[gmx-users] g_energy averages

David L. Bostick dbostick at physics.unc.edu
Wed Jul 17 18:55:36 CEST 2002


I use g_energy on an edr file from a constant surface tension simulation.
I printed out Box-X, Box-Y, and Box-Z lengths and Press-XX, Press-YY, and
Press-ZZ pressures.  I am trying to fine tune a bilayer/protein system in
order to preserve the xy-area of the box.  I parsed the xvg file using a
simple awk script in order to calculate area, surface tension, average
pressures.. etc, but when comparing the values to those generated by
g_energy, there is a small discrepancy.  I am pretty sure I am calculating
things  correctly.  Does g_energy use some other precision for it's
calculation of averages and so forth?


David Bostick					Office: 262 Venable Hall
Dept. of Physics and Astronomy			Phone:  (919)962-0165
Program in Molecular and Cellular Biophysics
UNC-Chapel Hill
CB #3255 Phillips Hall				dbostick at physics.unc.edu
Chapel Hill, NC 27599	           		http://www.unc.edu/~dbostick

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