Barostat

barostat sets the barostating method. Currently, the accepted options are:

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

Summary

Summary for barostat keyword

Required/optional	Type	Accepted values	Default	See also
Optional	String	"none" or "berendsen"	"none"	MD options, p_beg, p_end, tau_p, gamma_p, thermostat, rescale_box

Example

barostat = "berendsen"
barostat_sym = "iso"
p_beg = 10. # in bar
p_end = 10. # in bar
tau_p = 100. # in fs
gamma_p = 10. # in units of the inverse compressibility of water

Berendsen barostat

Under construction