Thermostat

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thermostat sets the thermostating method. Currently, the accepted options are:

  1. "none" for no thermostating (if no barostat nor box rescaling are chosen either, this leads to a constant-energy NVE simulation)
  2. "berendsen" for the Thermostat#Berendsen thermostat
  3. "bussi" for the Thermostat#Bussi thermostat

Summary

Summary for thermostat keyword
Required/optional Type Accepted values Default See also
Optional String "none" or thermostat#Berendsen thermostat or "bussi" "none" MD options, t_beg, t_end, tau_t, barostat, rescale_box

Example

barostat = "berendsen"
t_beg = 300. # in K
t_end = 300. # in K
tau_t = 100. # in fs

Berendsen thermostat

Under construction

Bussi thermostat

Under construction

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