Miguel Caro: Created page with "`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 t..."

2021-07-30T07:23:53Z

Created page with "<code>t_end</code> sets the target temperature, in K, for the thermostat at the end of a molecular dynamics simulation. The target temperature evolves with time like t..."

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<code>t_end</code> 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>T = T_\text{beg} + \frac{i_\text{step}}{N_\text{steps}} (T_\text{end} - T_\text{beg}),</math>

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

=== Summary ===

{| class="wikitable"
|+ Summary for <code>t_end</code> keyword
! style="text-align:left;"| Required/optional
! style="text-align:left;"| Type
! style="text-align:left;"| Accepted values
! style="text-align:left;"| Default
! style="text-align:left;"| See also
|-
| Optional
| Real
| Any positive real
| 300.
| <code>[[thermostat]]</code>, <code>[[t_beg]]</code>, <code>[[tau_t]]</code>
|}

=== Example ===

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

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Miguel Caro: Created page with "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 t..."

Miguel Caro: Created page with "`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 t..."