g_dih1
Analyzes dihedral transitions version 4.5.4-dev-20110404-bc5695c
Usage
g_dih -f
traj.xtc
-s
topol.tpr
-o
hello.out
-
[no]
h
-
[no]
version
-nice
int
-b
time
-e
time
-dt
time
-
[no]
w
-
[no]
sa
-mult
int
Overview
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.
Files
-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
Options
-[no]hno
Print help info and quit
-[no]versionno
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]wno
View output .xvg, .xpm, .eps and .pdb files
-[no]sano
Perform cluster analysis in dihedral space instead of analysing dihedral transitions.
-mult int -1
mulitiplicity for dihedral angles (by default read from topology)
Releases
4 releases since Debian 4.0 (Etch); the text changed 3 times.