Could HOOMD-Blue do the affine deformation?

[maojinyuan]

Hi there,

I am currently using HOOMD version 2.9.7 to perform deformation simulations.

While working on uniaxial stretching, I couldn't find the arguments for square root interpolation. For example:
update.box_resize(Lx = hoomd.variant.linear_interp([(0, Lx0), (1e6, Lx1)]), Ly = hoomd.variant.linear_interp([(0, Ly0), (1e6, Ly1)]), Lz = hoomd.variant.linear_interp([(0, Lz0), (1e6, Lz1)]))

When resizing the box with Lx changing from Lx0 to Lx1 using linear_interp, the values for Ly1 and Lz1 should be Ly0/sqrt(2) and Lz0/sqrt(2), respectively. Am I missing any arguments to accomplish this?

Thanks in advance!

[mphoward]

You can define a CustomVariant in currently supported versions of HOOMD:

https://hoomd-blue.readthedocs.io/en/v4.8.1/module-hoomd-variant.html#hoomd.variant.Variant

Otherwise, you can add more points to your linear interpolation to approximate a square root.

[joaander]

You'll want to use a custom BoxVariant