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g_dihMain Table of Contents |
VERSION 4.5
Thu 26 Aug 2010
| VERSION 4.5 |
g_dih can do two things. The default is to analyze dihedral transitions by merely computing all the dihedral angles defined in your topology for the whole trajectory. When a dihedral flips over to another minimum an angle/time plot is made.
The opther option is to discretize the dihedral space into a number of bins, and group each conformation in dihedral space in the appropriate bin. The output is then given as a number of dihedral conformations sorted according to occupancy.
| option | filename | type | description |
|---|---|---|---|
| -f | traj.xtc | Input | Trajectory: xtc trr trj gro g96 pdb cpt |
| -s | topol.tpr | Input | Run input file: tpr tpb tpa |
| -o | hello.out | Output | Generic output file |
| option | type | default | description |
|---|---|---|---|
| -[no]h | gmx_bool | no | Print help info and quit |
| -[no]version | gmx_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) |
| -[no]w | gmx_bool | no | View output xvg, xpm, eps and pdb files |
| -[no]sa | gmx_bool | no | Perform cluster analysis in dihedral space instead of analysing dihedral transitions. |
| -mult | int | -1 | mulitiplicity for dihedral angles (by default read from topology) |