gro_exp.utils.density

gro_exp.utils.density(filename, is_print=False, is_plot=False, kwargs_line={})

The function enables a calculation of the mean density in as simulation box and can plot the density over the box. As input file a gromacs xvg has to use.

Parameters

filenamestring

Link to gromacs analyse output file

is_printbool, optional

True to print the mean density

is_plotbool, optional

True to plot the density over the box length

kwargs_line: dict, optional

Dictionary with plotting parameters for the line plot

Returns

lengthlist

list over box length

densitylist

list with the density

dens_meanfloat

mean density in the simulation Box