table of contents
g_dielectric(1) | GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c | g_dielectric(1) |
NAME¶
g_dielectric - calculates frequency dependent dielectric constantsSYNOPSIS¶
g_dielectric -f dipcorr.xvg -d deriv.xvg -o epsw.xvg -c cole.xvg -[no]h -[no]version -nice int -b time -e time -dt time -[no]w -xvg enum -[no]fft -[no]x1 -eint real -bfit real -efit real -tail real -A real -tau1 real -tau2 real -eps0 real -epsRF real -fix int -ffn enum -nsmooth intDESCRIPTION¶
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. For an estimate of the error you can run g_statistics on the ACF, and use the output thus generated for this program. The functional forms of the available functions are:FILES¶
-f dipcorr.xvg Inputxvgr/xmgr file
xvgr/xmgr 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
use fast fourier transform for correlation function
use first column as x-axis rather than first data set
Time to end the integration of the data and start to use the fit
Begin time of fit
End time of fit
Length of function including data and tail from fit
Start value for fit parameter A
Start value for fit parameter tau1
Start value for fit parameter tau2
epsilon0 of your liquid
epsilon of the reaction field used in your simulation. A value of 0 means infinity.
Fix parameters at their start values, A (2), tau1 (1), or tau2 (4)
Fit function: none, exp, aexp, exp_exp, vac, exp5, exp7, exp9 or erffit
Number of points for smoothing
SEE ALSO¶
gromacs(7)Mon 4 Apr 2011 |