Provided by: gromacs-data_2023.3-1ubuntu3_all 
NAME
gmx-dipoles - Compute the total dipole plus fluctuations
SYNOPSIS
gmx dipoles [-en [<.edr>]] [-f [<.xtc/.trr/...>]] [-s [<.tpr>]]
[-n [<.ndx>]] [-o [<.xvg>]] [-eps [<.xvg>]] [-a [<.xvg>]]
[-d [<.xvg>]] [-c [<.xvg>]] [-g [<.xvg>]]
[-adip [<.xvg>]] [-dip3d [<.xvg>]] [-cos [<.xvg>]]
[-cmap [<.xpm>]] [-slab [<.xvg>]] [-b <time>] [-e <time>]
[-dt <time>] [-[no]w] [-xvg <enum>] [-mu <real>]
[-mumax <real>] [-epsilonRF <real>] [-skip <int>]
[-temp <real>] [-corr <enum>] [-[no]pairs] [-[no]quad]
[-ncos <int>] [-axis <string>] [-sl <int>]
[-gkratom <int>] [-gkratom2 <int>] [-rcmax <real>]
[-[no]phi] [-nlevels <int>] [-ndegrees <int>]
[-acflen <int>] [-[no]normalize] [-P <enum>]
[-fitfn <enum>] [-beginfit <real>] [-endfit <real>]
DESCRIPTION
gmx dipoles computes the total dipole plus fluctuations of a simulation system. From this you can compute
e.g. the dielectric constant for low-dielectric media. For molecules with a net charge, the net charge
is subtracted at center of mass of the molecule.
The file Mtot.xvg contains the total dipole moment of a frame, the components as well as the norm of the
vector. The file aver.xvg contains <|mu|^2> and |<mu>|^2 during the simulation. The file dipdist.xvg
contains the distribution of dipole moments during the simulation The value of -mumax is used as the
highest value in the distribution graph.
Furthermore, the dipole autocorrelation function will be computed when option -corr is used. The output
file name is given with the -c option. The correlation functions can be averaged over all molecules
(mol), plotted per molecule separately (molsep) or it can be computed over the total dipole moment of the
simulation box (total).
Option -g produces a plot of the distance dependent Kirkwood G-factor, as well as the average cosine of
the angle between the dipoles as a function of the distance. The plot also includes gOO and hOO according
to Nymand & Linse, J. Chem. Phys. 112 (2000) pp 6386-6395. In the same plot, we also include the energy
per scale computed by taking the inner product of the dipoles divided by the distance to the third power.
EXAMPLES
gmx dipoles -corr mol -P 1 -o dip_sqr -mu 2.273 -mumax 5.0
This will calculate the autocorrelation function of the molecular dipoles using a first order Legendre
polynomial of the angle of the dipole vector and itself a time t later. For this calculation 1001 frames
will be used. Further, the dielectric constant will be calculated using an -epsilonRF of infinity
(default), temperature of 300 K (default) and an average dipole moment of the molecule of 2.273 (SPC).
For the distribution function a maximum of 5.0 will be used.
OPTIONS
Options to specify input files:
-en [<.edr>] (ener.edr) (Optional)
Energy file
-f [<.xtc/.trr/...>] (traj.xtc)
Trajectory: xtc trr cpt gro g96 pdb tng
-s [<.tpr>] (topol.tpr)
Portable xdr run input file
-n [<.ndx>] (index.ndx) (Optional)
Index file
Options to specify output files:
-o [<.xvg>] (Mtot.xvg)
xvgr/xmgr file
-eps [<.xvg>] (epsilon.xvg)
xvgr/xmgr file
-a [<.xvg>] (aver.xvg)
xvgr/xmgr file
-d [<.xvg>] (dipdist.xvg)
xvgr/xmgr file
-c [<.xvg>] (dipcorr.xvg) (Optional)
xvgr/xmgr file
-g [<.xvg>] (gkr.xvg) (Optional)
xvgr/xmgr file
-adip [<.xvg>] (adip.xvg) (Optional)
xvgr/xmgr file
-dip3d [<.xvg>] (dip3d.xvg) (Optional)
xvgr/xmgr file
-cos [<.xvg>] (cosaver.xvg) (Optional)
xvgr/xmgr file
-cmap [<.xpm>] (cmap.xpm) (Optional)
X PixMap compatible matrix file
-slab [<.xvg>] (slab.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)
View output .xvg, .xpm, .eps and .pdb files
-xvg <enum> (xmgrace)
xvg plot formatting: xmgrace, xmgr, none
-mu <real> (-1)
dipole of a single molecule (in Debye)
-mumax <real> (5)
max dipole in Debye (for histogram)
-epsilonRF <real> (0)
epsilon of the reaction field used during the simulation, needed for dielectric constant
calculation. WARNING: 0.0 means infinity (default)
-skip <int> (0)
Skip steps in the output (but not in the computations)
-temp <real> (300)
Average temperature of the simulation (needed for dielectric constant calculation)
-corr <enum> (none)
Correlation function to calculate: none, mol, molsep, total
-[no]pairs (yes)
Calculate |cos(theta)| between all pairs of molecules. May be slow
-[no]quad (no)
Take quadrupole into account
-ncos <int> (1)
Must be 1 or 2. Determines whether the <cos(theta)> is computed between all molecules in one
group, or between molecules in two different groups. This turns on the -g flag.
-axis <string> (Z)
Take the normal on the computational box in direction X, Y or Z.
-sl <int> (10)
Divide the box into this number of slices.
-gkratom <int> (0)
Use the n-th atom of a molecule (starting from 1) to calculate the distance between molecules
rather than the center of charge (when 0) in the calculation of distance dependent Kirkwood
factors
-gkratom2 <int> (0)
Same as previous option in case ncos = 2, i.e. dipole interaction between two groups of molecules
-rcmax <real> (0)
Maximum distance to use in the dipole orientation distribution (with ncos == 2). If zero, a
criterion based on the box length will be used.
-[no]phi (no)
Plot the 'torsion angle' defined as the rotation of the two dipole vectors around the distance
vector between the two molecules in the .xpm file from the -cmap option. By default the cosine of
the angle between the dipoles is plotted.
-nlevels <int> (20)
Number of colors in the cmap output
-ndegrees <int> (90)
Number of divisions on the y-axis in the cmap output (for 180 degrees)
-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
gmx(1)
More information about GROMACS is available at <http://www.gromacs.org/>.
COPYRIGHT
2023, GROMACS development team
2023.3 Oct 19, 2023 GMX-DIPOLES(1)