[gmx-users] Box-dimensions -g_energy_output

[Mark Abraham]

On 23/06/2011 3:08 PM, Kavyashree M wrote:
> Dear users,
>
>  In one of the simulations while calculating box dimensions
> using g_energy this output was obtained -
> Statistics over 50000001 steps [ 0.0000 through 100000.0000 ps ], 3 
> data sets
> All statistics are over 1978700 points
>
> Energy                      Average   Err.Est.       RMSD  Tot-Drift
> -------------------------------------------------------------------------------
> Box-X                     0.0453229        1.8   0.637535   -9.93022  (nm)
> Box-Y                     0.0453229        1.8   0.637535   -9.93022  (nm)
> Box-Z                     0.0320482        1.3   0.450805   -7.02173  (nm)
>
> but the dimensions of the box is different. plot attached.
> I am not able to figure out why only 1978700 data point are considered.
> Kindly give some suggestions.

You've done something wrong, but we have no idea what you've done.

Mark