endstate_correction.system.read_box

endstate_correction.system.read_box(psf: CharmmPsfFile, filename: str) → CharmmPsfFile

set waterbox dimensions given the sysinfo.dat file containing the boxlengths (x,y,z) provided by CHARMM-GUI

Args:

psf (CharmmPsfFile): topology instance filename (str): filename for sysinfo file

Returns:

CharmmPsfFile: topology instance with box dimensions set