Difference between revisions of "Thermostat"
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| <code>"none"</code> or <code>[[thermostat#Berendsen thermostat|"berendsen"]]</code> or <code>[[thermostat#Bussi thermostat|"bussi"]]</code> | | <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>[[thermostat_groupID]]</code>, <code>[[t_beg]]</code>, <code>[[t_end]]</code>, <code>[[tau_t]]</code>, <code>[[barostat]]</code>, <code>[[rescale_box]]</code> |
|} | |} | ||
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[[thermostat]] = "berendsen" | [[thermostat]] = "berendsen" | ||
| + | [[thermostat_groupID]] = all ! Must mention if there is a particular group of atoms, otherwise 'all' is default and need not be mentioned. | ||
[[t_beg]] = 300. # in K | [[t_beg]] = 300. # in K | ||
[[t_end]] = 300. # in K | [[t_end]] = 300. # in K | ||
Latest revision as of 13:19, 6 November 2023
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, thermostat_groupID, t_beg, t_end, tau_t, barostat, rescale_box
|
Example
thermostat = "berendsen" thermostat_groupID = all ! Must mention if there is a particular group of atoms, otherwise 'all' is default and need not be mentioned. t_beg = 300. # in K t_end = 300. # in K tau_t = 100. # in fs
Berendsen thermostat
Under construction
Bussi thermostat
Under construction
