[gmx-users] How to calculate Box Vectors in the last line of the .gro file?

[Todor Antonijevic]

Hi,

I cannot obtain the last line (box vectors *1.82060 1.82060 1.82060*) of
the .gro file.

*Can anyone explain me how the last line is calculated?*

The example is from the manual:

"MD of 2 waters, t= 0.0

    6
    1WATER  OW1    1   0.126   1.624   1.679  0.1227 -0.0580  0.0434
    1WATER  HW2    2   0.190   1.661   1.747  0.8085  0.3191 -0.7791
    1WATER  HW3    3   0.177   1.568   1.613 -0.9045 -2.6469  1.3180
    2WATER  OW1    4   1.275   0.053   0.622  0.2519  0.3140 -0.1734
    2WATER  HW2    5   1.337   0.002   0.680 -1.0641 -1.1349  0.0257
    2WATER  HW3    6   1.326   0.120   0.568  1.9427 -0.8216 -0.0244

   *1.82060 1.82060 1.82060*"

Thank you very much