[gmx-users] error range of surface tension

Hongyan Xiao hyxiao at mail.ipc.ac.cn
Wed Dec 24 08:19:05 CET 2008

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  
#Surf*SurfTen               1417.01    1894.45    1893.74  -0.179542   
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!

H. Y. Xiao
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