[gmx-users] Doubt about g_energy.

[Mark Abraham]

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!
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>