Jumos.jl icon indicating copy to clipboard operation
Jumos.jl copied to clipboard

Published 20 hours ago • verified publisher icon Luthaf

Thermostating and barostating

Open Luthaf opened this issue 9 years ago • 0 comments

Another meta-issue about thermostating and barostating the system. There are two ways to do this :

Enforcing the parameters after the integration

This can be done by modifying the current frame after the integration has been performed

  • [x] Velocity rescaling thermostat
  • [ ] Andersen thermostat
  • [x] Berendsen thermostat

Using a custom integrator

  • [ ] Berendsen barostat
  • [ ] Nose-Hoover barostat/thermostat
  • [ ] Chains of Nose-Hoover barostat/thermostat

Luthaf avatar Dec 17 '14 13:12 Luthaf