toma0052 wrote:
Hi,
I posted a question a few days ago regarding the calculation of the
surface tension of a lipid bilayer in Gromacs. The response that I got was
to use the option "#Surf*SurfTens" in g_energy. I am not really sure how
to do this. I have looked at the g-energy file in Gromacs, and I don't see
any option that is "#Surf*SurfTens". Maybe the file name is wrong, or I am
running an older version of Gromacs or something. Let me know if is there
is a way to calculate the surface tension of a lipid bilayer within the
Gromacs program, or if it is necessary for me to modify the code. (The
more detailed the better. I am new to Gromacs)
yes, print the diagonal terms of the pressure tensor, and assuming you
surface is normal to the Z-axis you have
gamma = (Pzz - (Pxx+Pyy)/2) / Lz
where Lz is the box length. If you have two surfaces you have to divide
by two.
Thanks,
Mike Tomasini
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David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
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