table of contents
g_gyrate(1) | GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c | g_gyrate(1) |
NAME¶
g_gyrate - calculates the radius of gyrationSYNOPSIS¶
g_gyrate -f traj.xtc -s topol.tpr -n index.ndx -o gyrate.xvg -acf moi-acf.xvg -[no]h -[no]version -nice int -b time -e time -dt time -[no]w -xvg enum -nmol int -[no]q -[no]p -[no]moi -nz int -acflen int -[no]normalize -P enum -fitfn enum -ncskip int -beginfit real -endfit realDESCRIPTION¶
g_gyrate computes the radius of gyration of a group of atoms and the radii of gyration about the x-, y- and z-axes, as a function of time. The atoms are explicitly mass weighted.FILES¶
-f traj.xtc InputTrajectory: xtc trr trj gro g96 pdb cpt
Structure+mass(db): tpr tpb tpa gro g96 pdb
Index file
xvgr/xmgr file
xvgr/xmgr file
OTHER OPTIONS¶
-[no]hnoPrint help info and quit
Print version info and quit
Set the nicelevel
First frame (ps) to read from trajectory
Last frame (ps) to read from trajectory
Only use frame when t MOD dt = first time (ps)
View output .xvg, .xpm, .eps and .pdb files
xvg plot formatting: xmgrace, xmgr or none
The number of molecules to analyze
Use absolute value of the charge of an atom as weighting factor instead of mass
Calculate the radii of gyration about the principal axes.
Calculate the moments of inertia (defined by the principal axes).
Calculate the 2D radii of gyration of slices along the z-axis
Length of the ACF, default is half the number of frames
Normalize ACF
Order of Legendre polynomial for ACF (0 indicates none): 0, 1, 2 or 3
Fit function: none, exp, aexp, exp_exp, vac, exp5, exp7, exp9 or erffit
Skip N points in the output file of correlation functions
Time where to begin the exponential fit of the correlation function
Time where to end the exponential fit of the correlation function, -1 is until the end
SEE ALSO¶
gromacs(7)Mon 4 Apr 2011 |