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Feature #3423

Feature #3417: Make modular simulator feature-complete

Implement additional temperature and pressure control algorithms for modular simulator

Added by Pascal Merz 4 months ago.

Status:
New
Priority:
Normal
Assignee:
Category:
mdrun
Difficulty:
uncategorized
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Description

Currently, the modular simulator implements

  • v-rescale
  • Parrinello-Rahman (both md and md-vv)

Legacy simulator implements

  • Berendsen T-coupling
  • Nose-Hoover, Nose-Hoover chains
  • v-rescale
  • Berendsen P-coupling
  • Parrinello-Rahman (md only)
  • MTTK (md-vv, Parrinello-Rahman equivalent with Nose-Hoover, no constraints)

To be able to call modular simulator feature-complete, we need to either implement all algorithms in the second list into modular simulator, or officially deprecate them.


Related issues

Related to GROMACS - Feature #2944: Roadmap for thermostats / barostats in new propagation/integration schemeNew
Related to GROMACS - Feature #3428: Implement SIMD version of modular simulator propagatorsNew

History

#1 Updated by Pascal Merz 4 months ago

  • Related to Feature #2944: Roadmap for thermostats / barostats in new propagation/integration scheme added

#2 Updated by Pascal Merz 4 months ago

  • Related to Feature #3428: Implement SIMD version of modular simulator propagators added

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