[gmx-users] density calculation of genbox

[Mark Abraham]

Tobias Unruh wrote:
> Hi,
> 
> I created a box (8.8 x 8.8 x 8.8 nm^3 = 681.472 nm^3) of 722 alkane 
> (C32H66) molecules (molecular weight: 450.88 g/mol). This gives a 
> density of 793.23 g/l. But genbox calculates 743.576 g/l. The atom 
> masses and numbers of atoms are ok in the input .gro file.
> 
> Some suggestions?

Check the final line of your .gro file for the actual box sizes.

Mark