[gmx-users] density calculation of genbox

[Tobias Unruh]

Mark, thank you for reply!

In the output file of genbox the 'right' box size is written:
    8.80000   8.80000   8.80000

Tobias

On Fri, 7 Mar 2008, Mark Abraham wrote:

> 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
> _______________________________________________