diff --git a/atomistics/calculators/ase.py b/atomistics/calculators/ase.py index fc22d50d..7f6868bc 100644 --- a/atomistics/calculators/ase.py +++ b/atomistics/calculators/ase.py @@ -156,7 +156,7 @@ def calc_molecular_dynamics_langevin_with_ase( thermo=100, timestep=1 * units.fs, temperature=100, - friction=0.002, + friction=0.01 / units.fs, output_keys=OutputMolecularDynamics.keys(), ): return _calc_molecular_dynamics_with_ase(