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

[Dr. Vitaly Chaban]

You need to set the box vectors with respect to system density or
anticipated system density.


Dr. Vitaly V. Chaban


On Sun, Jun 29, 2014 at 9:06 PM, Todor Antonijevic <t_antoni at uncg.edu> wrote:
> 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
> --
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