gmx

Python functions related to molecular dynamics (MD) simulations performed with Gromacs.

Functions

get_box_from_gro	Extract the simulation box dimensions from a .gro file.
get_compressed_file	Check if the input file or a compressed version of it exsists.
get_last_time_from_log	Extract the time of the last frame of an Gromacs MD simulation from the .log file.
get_nbins	Get the number of bins.
get_nsteps_from_mdp	Extract the maximum number of simulation steps of an Gromacs MD simulation from the .mdp file.
tail	Read the last n lines from a file.
xopen	Open a (compressed) file and return a corresponding file-like_object.