gmx gyrate-legacy#
Synopsis#
gmx gyrate-legacy [-f [<.xtc/.trr/...>]] [-s [<.tpr/.gro/...>]] [-n [<.ndx>]] [-o [<.xvg>]] [-acf [<.xvg>]] [-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>] [-beginfit <real>] [-endfit <real>]
Description#
gmx gyrate-legacy
computes the radius of gyration of a molecule
and the radii of gyration about the x-, y- and z-axes,
as a function of time. The atoms are explicitly mass weighted.
The axis components corresponds to the mass-weighted root-mean-square of the radii components orthogonal to each axis, for example:
Rg(x) = sqrt((sum_i m_i (R_i(y)^2 + R_i(z)^2))/(sum_i m_i)).
With the -nmol
option the radius of gyration will be calculated
for multiple molecules by splitting the analysis group in equally
sized parts.
With the option -nz
2D radii of gyration in the x-y plane
of slices along the z-axis are calculated.
Options#
Options to specify input files:
-f
[<.xtc/.trr/…>] (traj.xtc)-s
[<.tpr/.gro/…>] (topol.tpr)-n
[<.ndx>] (index.ndx) (Optional)Index file
Options to specify output files:
-o
[<.xvg>] (gyrate.xvg)xvgr/xmgr file
-acf
[<.xvg>] (moi-acf.xvg) (Optional)xvgr/xmgr file
Other options:
-b
<time> (0)Time of first frame to read from trajectory (default unit ps)
-e
<time> (0)Time of last frame to read from trajectory (default unit ps)
-dt
<time> (0)Only use frame when t MOD dt = first time (default unit ps)
-[no]w
(no)-xvg
<enum> (xmgrace)xvg plot formatting: xmgrace, xmgr, none
-nmol
<int> (1)The number of molecules to analyze
-[no]q
(no)Use absolute value of the charge of an atom as weighting factor instead of mass
-[no]p
(no)Calculate the radii of gyration about the principal axes.
-[no]moi
(no)Calculate the moments of inertia (defined by the principal axes).
-nz
<int> (0)Calculate the 2D radii of gyration of this number of slices along the z-axis
-acflen
<int> (-1)Length of the ACF, default is half the number of frames
-[no]normalize
(yes)Normalize ACF
-P
<enum> (0)Order of Legendre polynomial for ACF (0 indicates none): 0, 1, 2, 3
-fitfn
<enum> (none)Fit function: none, exp, aexp, exp_exp, exp5, exp7, exp9
-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 until the end