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
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