[gmx-users] pressure average in 3.3.1
Mark.Abraham at anu.edu.au
Mon Dec 31 04:38:58 CET 2007
reich at mpikg.mpg.de wrote:
> 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?
Reporting some of these averages and the time ranges over which you
think they have been measured would be helpful.
> 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.
Check out appendix C of the GROMACS manual.
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