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barostat

Julien Steffen edited this page May 3, 2023 · 1 revision

barostat [identifier]

For NPT simulations with dynamic set the algorithm how the pressure shall be applied to the periodic system. The current choices are:

  • nose-hoover: Sets the Nose-Hoover chain barostat, the damping of the external variable might be changed with (baro_damp).
  • Berendsen: Sets the simple Berendsen barostat.

Needs to be part of the npt section.

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