[gmx-users] positive 1-4 energy sum

[merc mertens]

hello,

below are energies calculated for a 10 ns run.
the sum of the 1-4 terms should not be positive, i think.
does anyone know what could be the problem? 
i use these parameters:

rlist                        = 0.9 
coulombtype                  = PME 
rcoulomb                     = 0.9 
rvdw                         = 1.0 

--> g_energy output:

Statistics over 5000001 steps [ 0.0000 thru 10000.0000 ps ], 7 data sets

Energy                      Average       RMSD     Fluct.      Drift  Tot-Drift
-------------------------------------------------------------------------------
LJ-14                       26332.9    112.725    112.232 -0.00364844   -36.4844
Coulomb-14                   256395    475.441    412.468  0.0819133    819.133
LJ-(SR)                      135435    981.874     981.08  0.0136749    136.749
LJ-(LR)                     -3757.3    3.99437    3.99433 -6.70857e-06 -0.0670857
Coulomb-(SR)             -1.4232e+06    1538.71    1413.21  -0.210844   -2108.44
Potential                -1.46317e+06     1119.7    911.325  -0.225359   -2253.59
Total-Energy             -1.16712e+06    942.923    679.441  -0.226485   -2264.85

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