gro_exp.utils.msd

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

The function enables a display of the MSD history calculated by Gromacs by reading out a Gromacs xvg output file.

Parameters

filenamestring

Link to gromacs analyse output file

is_printbool, optional

True to print msd diffusion coefficient

is_plotbool, optional

True to plot the msd value over the time

kwargs_line: dict, optional

Dictionary with plotting parameters for the line plot

Returns

timelist

list with the time values

msdlist

list with the msd Values

msd_difffloat

msd diffusion calculated by GROMACS

msd_diff_stdfloat

standard deviation on msd diffusion calculated by gromacs