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It might be helpful to start using a unit package like openff-units to help keep track of units for force field parameters, hessians and geometries as we regularly swap between nanometer, bohr and angstrom for the geometries for example. The package also provides an easy way to convert between different unit systems and is pulled in by the openff-toolkit so its already in the environment.
The text was updated successfully, but these errors were encountered:
It might be helpful to start using a unit package like openff-units to help keep track of units for force field parameters, hessians and geometries as we regularly swap between nanometer, bohr and angstrom for the geometries for example. The package also provides an easy way to convert between different unit systems and is pulled in by the openff-toolkit so its already in the environment.
The text was updated successfully, but these errors were encountered: