This PR tentatively fixes a bug in the default Evaluator schema for calculating the enthalpy of vaporisation, whereby the box size provided to packmol is too small causing a failure.
Here the default mass_density input of the build_coordinates_gas protocol is reduced from 0.95 g / mL to 0.1 g / mL
Description
This PR tentatively fixes a bug in the default Evaluator schema for calculating the enthalpy of vaporisation, whereby the box size provided to packmol is too small causing a failure.
Here the default
mass_density
input of thebuild_coordinates_gas
protocol is reduced from 0.95 g / mL to 0.1 g / mLStatus