temperature
Syntax
temperature boolean temp

boolean
= t or ft is true f is false

temp
= nonnegative 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 quasistatic simulations, boolean
must be f and the temperature, which is effectively 0 K, is irrelevant.
Related commands
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.
Related files
thermostat.f90
, langevin_dynamics.f90
, and langevin_vel.f90
Default
temperature t 10.