Feature #3423
Feature #3417: Make modular simulator feature-complete
Implement additional temperature and pressure control algorithms for modular simulator
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
Associated revisions
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
Implement Berendsen thermostat for modular simulator
Refs #3423
History
#1 Updated by Pascal Merz 9 months ago
- Related to Feature #2944: Roadmap for thermostats / barostats in new propagation/integration scheme added
#2 Updated by Pascal Merz 9 months ago
- Related to Feature #3428: Implement SIMD version of modular simulator propagators added
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