Local vs global thermostat

[thomasloux]

Lately, I came across some discussion about the choice of thermostat regarding two kind of thermostat: local or global thermostat:https://computecanada.github.io/molmodsim-md-theory-lesson-novice/07-thermostats/index.html#:~:text=Global%20and%20local%20thermostats,work%20well%20for%20large%20solutes.

What are the pros and cons to balance when choosing the thermostat? Additionally, most MD code are run in biological context (GROMACS for instance), what about this choice in the context of cristalline structure? Same question in case of more complex structures with defects for instance.

This could be an additional motivation for the implementation of v-rescale and c-rescale, to get a global stochastic control over temperature or pressure.

[thomasloux]

Bussi, Giovanni, and Michele Parrinello. "Stochastic thermostats: comparison of local and global schemes." Computer Physics Communications 179.1-3 (2008): 26-29.

This gives some first answers although not applicable in solid state systems