gmx principal

Main Table of Contents VERSION 5.0-rc1-20140407-49a43a6-dirty

Synopsis

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

Description

gmx principal calculates the three principal axes of inertia for a group of atoms.

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 [<.dat>] (axis1.dat) (Output)
Generic data file
-a2 [<.dat>] (axis2.dat) (Output)
Generic data file
-a3 [<.dat>] (axis3.dat) (Output)
Generic data file
-om [<.dat>] (moi.dat) (Output)
Generic data 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
-[no]foo (no)
Dummy option to avoid empty array


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