get_nsteps_from_mdp
- gmx.get_nsteps_from_mdp(fname)[source]
Extract the maximum number of simulation steps of an Gromacs MD simulation from the .mdp file.
- Parameters:
fname (
str
orbytes
oros.PathLike
) – Name of the .mdp file.- Returns:
nsteps (
int
) – Maximum number of simulation steps specified in the .mdp file.- Raises:
FileNotFoundError – If the input file does not exist.
ValueError – If the input file does not contain a line that starts with “nsteps” or if “nsteps” is not followed by an equal (=) sign.