temperature

Syntax

temperature boolean temp
  • boolean = t or f

      t is true
      f is false
    
  • temp = non-negative real number

Examples

temperature t 10.
temperature t 300.

Description

This command sets whether the temperature is kept a constant in the system (boolean) for the dynamic and hybrid CAC simulations; and if yes, what is the desired temperature in K (temp).

A constant zero temperature is maintained in the system only when dyn_style = ld or qd, i.e., Langevin dynamics or quenched dynamics. Note that in this case, the equation of motion for the Langevin dynamics reduces to that for the damped dynamics.

A constant finite temperature is maintained in the system only when dyn_style = ld, i.e., Langevin dynamics. The user will get a warning message if temp is finite and if dyn_style = qd.

In quasi-static simulations, boolean must be f and the temperature, which is effectively 0 K, is irrelevant.

If boolean = t and dyn_style = vv, the user will get a warning message and the temperature temp becomes irrelevant, because the Velocity Verlet option cannot maintain a constant temperature.

thermostat.f90, langevin_dynamics.f90, and langevin_vel.f90

Default

temperature t 10.

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