Scale box

scale_box defines whether the simulation box is rescaled during the course of a molecular dynamics simulation, according to some fixed scaling factors. The general transformation is as follows (with the value of the scaling factors and whether they are fully independent from each other determined by the box_scaling_factor keyword):

[math]\displaystyle{ \textbf{v}' = [[1+t_{xx}, t_{xy}, t_{xz}], [t_{yx}, 1+t_{yy}, t_{yz}], [t_{zx}, t_{zy}, 1+t_{zz}]] \, \textbf{v}. }[/math]

Summary

Summary for scale_box keyword

Required/optional	Type	Accepted values	Default	See also
Optional	Logical	.true. or .false.	.false.	MD options, box_scaling_factor, barostat, thermostat

Example

scale_box = .true.
box_scaling_factor = 1.2