g_chi - calculates everything you want to know about chi and other
g_chi -s conf.gro -f traj.xtc -o order.xvg -p order.pdb -ss ssdump.dat
-jc Jcoupling.xvg -corr dihcorr.xvg -g chi.log -ot dihtrans.xvg -oh
trhisto.xvg -rt restrans.xvg -cp chiprodhisto.xvg -[no]h -nice int -b
time -e time -dt time -[no]w -[no]xvgr -r0 int -[no]phi -[no]psi
-[no]omega -[no]rama -[no]viol -[no]periodic -[no]all -[no]rad
-[no]shift -binwidth int -core_rotamer real -maxchi enum -[no]normhisto
-[no]ramomega -bfact real -[no]chi_prod -[no]HChi -bmax real -acflen
int -[no]normalize -P enum -fitfn enum -ncskip int -beginfit real
g_chi computes phi, psi, omega and chi dihedrals for all your amino
acid backbone and sidechains. It can compute dihedral angle as a
function of time, and as histogram distributions. The distributions
(histo-(dihedral)(RESIDUE).xvg) are cumulative over all residues of
If option -corr is given, the program will calculate dihedral
autocorrelation functions. The function used is C(t) = cos(chi(tau))
cos(chi(tau+t)) . The use of cosines rather than angles themselves,
resolves the problem of periodicity. (Van der Spoel & Berendsen
(1997), Biophys. J. 72, 2032-2041). Separate files for each dihedral
of each residue (corr(dihedral)(RESIDUE)(nresnr).xvg) are output, as
well as a file containing the information for all residues (argument of
With option -all, the angles themselves as a function of time for each
residue are printed to separate files (dihedral)(RESIDUE)(nresnr).xvg.
These can be in radians or degrees.
A log file (argument -g) is also written. This contains
(a) information about the number of residues of each type.
(b) The NMR 3J coupling constants from the Karplus equation.
(c) a table for each residue of the number of transitions between
rotamers per nanosecond, and the order parameter S2 of each dihedral.
(d) a table for each residue of the rotamer occupancy.
All rotamers are taken as 3-fold, except for omegas and chi-dihedrals
to planar groups (i.e. chi2 of aromatics asp and asn, chi3 of glu and
gln, and chi4 of arg), which are 2-fold. "rotamer 0" means that the
dihedral was not in the core region of each rotamer. The width of the
core region can be set with -core_rotamer
The S2 order parameters are also output to an xvg file (argument -o )
and optionally as a pdb file with the S2 values as B-factor (argument
-p). The total number of rotamer transitions per timestep (argument
-ot), the number of transitions per rotamer (argument -rt), and the 3J
couplings (argument -jc), can also be written to .xvg files.
If -chi_prod is set (and maxchi 0), cumulative rotamers, e.g.
1+9(chi1-1)+3(chi2-1)+(chi3-1) (if the residue has three 3-fold
dihedrals and maxchi = 3) are calculated. As before, if any dihedral is
not in the core region, the rotamer is taken to be 0. The occupancies
of these cumulative rotamers (starting with rotamer 0) are written to
the file that is the argument of -cp, and if the -all flag is given,
the rotamers as functions of time are written to
chiproduct(RESIDUE)(nresnr).xvg and their occupancies to
The option -r generates a contour plot of the average omega angle as a
function of the phi and psi angles, that is, in a Ramachandran plot the
average omega angle is plotted using color coding.
-s conf.gro Input
Structure file: gro g96 pdb tpr tpb tpa
-f traj.xtc Input
Trajectory: xtc trr trj gro g96 pdb cpt
-o order.xvg Output
-p order.pdb Output, Opt.
Protein data bank file
-ss ssdump.dat Input, Opt.
Generic data file
-jc Jcoupling.xvg Output
-corr dihcorr.xvg Output, Opt.
-g chi.log Output
-ot dihtrans.xvg Output, Opt.
-oh trhisto.xvg Output, Opt.
-rt restrans.xvg Output, Opt.
-cp chiprodhisto.xvg Output, Opt.
Print help 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)
View output xvg, xpm, eps and pdb files
Add specific codes (legends etc.) in the output xvg files for the
-r0 int 1
Output for Phi dihedral angles
Output for Psi dihedral angles
Output for Omega dihedrals (peptide bonds)
Generate Phi/Psi and Chi1/Chi2 ramachandran plots
Write a file that gives 0 or 1 for violated Ramachandran angles
Print dihedral angles modulo 360 degrees
Output separate files for every dihedral.
in angle vs time files, use radians rather than degrees.
Compute chemical shifts from Phi/Psi angles
-binwidth int 1
bin width for histograms (degrees)
-core_rotamer real 0.5
only the central -core_rotamer*(360/multiplicity) belongs to each
rotamer (the rest is assigned to rotamer 0)
-maxchi enum 0
calculate first ndih Chi dihedrals: 0, 1, 2, 3, 4, 5 or 6
compute average omega as a function of phi/psi and plot it in an xpm
-bfact real -1
B-factor value for pdb file for atoms with no calculated dihedral
compute a single cumulative rotamer for each residue
Include dihedrals to sidechain hydrogens
-bmax real 0
Maximum B-factor on any of the atoms that make up a dihedral, for the
dihedral angle to be considere in the statistics. Applies to database
work where a number of X-Ray structures is analyzed. -bmax = 0 means no
-acflen int -1
Length of the ACF, default is half the number of frames
-P enum 0
Order of Legendre polynomial for ACF (0 indicates none): 0, 1, 2 or
-fitfn enum none
Fit function: none, exp, aexp, exp_exp, vac, exp5, exp7 or
-ncskip int 0
Skip N points in the output file of correlation functions
-beginfit real 0
Time where to begin the exponential fit of the correlation function
-endfit real -1
Time where to end the exponential fit of the correlation function, -1
is till the end
- Produces MANY output files (up to about 4 times the number of
residues in the protein, twice that if autocorrelation functions are
calculated). Typically several hundred files are output.
- Phi and psi dihedrals are calculated in a non-standard way, using
H-N-CA-C for phi instead of C(-)-N-CA-C, and N-CA-C-O for psi instead
of N-CA-C-N(+). This causes (usually small) discrepancies with the
output of other tools like g_rama.
- -r0 option does not work properly
- Rotamers with multiplicity 2 are printed in chi.log as if they had
multiplicity 3, with the 3rd (g(+)) always having probability 0
More information about GROMACS is available at
Thu 16 Oct 2008 g_chi(1)