norm of the vector is plotted. In addition in the same graph
83 \&the kinetic energy distribution is given.
87 Trajectory: xtc trr trj gro g96 pdb cpt
89 .BI "\-s" " topol.tpr"
91 Structure+mass(db): tpr tpb tpa gro g96 pdb
93 .BI "\-n" " index.ndx"
97 .BI "\-ox" " coord.xvg"
101 .BI "\-oxt" " coord.xtc"
103 Trajectory: xtc trr trj gro g96 pdb cpt
105 .BI "\-ov" " veloc.xvg"
109 .BI "\-of" " force.xvg"
113 .BI "\-ob" " box.xvg"
117 .BI "\-ot" " temp.xvg"
121 .BI "\-ekt" " ektrans.xvg"
125 .BI "\-ekr" " ekrot.xvg"
129 .BI "\-vd" " veldist.xvg"
133 .BI "\-cv" " veloc.pdb"
135 Protein data bank file
137 .BI "\-cf" " force.pdb"
139 Protein data bank file
141 .BI "\-av" " all_veloc.xvg"
145 .BI "\-af" " all_force.xvg"
151 Print help info and quit
153 .BI "\-[no]version" "no "
154 Print version info and quit
156 .BI "\-nice" " int" " 19"
159 .BI "\-b" " time" " 0 "
160 First frame (ps) to read from trajectory
162 .BI "\-e" " time" " 0 "
163 Last frame (ps) to read from trajectory
165 .BI "\-dt" " time" " 0 "
166 Only use frame when t MOD dt = first time (ps)
168 .BI "\-tu" " enum" " ps"
169 Time unit: \fB fs\fR, \fB ps\fR, \fB ns\fR, \fB us\fR, \fB ms\fR or \fB s\fR
172 View output \fB .xvg\fR, \fB .xpm\fR, \fB .eps\fR and \fB .pdb\fR files
174 .BI "\-xvg" " enum" " xmgrace"
175 xvg plot formatting: \fB xmgrace\fR, \fB xmgr\fR or \fB none\fR
177 .BI "\-[no]com" "no "
178 Plot data for the com of each group
180 .BI "\-[no]pbc" "yes "
181 Make molecules whole for COM
183 .BI "\-[no]mol" "no "
184 Index contains molecule numbers iso atom numbers
186 .BI "\-[no]nojump" "no "
187 Remove jumps of atoms across the box
198 .BI "\-ng" " int" " 1"
199 Number of groups to consider
201 .BI "\-[no]len" "no "
205 Full precision output
207 .BI "\-bin" " real" " 1 "
208 Binwidth for velocity histogram (nm/ps)
210 .BI "\-ctime" " real" " \-1 "
211 Use frame at this time for x in \fB \-cv\fR and \fB \-cf\fR instead of the average x
213 .BI "\-scale" " real" " 0 "
214 Scale factor for \fB .pdb\fR output, 0 is autoscale
219 More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.