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

[Mark Abraham]

Qiao Baofu wrote:
> 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!

In a minimization, you have no kinetic energy. Thus the potential energy 
is the total energy and nobody bothered copying over the value.

Mark