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g_principalMain Table of Contents |
VERSION 4.6.3
Fri 5 Jul 2013
| VERSION 4.6.3 |
g_principal calculates the three principal axes of inertia for a group of atoms.
| option | filename | type | description |
|---|---|---|---|
| -f | traj.xtc | Input | Trajectory: xtc trr trj gro g96 pdb cpt |
| -s | topol.tpr | Input | Structure+mass(db): tpr tpb tpa gro g96 pdb |
| -n | index.ndx | Input, Opt. | Index file |
| -a1 | axis1.dat | Output | Generic data file |
| -a2 | axis2.dat | Output | Generic data file |
| -a3 | axis3.dat | Output | Generic data file |
| -om | moi.dat | Output | Generic data file |
| option | type | default | description |
|---|---|---|---|
| -[no]h | bool | no | Print help info and quit |
| -[no]version | bool | no | Print version info and quit |
| -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 or s |
| -[no]w | bool | no | View output .xvg, .xpm, .eps and .pdb files |
| -[no]foo | bool | no | Dummy option to avoid empty array |