Difference between revisions of "Thermostat"
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Miguel Caro (talk | contribs) (Created page with "<code>thermostat</code> sets the thermostating method. Currently, the accepted options are: # <code>"none"</code> for no thermostating (if no barostat nor rescale_b...") |
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# <code>"none"</code> for no thermostating (if no [[barostat]] nor [[rescale_box|box rescaling]] are chosen either, this leads to a constant-energy ''NVE'' simulation) | # <code>"none"</code> for no thermostating (if no [[barostat]] nor [[rescale_box|box rescaling]] are chosen either, this leads to a constant-energy ''NVE'' simulation) | ||
| − | # <code>"berendsen"</code> for the [[Thermostat#Berendsen thermostat]] | + | # <code>"berendsen"</code> for the [[Thermostat#Berendsen thermostat|Berendsen thermostat]] |
| − | # <code>"bussi"</code> for the [[Thermostat#Bussi thermostat]] | + | # <code>"bussi"</code> for the [[Thermostat#Bussi thermostat|Bussi thermostat]] |
=== Summary === | === Summary === | ||
| Line 17: | Line 17: | ||
| Optional | | Optional | ||
| String | | String | ||
| − | | <code>"none"</code> or <code>[[thermostat#Berendsen thermostat]]</code> or <code>[[thermostat#Bussi thermostat|"bussi"]]</code> | + | | <code>"none"</code> or <code>[[thermostat#Berendsen thermostat|thermostat]]</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 07:03, 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 thermostat or "bussi"
|
"none"
|
MD options, t_beg, t_end, tau_t, barostat, rescale_box
|
Example
barostat = "berendsen" t_beg = 300. # in K t_end = 300. # in K tau_t = 100. # in fs
Berendsen thermostat
Under construction
Bussi thermostat
Under construction
