[gmx-users] Re: Box-dimensions -g_energy_output

[Kavyashree M]

Dear users,

Any suggestions?

Thank you
M. Kavyashree

On Thu, Jun 23, 2011 at 10:38 AM, Kavyashree M <hmkvsri at gmail.com> 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.
>
> Thank you
> with regards
> M.Kavyashree
>
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