[gmx-users] pressure average in 3.3.1

[reich at mpikg.mpg.de]

Dear Gromacs-users,

I have claculated pressures for a trajectory using g_energy. However, the
average pressure that is calculated by the program automatically is quite
different from the value I get when I average over the data in the output
file that was generated by g_energy. So is the output correct or faulty?

I have checked the mailing list and some users seemed to have the same
problem with earlier Gromacs-versions -although I haven´t found any post
that reported this for 3.3.1.


Best

Luther