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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 7 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

Associated revisions

Revision 7d3adea6 (diff)
Added by Pascal Merz 11 days ago

Rename VRescaleThermostat to VelocityScalingTemperatureCoupling

Also moves vrescalethermostat.h/cpp to
velocityscalingtemperaturecoupling.h/cpp.

This reflects upcoming changes making the thermostat more general.
As these changes touch a lot of lines in the implementation file,
renaming the file at the same time throws git diff off. Doing the
renaming in a separate commit should therefore make for easier reviewing.

Refs #3423

Revision 627d4472 (diff)
Added by Pascal Merz 10 days ago

Refactor v-rescale thermostat to allow for other algorithms

This is pure refactoring, splitting the element class (interfaces with
the simulator and other objects) from the actual implementation of the
thermostat. This will allow to implement other thermostat algorithms
using the same infrastructure.

Refs #3423

Revision 8a9e5571 (diff)
Added by Pascal Merz 5 days ago

Implement Berendsen thermostat for modular simulator

Refs #3423

History

#1 Updated by Pascal Merz 7 months ago

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

#2 Updated by Pascal Merz 7 months ago

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

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