[ase-users] Nosé-Hoover dynamics in MD module

[Teemu Peltonen]

Hi,

See the documentation of the NPT class, https://wiki.fysik.dtu.dk/ase/ase/md.html#module-ase.md.npt

It says that you should set pfactor=None to disable the barostat. Furthermore I think you should use externalstress=0. If I have understood the connection between the Nosé-Hoover and Parrinello-Rahman dynamics correctly, this should give you the Nosé-Hoover thermostat.

Regards,
Teemu Peltonen

________________________________
Lähettäjä: ase-users-bounces at listserv.fysik.dtu.dk <ase-users-bounces at listserv.fysik.dtu.dk> käyttäjän Zeyuan Tang via ase-users <ase-users at listserv.fysik.dtu.dk> puolesta
Lähetetty: keskiviikko 29. toukokuuta 2019 7.59
Vastaanottaja: ase-users at listserv.fysik.dtu.dk
Aihe: [ase-users] Nosé-Hoover dynamics in MD module

Hi all,

I'm trying to use Nosé-Hoover dynamics in MD module. On the ase website (https://wiki.fysik.dtu.dk/ase/ase/md.html#module-ase.md), it tells us "Nosé-Hoover dynamics is not implemented as a separate class, but is a special case of NPT dynamics.". I don't know the connection between Nosé-Hoover dynamics and NPT dynamics. Here is what I want:

  *   NVT simulations
  *   temperature: 400K
  *   time step: 0.5ps
  *   steps: 10000
  *   themostat: Nosé-Hoover
  *   time constant for temperature coupling: 100fs

Does anyone know how to do this in ase?

Best regards,
Zeyuan
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