[gmx-users] Box-dimensions -g_energy_output

Kavyashree M hmkvsri at gmail.com
Thu Jun 23 07:08:53 CEST 2011


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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