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Remove kinetic energy contribution from virtual sites #4839

Merged
merged 1 commit into from
Dec 14, 2023
Merged

Remove kinetic energy contribution from virtual sites #4839

merged 1 commit into from
Dec 14, 2023

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jngrad
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@jngrad jngrad commented Dec 11, 2023

Fixes #4838

Description of changes:

  • fix virtual sites regression introduced in ESPResSo 4.2.0
  • update description of MASS and ROTATIONAL_INERTIA features

@jngrad
Remove kinetic energy contribution from virtual sites
c759ee8 
Virtual sites no longer contribute a kinetic energy. The regression
was introduced in 4.2.0 by a4d5b76.
@jngrad jngrad added this to the ESPResSo 4.2.2 milestone Dec 11, 2023
@reinaual
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We had a similar discussion in a meeting about this already a while back about thermalization of virtual sites, but I don't remember the outcome of it.
Probably there are use-cases for both, virtual sites having internal rotational degrees of freedom and not...
I guess this mainly affects virtual sites carrying a dipole moment, which is why I suggest @RudolfWeeber to decide on it.

@reinaual reinaual requested review from RudolfWeeber and removed request for reinaual December 12, 2023 10:53
@jngrad
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jngrad commented Dec 13, 2023

Offline discussion with @RudolfWeeber: this is indeed a bug. Once the propagators PR is merged (#4820), we will have the possibility to implement the feature mentioned by @reinaual in a physically correct way, i.e. by setting the virtual particle propagation flags to TRANS_VS_RELATIVE + ROT_LANGEVIN. But this is a long-term plan.

@jngrad jngrad added the automerge Merge with kodiak label Dec 14, 2023
@kodiakhq kodiakhq bot merged commit 504fd38 into espressomd:python Dec 14, 2023
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@jngrad jngrad deleted the fix-4838 branch December 14, 2023 17:42
@RudolfWeeber
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@ Alex, the current implementation of virtual sites never integrates the vs' rotatoinal degrees of freedom. With the propagatoin PR, this will become switchable.

jngrad pushed a commit to jngrad/espresso that referenced this pull request Jan 2, 2024
@kodiakhq @jngrad
Remove kinetic energy contribution from virtual sites (espressomd#4839)
3a79e65 
Fixes espressomd#4838

Description of changes:
- fix virtual sites regression introduced in ESPResSo 4.2.0
- update description of `MASS` and `ROTATIONAL_INERTIA` features
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@christophlohrmann christophlohrmann christophlohrmann approved these changes

@RudolfWeeber RudolfWeeber RudolfWeeber approved these changes

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Virtual sites can have non-zero kinetic energy
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@jngrad @reinaual @RudolfWeeber @christophlohrmann