1 .TH g_rms 1 "Thu 16 Oct 2008"
3 g_rms - calculates rmsd's with a reference structure and rmsd matrices
10 .BI "-f2" " traj.xtc "
11 .BI "-n" " index.ndx "
13 .BI "-mir" " rmsdmir.xvg "
14 .BI "-a" " avgrp.xvg "
15 .BI "-dist" " rmsd-dist.xvg "
17 .BI "-bin" " rmsd.dat "
18 .BI "-bm" " bond.xpm "
39 .BI "-nlevels" " int "
42 g_rms compares two structures by computing the root mean square
43 deviation (RMSD), the size-independent 'rho' similarity parameter
44 (rho) or the scaled rho (rhosc),
45 see Maiorov & Crippen, PROTEINS
52 Each structure from a trajectory (
55 reference structure. The reference structure
56 is taken from the structure file (
63 also a comparison with the mirror image of
64 the reference structure is calculated.
65 This is useful as a reference for 'significant' values, see
66 Maiorov & Crippen, PROTEINS
73 produces the comparison with a previous frame
74 the specified number of frames ago.
82 comparison values of each structure in the trajectory with respect to
83 each other structure. This file can be visualized with for instance
86 and can be converted to postscript with
93 controls the least-squares fitting of
94 the structures on top of each other: complete fit (rotation and
95 translation), translation only, or no fitting at all.
100 controls whether mass weighting is done or not.
101 If you select the option (default) and
102 supply a valid tpr file masses will be taken from there,
103 otherwise the masses will be deduced from the atommass.dat file in
104 the GROMACS library directory. This is fine for proteins but not
105 necessarily for other molecules. A default mass of 12.011 amu (Carbon)
106 is assigned to unknown atoms. You can check whether this happend by
109 flag and inspecting the log file.
114 , the 'other structures' are taken from a second
115 trajectory, this generates a comparison matrix of one trajectory
121 does a binary dump of the comparison matrix.
126 produces a matrix of average bond angle deviations
129 option. Only bonds between atoms in the
130 comparison group are considered.
132 .BI "-s" " topol.tpr"
134 Structure+mass(db): tpr tpb tpa gro g96 pdb
138 Trajectory: xtc trr trj gro g96 pdb cpt
140 .BI "-f2" " traj.xtc"
142 Trajectory: xtc trr trj gro g96 pdb cpt
144 .BI "-n" " index.ndx"
152 .BI "-mir" " rmsdmir.xvg"
156 .BI "-a" " avgrp.xvg"
160 .BI "-dist" " rmsd-dist.xvg"
166 X PixMap compatible matrix file
168 .BI "-bin" " rmsd.dat"
172 .BI "-bm" " bond.xpm"
174 X PixMap compatible matrix file
178 Print help info and quit
180 .BI "-nice" " int" " 19"
183 .BI "-b" " time" " 0 "
184 First frame (ps) to read from trajectory
186 .BI "-e" " time" " 0 "
187 Last frame (ps) to read from trajectory
189 .BI "-dt" " time" " 0 "
190 Only use frame when t MOD dt = first time (ps)
192 .BI "-tu" " enum" " ps"
208 View output xvg, xpm, eps and pdb files
210 .BI "-[no]xvgr" "yes "
211 Add specific codes (legends etc.) in the output xvg files for the xmgrace program
213 .BI "-what" " enum" " rmsd"
214 Structural difference measure:
222 .BI "-[no]pbc" "yes "
225 .BI "-fit" " enum" " rot+trans"
226 Fit to reference structure:
234 .BI "-prev" " int" " 0"
235 Compare with previous frame
237 .BI "-[no]split" "no "
238 Split graph where time is zero
240 .BI "-skip" " int" " 1"
241 Only write every nr-th frame to matrix
243 .BI "-skip2" " int" " 1"
244 Only write every nr-th frame to matrix
246 .BI "-max" " real" " -1 "
247 Maximum level in comparison matrix
249 .BI "-min" " real" " -1 "
250 Minimum level in comparison matrix
252 .BI "-bmax" " real" " -1 "
253 Maximum level in bond angle matrix
255 .BI "-bmin" " real" " -1 "
256 Minimum level in bond angle matrix
259 Use mass weighting for superposition
261 .BI "-nlevels" " int" " 80"
262 Number of levels in the matrices
264 .BI "-ng" " int" " 1"
265 Number of groups to compute RMS between