Difference between revisions of "Thermostat"
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Miguel Caro (talk | contribs) m (→Example) |
Miguel Caro (talk | contribs) m (→Summary) |
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| Optional | | Optional | ||
| String | | String | ||
| − | | <code>"none"</code> or <code>[[thermostat#Berendsen thermostat| | + | | <code>"none"</code> or <code>[[thermostat#Berendsen thermostat|"berendsen"]]</code> or <code>[[thermostat#Bussi thermostat|"bussi"]]</code> |
| <code>"none"</code> | | <code>"none"</code> | ||
| [[MD options]], <code>[[t_beg]]</code>, <code>[[t_end]]</code>, <code>[[tau_t]]</code>, <code>[[barostat]]</code>, <code>[[rescale_box]]</code> | | [[MD options]], <code>[[t_beg]]</code>, <code>[[t_end]]</code>, <code>[[tau_t]]</code>, <code>[[barostat]]</code>, <code>[[rescale_box]]</code> | ||
Revision as of 07:12, 30 July 2021
thermostat sets the thermostating method. Currently, the accepted options are:
"none"for no thermostating (if no barostat nor box rescaling are chosen either, this leads to a constant-energy NVE simulation)"berendsen"for the Berendsen thermostat"bussi"for the Bussi thermostat
Summary
| Required/optional | Type | Accepted values | Default | See also |
|---|---|---|---|---|
| Optional | String | "none" or "berendsen" or "bussi"
|
"none"
|
MD options, t_beg, t_end, tau_t, barostat, rescale_box
|
Example
thermostat = "berendsen" t_beg = 300. # in K t_end = 300. # in K tau_t = 100. # in fs
Berendsen thermostat
Under construction
Bussi thermostat
Under construction
