g_bond1
Calculates distances between atoms version 4.5.4-dev-20110404-bc5695c
Usage
g_bond -f
traj.xtc
-n
index.ndx
-s
topol.tpr
-o
bonds.xvg
-l
bonds.log
-d
distance.xvg
-
[no]
h
-
[no]
version
-nice
int
-b
time
-e
time
-dt
time
-
[no]
w
-xvg
enum
-blen
real
-tol
real
-
[no]
aver
-
[no]
averdist
Overview
g_bond makes a distribution of bond lengths. If all is well a Gaussian distribution should be made when using a harmonic potential. Bonds are read from a single group in the index file in order i1-j1 i2-j2 through in-jn.
-tol gives the half-width of the distribution as a fraction of the bondlength ( -blen). That means, for a bond of 0.2 a tol of 0.1 gives a distribution from 0.18 to 0.22.
Option -d plots all the distances as a function of time. This requires a structure file for the atom and residue names in the output. If however the option -averdist is given (as well or separately) the average bond length is plotted instead.
Files
-f traj.xtc Input
Trajectory: xtc trr trj gro g96 pdb cpt
-n index.ndx Input
Index file
-s topol.tpr Input, Opt.
Structure+mass(db): tpr tpb tpa gro g96 pdb
-o bonds.xvg Output
xvgr/xmgr file
-l bonds.log Output, Opt.
Log file
-d distance.xvg Output, Opt.
xvgr/xmgr 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
-xvg enum xmgrace
xvg plot formatting: xmgrace, xmgr or none
-blen real -1
Bond length. By default length of first bond
-tol real 0.1
Half width of distribution as fraction of blen
-[no]averyes
Average bond length distributions
-[no]averdistyes
Average distances (turns on -d)
Known problems
- It should be possible to get bond information from the topology.
Releases
4 releases since Debian 4.0 (Etch); the text changed 3 times.