From 983119d4f8e4c66fe8d5f1774ceecd3a038ebc9f Mon Sep 17 00:00:00 2001 From: Bernadette Mohr Date: Fri, 26 Jul 2024 18:36:00 +0200 Subject: [PATCH] Fixed incorrect conversion of kJ/mol to J --- 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 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),