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gmx-principal(1)		GROMACS	Manual		      gmx-principal(1)

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

SYNOPSIS
       gmx principal [-f [<.xtc/.trr/...>]] [-s	[<.tpr/.tpb/...>]]
		    [-n	[<.ndx>]] [-a1 [<.xvg>]] [-a2 [<.xvg>]]
		    [-a3 [<.xvg>]] [-om	[<.xvg>]] [-nice <int>]	[-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	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

       -a1 [_.xvg_] (paxis1.xvg) (Output)
	   xvgr/xmgr file

       -a2 [_.xvg_] (paxis2.xvg) (Output)
	   xvgr/xmgr file

       -a3 [_.xvg_] (paxis3.xvg) (Output)
	   xvgr/xmgr file

       -om [_.xvg_] (moi.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)

       -tu _enum_ (ps)
	   Time	unit: 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
       gromacs(7)

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

VERSION	5.0.6						      gmx-principal(1)

NAME | SYNOPSIS | DESCRIPTION | OPTIONS | SEE ALSO

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