From a3dd20f396af61072a75d9f257ec363319bd0908 Mon Sep 17 00:00:00 2001 From: Bernadette Mohr Date: Fri, 26 Jul 2024 20:05:23 +0200 Subject: [PATCH] Updated test --- atomisticparsers/gromacs/parser.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py index b8f0e96..adffacc 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 / ureg.avogadro_number) * ((1000 * ureg.joule) / ureg.kilojoule) + self._gro_energy_units = (ureg.kilojoule / MOL) * ((1000 * ureg.joule) / ureg.kilojoule) self._thermo_ignore_list = ["Time", "Box-X", "Box-Y", "Box-Z"] self._base_calc_map = { "Temperature": ("temperature", ureg.kelvin),