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GMX-PRINCIPAL(1)		    GROMACS		      GMX-PRINCIPAL(1)

NAME
       gmx-principal  -	 Calculate  principal  axes  of	inertia	for a group of
       atoms

SYNOPSIS
	  gmx principal	[-f [_.xtc/.trr/..._]] [-s [_.tpr/.gro/..._]]
		       [-n [_.ndx_]] [-a1 [_.xvg_]] [-a2 [_.xvg_]]
		       [-a3 [_.xvg_]] [-om [_.xvg_]] [-b _time_] [-e _time_]
		       [-dt _time_] [-tu _enum_] [-[no]w] [-xvg	_enum_]
		       [-[no]foo]

DESCRIPTION
       gmx principal calculates	the three principal  axes  of  inertia	for  a
       group  of atoms.	NOTE: Old versions of GROMACS wrote the	output data in
       a strange transposed way. As of GROMACS 5.0, the	output file paxis1.dat
       contains	 the  x/y/z components of the first (major) principal axis for
       each frame, and similarly for the middle	and minor axes	in  paxis2.dat
       and paxis3.dat.

OPTIONS
       Options to specify input	files:

       -f [<.xtc/.trr/^a|>] (traj.xtc)
	      Trajectory: xtc trr cpt gro g96 pdb tng

       -s [<.tpr/.gro/^a|>] (topol.tpr)
	      Structure+mass(db): tpr gro g96 pdb brk ent

       -n [<.ndx>] (index.ndx) (Optional)
	      Index file

       Options to specify output files:

       -a1 [<.xvg>] (paxis1.xvg)
	      xvgr/xmgr	file

       -a2 [<.xvg>] (paxis2.xvg)
	      xvgr/xmgr	file

       -a3 [<.xvg>] (paxis3.xvg)
	      xvgr/xmgr	file

       -om [<.xvg>] (moi.xvg)
	      xvgr/xmgr	file

       Other options:

       -b <time> (0)
	      Time of first frame to read from trajectory (default unit	ps)

       -e <time> (0)
	      Time of last frame to read from trajectory (default unit ps)

       -dt <time> (0)
	      Only use frame when t MOD	dt = first time	(default unit ps)

       -tu <enum> (ps)
	      Unit for time values: fs,	ps, ns,	us, ms,	s

       -[no]w (no)
	      View output .xvg,	.xpm, .eps and .pdb files

       -xvg <enum> (xmgrace)
	      xvg plot formatting: xmgrace, xmgr, none

       -[no]foo	(no)
	      Dummy option to avoid empty array

SEE ALSO
       gmx(1)

       More	information    about	GROMACS	   is	 available    at    <-
       http://www.gromacs.org/>.

COPYRIGHT
       2020, GROMACS development team

2020.3				 Jul 09, 2020		      GMX-PRINCIPAL(1)

NAME | SYNOPSIS | DESCRIPTION | OPTIONS | SEE ALSO | COPYRIGHT

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