Difference between revisions of "Thermostat"
Jump to navigation
Jump to search
Miguel Caro (talk | contribs) m |
Miguel Caro (talk | contribs) m |
||
| Line 4: | Line 4: | ||
# <code>"berendsen"</code> for the [[Thermostat#Berendsen thermostat|Berendsen thermostat]] | # <code>"berendsen"</code> for the [[Thermostat#Berendsen thermostat|Berendsen thermostat]] | ||
# <code>"bussi"</code> for the [[Thermostat#Bussi thermostat|Bussi thermostat]] | # <code>"bussi"</code> for the [[Thermostat#Bussi thermostat|Bussi thermostat]] | ||
| + | |||
=== Summary === | === Summary === | ||
Revision as of 07:05, 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
