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Brownian dynamics: fix also disables rotation #4547

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christophlohrmann opened this issue Aug 8, 2022 · 1 comment · Fixed by #4548
Closed

Brownian dynamics: fix also disables rotation #4547

christophlohrmann opened this issue Aug 8, 2022 · 1 comment · Fixed by #4548

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@christophlohrmann
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christophlohrmann commented Aug 8, 2022

MNWE:

from espressomd import System
import numpy as np

system = System(box_l=3 * [1.])
system.time_step = 0.01
system.cell_system.skin = 1
part = system.part.add(pos=3 * [0.], rotation=3 * [True], ext_torque=[0, 0, 1])

system.thermostat.set_brownian(kT=0., gamma=1., gamma_rotation=1., seed=41)
system.integrator.set_brownian_dynamics()

system.integrator.run(10)
np.testing.assert_allclose(part.omega_lab, [0, 0, 1], atol=1e-14)

part.fix = 3 * [True]
system.integrator.run(10)
np.testing.assert_allclose(part.omega_lab, [0, 0, 1], atol=1e-14)

Langevin/VV integrator works as expected

@christophlohrmann
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found the error, PR coming soon

@kodiakhq kodiakhq bot closed this as completed in caae3ca Aug 8, 2022
@jngrad jngrad added this to the Espresso 4.2.1 milestone Nov 22, 2022
jngrad pushed a commit to jngrad/espresso that referenced this issue Nov 28, 2022
…ticles (espressomd#4548)

Fixes espressomd#4547 

Probably a copy paste error in the original code
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