Thermostat

thermostat sets the thermostating method. Currently, the accepted options are:

1. "none" for no thermostating (if no barostat nor box rescaling are chosen either, this leads to a constant-energy NVE simulation)
2. "berendsen" for the Berendsen thermostat
3. "bussi" for the Bussi thermostat

Summary

Summary for thermostat keyword

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