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barostat
Julien Steffen edited this page May 3, 2023
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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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