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g_dielectricMain Table of Contents |
VERSION 4.6.7
Fri 29 Aug 2014
| VERSION 4.6.7 |
g_dielectric calculates frequency dependent dielectric constants from the autocorrelation function of the total dipole moment in your simulation. This ACF can be generated by g_dipoles. The functional forms of the available functions are:
One parameter: y = exp(-a_1 x),
Two parameters: y = a_2 exp(-a_1 x),
Three parameters: y = a_2 exp(-a_1 x) + (1 - a_2) exp(-a_3 x).
Start values for the fit procedure can be given on the command line.
It is also possible to fix parameters at their start value, use -fix
with the number of the parameter you want to fix.
Three output files are generated, the first contains the ACF, an exponential fit to it with 1, 2 or 3 parameters, and the numerical derivative of the combination data/fit. The second file contains the real and imaginary parts of the frequency-dependent dielectric constant, the last gives a plot known as the Cole-Cole plot, in which the imaginary component is plotted as a function of the real component. For a pure exponential relaxation (Debye relaxation) the latter plot should be one half of a circle.
| option | filename | type | description |
|---|---|---|---|
| -f | dipcorr.xvg | Input | xvgr/xmgr file |
| -d | deriv.xvg | Output | xvgr/xmgr file |
| -o | epsw.xvg | Output | xvgr/xmgr file |
| -c | cole.xvg | Output | xvgr/xmgr file |
| option | type | default | description |
|---|---|---|---|
| -[no]h | bool | no | Print help info and quit |
| -[no]version | bool | no | 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]w | bool | no | View output .xvg, .xpm, .eps and .pdb files |
| -xvg | enum | xmgrace | xvg plot formatting: xmgrace, xmgr or none |
| -[no]fft | bool | no | use fast fourier transform for correlation function |
| -[no]x1 | bool | yes | use first column as |
| -eint | real | 5 | Time to end the integration of the data and start to use the fit |
| -bfit | real | 5 | Begin time of fit |
| -efit | real | 500 | End time of fit |
| -tail | real | 500 | Length of function including data and tail from fit |
| -A | real | 0.5 | Start value for fit parameter A |
| -tau1 | real | 10 | Start value for fit parameter τ1 |
| -tau2 | real | 1 | Start value for fit parameter τ2 |
| -eps0 | real | 80 | ε0 of your liquid |
| -epsRF | real | 78.5 | ε of the reaction field used in your simulation. A value of 0 means infinity. |
| -fix | int | 0 | Fix parameters at their start values, A (2), tau1 (1), or tau2 (4) |
| -ffn | enum | none | Fit function: none, exp, aexp, exp_exp, vac, exp5, exp7, exp9 or erffit |
| -nsmooth | int | 3 | Number of points for smoothing |