[gmx-users] Doubt about g_energy.

IÑIGO SAENZ inigo.saenz01 at estudiant.upf.edu
Thu Nov 13 11:46:34 CET 2014


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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