[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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