Difference between revisions of "Thermostat"
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=== Example === | === Example === | ||
| − | [[ | + | [[thermostat]] = "berendsen" |
[[t_beg]] = 300. # in K | [[t_beg]] = 300. # in K | ||
[[t_end]] = 300. # in K | [[t_end]] = 300. # in K | ||
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
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
