Manual Error Regarding Rhombic Dodecahedral Cell?

User discussions
1

Dear GROMACS Users (and Developers),

I think I may have spotted a small error on this page of the manual, in table 6.

For the xy-square version of the Rhombic Dodecahedron, all the box vector angles are given as 60 degrees. However, the angle <ab should be 90 degrees since a and b are clearly orthogonal, right? I think this is a mistake but want to double check I’m not missing something.

Additionally, for the Truncated Octahedron, the angles <ab and <bc are given as 71.53 degrees, but I believe these should be 70.53 degrees. The latter leads to the correct volume of 0.770d^3 using:
image

Peter

2

Strange that no one noticed this before (and that I made these mistakes in the first place).

I uploaded a fix for 2024.

Thanks for reporting this.