T beg - Revision history

Miguel Caro at 07:23, 30 July 2021

2021-07-30T07:23:11Z

Miguel Caro at 07:22, 30 July 2021

2021-07-30T07:22:43Z

Miguel Caro: Created page with "`t_beg` sets the target temperature, in K, for the thermostat at the beginning of a molecular dynamics simulation. The target temperature evolves with time..."

2021-07-30T07:22:18Z

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

New page

<code>t_beg</code> sets the target temperature, in K, for the [[thermostat]] at the beginning 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_snteps|number of time steps]] in the simulation.

=== Summary ===

{| class="wikitable"
|+ Summary for <code>t_beg</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_end]]</code>, <code>[[tau_t]]</code>
|}

=== Example ===

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

@@ Line 3: / Line 3: @@
 <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_nteps|number of time steps]] in the simulation.
+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 ===

T beg - Revision history

Miguel Caro at 07:23, 30 July 2021

Miguel Caro at 07:22, 30 July 2021

Miguel Caro: Created page with "t_beg sets the target temperature, in K, for the thermostat at the beginning of a molecular dynamics simulation. The target temperature evolves with time..."

Miguel Caro: Created page with "`t_beg` sets the target temperature, in K, for the thermostat at the beginning of a molecular dynamics simulation. The target temperature evolves with time..."