ensemble
(TI)¶
This keyword is used to set up a equilibrium thermodynamic integration integrator. It is for testing purpose and its only differece from ti_spring keyword is that the lambda value is fixed instead of changing.
Syntax¶
The parameters can be specified as follows:
ensemble ti lambda <lambda> temp <temperature> tperiod <tau_temperature> spring <element_name> <spring_constant>
<temperature>
: The temperature of the simulation.<tau_temperature>
: This parameter is optional, and defaults to100
. It determines the period of the thermostat in units of the timestep. It determines how strongly the system is coupled to the thermostat.<element_name>
and<spring_constant>
: Specify the spring constants of elements.<lambda>
: The lambda value of the simulation.
Example¶
ensemble ti_spring temp 300 lambda 0.3 spring Si 6 O 5
This command uses lambda value 0.3 (30% spring force and 70% original force field). The spring constant is 6 eV/A^2 for Si and 5 eV/A^2 for O.