Hongyan Xiao wrote:
Hi all,
I simulated the water/air system and calculated the surface tension of
water by using g_energy. The following is the result:
Statistics over 500001 steps [ 1000.0001 thru 2000.0001 ps ], 1 data sets
All averages are exact over 500001 steps
Energy Average RMSD Fluct. Drift
Tot-Drift
-------------------------------------------------------------------------------
#Surf*SurfTen 1417.01 1894.45 1893.74 -0.179542
-179.543
Executing 'xmgrace -nxy surface-tension.xvg &'
From the result, I can obtain the water surface tension is
141.7/2=70.85 mN/m. But I want to know the error range of surface
tension I calculated. Can you help me? For example in one paper, the
simulated water surface tension is 70.94±2.25 mN/m. Can you tell me
how to obtain the error range (as ±2.25) in the gromacs? Thank you very
much!
What do you want that "error range" to measure? You've done a single
numerical experiment with an exact result. You couldn't report the
reproducibility or accuracy range from a single physical experiment either.
Mark
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