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g_angleMain Table of Contents |
VERSION 3.1
Thu 28 Feb 2002
| VERSION 3.1 |
g_angle computes the angle distribution for a number of angles or dihedrals. This way you can check whether your simulation is correct. With option -ov you can plot the average angle of a group of angles as a function of time. With the -all option the first graph is the average, the rest are the individual angles.
With the -of option g_angle also calculates the fraction of trans dihedrals (only for dihedrals) as function of time, but this is probably only fun for a selected few.
With option -oc a dihedral correlation function is calculated.
It should be noted that the indexfile should contain atom-triples for angles or atom-quadruplets for dihedrals. If this is not the case, the program will crash.
| option | filename | type | description |
|---|---|---|---|
| -f | traj.xtc | Input | Generic trajectory: xtc trr trj gro g96 pdb |
| -s | topol.tpr | Input | Generic run input: tpr tpb tpa |
| -n | angle.ndx | Input | Index file |
| -od | angdist.xvg | Output | xvgr/xmgr file |
| -ov | angaver.xvg | Output, Opt. | xvgr/xmgr file |
| -of | dihfrac.xvg | Output, Opt. | xvgr/xmgr file |
| -ot | dihtrans.xvg | Output, Opt. | xvgr/xmgr file |
| -oh | trhisto.xvg | Output, Opt. | xvgr/xmgr file |
| -oc | dihcorr.xvg | Output, Opt. | xvgr/xmgr file |
| option | type | default | description |
|---|---|---|---|
| -[no]h | bool | no | Print help info and quit |
| -[no]X | bool | no | Use dialog box GUI to edit command line options |
| -nice | int | 19 | Set the nicelevel |
| -b | time | -1 | First frame (ps) to read from trajectory |