API reference

Gromacs

gro_exp.utils.msd(filename[, is_print, ...])	The function enables a display of the MSD history calculated by Gromacs by reading out a Gromacs xvg output file.
gro_exp.utils.msd_fit(data_msd[, area, ...])	Function to fit the msd calculated with gromacs by hand.
gro_exp.utils.density(filename[, is_print, ...])	The function enables a calculation of the mean density in as simulation box and can plot the density over the box.

Experimental Data (pyDDB)

gro_exp.ddb
gro_exp.utils

Benchmark

gro_exp.utils.bench_plot(ns_day, cpus[, nodes])	Function to plot speedup and cpu efficieny over the CPUs.
gro_exp.utils.bench_table(ns_day, cpus, ns)	Function to plot speedup and cpu efficieny over the CPUs.