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