T end

t_end sets the target temperature, in K, for the thermostat at the end of a molecular dynamics simulation. The target temperature evolves with time like this:

[math]\displaystyle{ T = T_\text{beg} + \frac{i_\text{step}}{N_\text{steps}} (T_\text{end} - T_\text{beg}), }[/math]

where [math]\displaystyle{ i_\text{step} }[/math] is the current time step and [math]\displaystyle{ N_\text{steps} }[/math] is the total number of time steps in the simulation.

Summary

Summary for t_end keyword

Required/optional	Type	Accepted values	Default	See also
Optional	Real	Any positive real	300.	thermostat, t_beg, tau_t

Example

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