[gmx-users] question about the total-energy of energy minimization

[Qiao Baofu]

Hi all,

I run an energy minization, then calculated the energy, obtained the
following results:

LJ-(SR)                    -4431.62    1905.29     1886.7     -27.08   -
919.923
Coulomb-(SR)          -35926.5    14398.4    14389.9   -50.5129   -1715.95
Potential                  -46818.1    20524.5    20248.7    -341.91   -
11614.9
Kinetic-En.                       0          0          0
0          0
Total-Energy                     0          0          0          0
0
Temperature                     0          0          0          0
0

Why the Total-energy is not the sum of Potential and Kinetic-En.?  Thanks!
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