Bo Zhou wrote:
Hi all,
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).
Energy Average RMSD Fluct. Drift
Tot-Drift
-------------------------------------------------------------------------------
#Surf*SurfTen 1136.5 2557.05 2557 0.00852598
51.1559
<====== ############### ==>
<==== A V E R A G E S ====>
<== ############### ======>
Pressure (bar)
-1.93061e+02 -6.88599e-01 -1.66823e-02
-6.84564e-01 -1.93953e+02 -2.93803e-02
7.79006e-03 -6.97915e-03 -9.87987e+01
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.
How did you calculate it? Did you divide the average pressures by the
average box length? Or did you compute gamma for each step and average
that (this is automatically done in the simulation and stored in the
energy file). The two ways of computing are not the same.
--
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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