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- unstable 2023.4-2
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GMX-ANALYZE(1) | GROMACS | GMX-ANALYZE(1) |

# NAME¶

gmx-analyze - Analyze data sets

# SYNOPSIS¶

gmx analyze [-f[<.xvg>]] [-ac[<.xvg>]] [-msd[<.xvg>]] [-cc[<.xvg>]]

[-dist[<.xvg>]] [-av[<.xvg>]] [-ee[<.xvg>]]

[-fitted[<.xvg>]] [-g[<.log>]] [-[no]w] [-xvg<enum>]

[-[no]time] [-b<real>] [-e<real>] [-n<int>] [-[no]d]

[-bw<real>] [-errbar<enum>] [-[no]integrate]

[-aver_start<real>] [-[no]xydy] [-[no]regression]

[-[no]luzar] [-temp<real>] [-fitstart<real>]

[-fitend<real>] [-filter<real>] [-[no]power]

[-[no]subav] [-[no]oneacf] [-acflen<int>]

[-[no]normalize] [-P<enum>] [-fitfn<enum>]

[-beginfit<real>] [-endfit<real>]

# DESCRIPTION¶

**gmx analyze** reads an ASCII file and analyzes data sets. A
line in the input file may start with a time (see option **-time**) and
any number of *y*-values may follow. Multiple sets can also be read
when they are separated by & (option **-n**); in this case only one
*y*-value is read from each line. All lines starting with # and @ are
skipped. All analyses can also be done for the derivative of a set (option
**-d**).

All options, except for **-av** and **-power**, assume that
the points are equidistant in time.

**gmx analyze** always shows the average and standard deviation
of each set, as well as the relative deviation of the third and fourth
cumulant from those of a Gaussian distribution with the same standard
deviation.

Option **-ac** produces the autocorrelation function(s). Be
sure that the time interval between data points is much shorter than the
time scale of the autocorrelation.

Option **-cc** plots the resemblance of set i with a cosine of
i/2 periods. The formula is:

2 (integral from 0 to T of y(t) cos(i pi t) dt)^2 / integral from 0 to T of y^2(t) dt

This is useful for principal components obtained from covariance analysis, since the principal components of random diffusion are pure cosines.

Option **-msd** produces the mean square displacement(s).

Option **-dist** produces distribution plot(s).

Option **-av** produces the average over the sets. Error bars
can be added with the option **-errbar**. The errorbars can represent the
standard deviation, the error (assuming the points are independent) or the
interval containing 90% of the points, by discarding 5% of the points at the
top and the bottom.

Option **-ee** produces error estimates using block averaging.
A set is divided in a number of blocks and averages are calculated for each
block. The error for the total average is calculated from the variance
between averages of the m blocks B_i as follows: error^2 = sum (B_i -
<B>)^2 / (m*(m-1)). These errors are plotted as a function of the
block size. Also an analytical block average curve is plotted, assuming that
the autocorrelation is a sum of two exponentials. The analytical curve for
the block average is:

f(t) = sigma``*``sqrt(2/T ( alpha (tau_1 ((exp(-t/tau_1) - 1) tau_1/t + 1)) + (1-alpha) (tau_2 ((exp(-t/tau_2) - 1) tau_2/t + 1)))),

where T is the total time. alpha, tau_1 and tau_2 are obtained by fitting f^2(t) to error^2. When the actual block average is very close to the analytical curve, the error is sigma``*``sqrt(2/T (a tau_1 + (1-a) tau_2)). The complete derivation is given in B. Hess, J. Chem. Phys. 116:209-217, 2002.

Option **-filter** prints the RMS high-frequency fluctuation of
each set and over all sets with respect to a filtered average. The filter is
proportional to cos(pi t/len) where t goes from -len/2 to len/2. len is
supplied with the option **-filter**. This filter reduces oscillations
with period len/2 and len by a factor of 0.79 and 0.33 respectively.

Option **-g** fits the data to the function given with option
**-fitfn**.

Option **-power** fits the data to b t^a, which is accomplished
by fitting to a t + b on log-log scale. All points after the first zero or
with a negative value are ignored.

Option **-luzar** performs a Luzar & Chandler kinetics
analysis on output from *gmx hbond*. The input file can be taken
directly from **gmx hbond -ac**, and then the same result should be
produced.

Option **-fitfn** performs curve fitting to a number of
different curves that make sense in the context of molecular dynamics,
mainly exponential curves. More information is in the manual. To check the
output of the fitting procedure the option **-fitted** will print both
the original data and the fitted function to a new data file. The fitting
parameters are stored as comment in the output file.

# OPTIONS¶

Options to specify input files:

**-f**[<.xvg>] (graph.xvg)- xvgr/xmgr file

Options to specify output files:

**-ac**[<.xvg>] (autocorr.xvg) (Optional)- xvgr/xmgr file
**-msd**[<.xvg>] (msd.xvg) (Optional)- xvgr/xmgr file
**-cc**[<.xvg>] (coscont.xvg) (Optional)- xvgr/xmgr file
**-dist**[<.xvg>] (distr.xvg) (Optional)- xvgr/xmgr file
**-av**[<.xvg>] (average.xvg) (Optional)- xvgr/xmgr file
**-ee**[<.xvg>] (errest.xvg) (Optional)- xvgr/xmgr file
**-fitted**[<.xvg>] (fitted.xvg) (Optional)- xvgr/xmgr file
**-g**[<.log>] (fitlog.log) (Optional)- Log file

Other options:

**-[no]w**(no)- View output
*.xvg*,*.xpm*,*.eps*and*.pdb*files **-xvg**<enum> (xmgrace)- xvg plot formatting: xmgrace, xmgr, none
**-[no]time**(yes)- Expect a time in the input
**-b**<real> (-1)- First time to read from set
**-e**<real> (-1)- Last time to read from set
**-n**<int> (1)- Read this number of sets separated by &
**-[no]d**(no)- Use the derivative
**-bw**<real> (0.1)- Binwidth for the distribution
**-errbar**<enum> (none)- Error bars for
**-av**: none, stddev, error, 90 **-[no]integrate**(no)- Integrate data function(s) numerically using trapezium rule
**-aver_start**<real> (0)- Start averaging the integral from here
**-[no]xydy**(no)- Interpret second data set as error in the y values for integrating
**-[no]regression**(no)- Perform a linear regression analysis on the data. If
**-xydy**is set a second set will be interpreted as the error bar in the Y value. Otherwise, if multiple data sets are present a multilinear regression will be performed yielding the constant A that minimize chi^2 = (y - A_0 x_0 - A_1 x_1 - ... - A_N x_N)^2 where now Y is the first data set in the input file and x_i the others. Do read the information at the option**-time**. **-[no]luzar**(no)- Do a Luzar and Chandler analysis on a correlation function and related as
produced by
*gmx hbond*. When in addition the**-xydy**flag is given the second and fourth column will be interpreted as errors in c(t) and n(t). **-temp**<real> (298.15)- Temperature for the Luzar hydrogen bonding kinetics analysis (K)
**-fitstart**<real> (1)- Time (ps) from which to start fitting the correlation functions in order to obtain the forward and backward rate constants for HB breaking and formation
**-fitend**<real> (60)- Time (ps) where to stop fitting the correlation functions in order to
obtain the forward and backward rate constants for HB breaking and
formation. Only with
**-gem** **-filter**<real> (0)- Print the high-frequency fluctuation after filtering with a cosine filter of this length
**-[no]power**(no)- Fit data to: b t^a
**-[no]subav**(yes)- Subtract the average before autocorrelating
**-[no]oneacf**(no)- Calculate one ACF over all sets
**-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

# SEE ALSO¶

More information about GROMACS is available at
<*http://www.gromacs.org/*>.

# COPYRIGHT¶

2024, GROMACS development team

January 30, 2024 | 2024 |