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gmx-rotmat(1) GROMACS Manual gmx-rotmat(1)
NAME
gmx-rotmat - Plot the rotation matrix for fitting to a reference
structure
SYNOPSIS
gmx rotmat [-f [<.xtc/.trr/...>]] [-s [<.tpr/.tpb/...>]]
[-n [<.ndx>]] [-o [<.xvg>]] [-nice <int>] [-b <time>]
[-e <time>] [-dt <time>] [-[no]w] [-xvg <enum>]
[-ref <enum>] [-skip <int>] [-[no]fitxy] [-[no]mw]
DESCRIPTION
gmx rotmat plots the rotation matrix required for least squares fitting
a conformation onto the reference conformation provided with -s.
Translation is removed before fitting. The output are the three vectors
that give the new directions of the x, y and z directions of the
reference conformation, for example: (zx,zy,zz) is the orientation of
the reference z-axis in the trajectory frame.
This tool is useful for, for instance, determining the orientation of a
molecule at an interface, possibly on a trajectory produced with gmx
trjconv -fit rotxy+transxy to remove the rotation in the x-y plane.
Option -ref determines a reference structure for fitting, instead of
using the structure from -s. The structure with the lowest sum of
RMSD's to all other structures is used. Since the computational cost of
this procedure grows with the square of the number of frames, the -skip
option can be useful. A full fit or only a fit in the x-y plane can be
performed.
Option -fitxy fits in the x-y plane before determining the rotation
matrix.
OPTIONS
Options to specify input and output files:
-f [<.xtc/.trr/...>] (traj.xtc) (Input)
Trajectory: xtc trr cpt trj gro g96 pdb tng
-s [<.tpr/.tpb/...>] (topol.tpr) (Input)
Structure+mass(db): tpr tpb tpa gro g96 pdb brk ent
-n [<.ndx>] (index.ndx) (Input, Optional)
Index file
-o [<.xvg>] (rotmat.xvg) (Output)
xvgr/xmgr file
Other options:
-nice <int> (19)
Set the nicelevel
-b <time> (0)
First frame (ps) to read from trajectory
-e <time> (0)
Last frame (ps) to read from trajectory
-dt <time> (0)
Only use frame when t MOD dt = first time (ps)
-[no]w (no)
View output .xvg, .xpm, .eps and .pdb files
-xvg <enum> (xmgrace)
xvg plot formatting: xmgrace, xmgr, none
-ref <enum> (none)
Determine the optimal reference structure: none, xyz, xy
-skip <int> (1)
Use every nr-th frame for -ref
-[no]fitxy (no)
Fit the x/y rotation before determining the rotation
-[no]mw (yes)
Use mass weighted fitting
SEE ALSO
gromacs(7)
More information about GROMACS is available at
<http://www.gromacs.org/>.
VERSION 5.0.6 gmx-rotmat(1)