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  5. incorrect surface tension value

unanswered incorrect surface tension value

  • maruthi
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11 years 9 months ago #1048 by maruthi
incorrect surface tension value was created by maruthi
Hi all,
I want to calculate surface tension of martini water for which i have prepared water box which is extended in z direction i.e., of size 10 10 30 , The values of surface tension are as follows,

Last energy frame read 300000 time 30000.000

Statistics over 3000001 steps [ 0.0000 through 30000.0000 ps ], 1 data sets
All statistics are over 600001 points

Energy Average Err.Est. RMSD Tot-Drift
#Surf*SurfTen -1.55955 5.5 1050.82 0.146791 (bar nm)

You may want to use the -driftcorr flag in order to correct
for spurious drift in the graphs. Note that this is not
a substitute for proper equilibration and sampling!
You should select the temperature in order to obtain fluctuation properties.

Here i have some questions,
1) why surface tension value is negative?
2) It is not matching with the experimental value surface tension value of water ?
3) How do we know that the surface is created in the extended direction?

Please help me to understand this ,


Thanking you,
Mohan

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  1. Force Fields
  3. Water
  5. incorrect surface tension value
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