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<p class=MsoNormal><span lang=EN-US>Hi all,<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> I use the option “#Surf*SurfTens”
in g_engery to calculate the surface tension, but I find that I really do not
know how it works after I get some inconsistent results compared with the
calculation using the formula “gamma = 0.5*(Pzz - (Pxx+Pyy)/2) * Lz” ( there
are two surfaces here and the surfaces in normal to the Z-axis).<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>Energy
Average RMSD
Fluct. Drift Tot-Drift<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>-------------------------------------------------------------------------------<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>#Surf*SurfTen
1136.5 2557.05 2557
0.00852598 51.1559<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US><====== ###############
==><o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
<==== A V E R A G E S ====><o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US>
<== ############### ======><o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> Pressure (bar)<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> -1.93061e+02
-6.88599e-01 -1.66823e-02<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US> -6.84564e-01
-1.93953e+02 -2.93803e-02<o:p></o:p></span></p>
<p class=MsoNormal style='text-indent:21.0pt'><span lang=EN-US>7.79006e-03
-6.97915e-03 -9.87987e+01<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US>The “#Surf*SurfTens” gives a value 568.25
bar*nm, and “gamma = 0.5*(Pzz - (Pxx+Pyy)/2) * Lz” gives a value 473.54 bar*nm.
Please give me some suggestions about the inconsistency. Thanks in advance.<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
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