[gmx-users] Doubt about g_energy.

[IÑIGO SAENZ]

Ouch!! In that case you've got reason, it is preferably to print in "e"
notation, I thought that maybe would be a possibility of obtaining that
number with more precision. Thank you very much!

2014-11-13 12:09 GMT+01:00 Mark Abraham <mark.j.abraham at gmail.com>:

> Hi,
>
> No. These numbers have been stored in single precision, so there are only
> ~6 significant digits. A form of scientific notation is clearly preferable
> to printing 7553440.
>
> Mark
>
> On Thu, Nov 13, 2014 at 11:46 AM, IÑIGO SAENZ <
> inigo.saenz01 at estudiant.upf.edu> wrote:
>
> > Hi,
> >
> > I'm running g_energy to check single points' energies and I'm getting the
> > following results.
> >
> > Energy                      Average   Err.Est.       RMSD  Tot-Drift
> >
> >
> -------------------------------------------------------------------------------
> > Bond                        57100.1         --          0          0
> > (kJ/mol)
> > Angle                       22261.2         --          0          0
> > (kJ/mol)
> > Proper Dih.                 1407.47         --          0          0
> > (kJ/mol)
> > Ryckaert-Bell.              7155.24         --          0          0
> > (kJ/mol)
> > LJ-14                       12079.9         --          0          0
> > (kJ/mol)
> > Coulomb-14                  17097.3         --          0          0
> > (kJ/mol)
> > LJ (SR)                  7.55344e+06         --          0          0
> > (kJ/mol)
> > Coulomb (SR)               -34118.9         --          0          0
> > (kJ/mol)
> >
> > Is there any way of avoiding the use of "e" notation when showing big
> > numbers? I would like to get the LJ (SR)  in a normal decimal way, as the
> > other energies.
> >
> > Thank you very much!
> > --
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