Barostat sym

barostat_sym determines which degrees of freedom of the simulation box are allowed to change during barostating. Currently, the accepted options are:

1. "iso" for isotropic deformation of the simulation box, where the transformation of the lattice vectors is done according to [math]\displaystyle{ \textbf{v}' = [[1+t, 0, 0], [0, 1+t, 0], [0, 0, 1+t]] \textbf{v} }[/math];
2. "diag" for deformation of the simulation box, where the diagonal elements of the transformation matrix are allowed to differ: [math]\displaystyle{ \textbf{v}' = [[1+t_{xx}, 0, 0], [0, 1+t_{yy}, 0], [0, 0, 1+t_{zz}]] \textbf{v} }[/math].

The specific details of how the transformation matrix elements are chosen may depend on the chosen barostat.

Summary

Summary for barostat_sym keyword

Required/optional	Type	Accepted values	Default	See also
Optional	String	"iso" or "diag"	"iso"	MD options, barostat, p_beg, p_end, tau_p, gamma_p, thermostat, scale_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