diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index 4f2a43a..b8f0e96 100644 --- a/atomisticparsers/gromacs/parser.py +++ b/atomisticparsers/gromacs/parser.py @@ -634,7 +634,7 @@ def __init__(self): self.mdp_std_filename = "mdout" self.xvg_parser = GromacsXvgParser() self.input_parameters = {} - self._gro_energy_units = ureg.kilojoule * MOL + self._gro_energy_units = (ureg.kilojoule / ureg.avogadro_number) * ((1000 * ureg.joule) / ureg.kilojoule) self._thermo_ignore_list = ["Time", "Box-X", "Box-Y", "Box-Z"] self._base_calc_map = { "Temperature": ("temperature", ureg.kelvin),