Thermostat
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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