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Fix: correct the unit conversion between Plumed and ASE in example #6993

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Merged
mohanchen merged 2 commits into from
Mar 4, 2026
Merged

Fix: correct the unit conversion between Plumed and ASE in example #6993

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abfda5a
Fix: correct the unit conversion between Plumed and ASE in example
kirk0830 Mar 4, 2026
ae18bc1
Merge branch 'develop' into ase-mtd-unitcorr
kirk0830 Mar 4, 2026
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9 changes: 7 additions & 2 deletions interfaces/ASE_interface/examples/metadynamics.py
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Original file line number Diff line number Diff line change
Expand Up @@ -47,7 +47,12 @@
from ase.io import read
from ase.md import Bussi
from ase.md.velocitydistribution import MaxwellBoltzmannDistribution
from ase.units import fs
from ase.units import (
fs,
kJ as _kJ,
mol as _mol,
)
_ps = 1000 * fs
from ase.constraints import FixCartesian
from ase.calculators.plumed import Plumed
from abacuslite import AbacusProfile, Abacus
Expand Down Expand Up @@ -109,7 +114,7 @@
MaxwellBoltzmannDistribution(atoms, temperature_K=300)

setup = [# define the unit within the PLUMED runtime
'UNITS LENGTH=A TIME=fs ENERGY=eV',
f'UNITS LENGTH=A TIME={1/_ps} ENERGY={_mol/_kJ}',
# define the two bond lengths
'd1: DISTANCE ATOMS=1,5',
'd2: DISTANCE ATOMS=1,6',
Expand Down
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