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

2007-04-11 Thread Qiao Baofu 

Hi all,

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

LJ-(SR)-4431.621905.29 1886.7 -27.08   -
919.923
Coulomb-(SR)  -35926.514398.414389.9   -50.5129   -1715.95
Potential  -46818.120524.520248.7-341.91   -
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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Re: [gmx-users] question about the total-energy of energy minimization

2007-04-11 Thread Mark Abraham 

Qiao Baofu wrote:

Hi all,

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


LJ-(SR)-4431.621905.29 1886.7 -27.08   
-919.923

Coulomb-(SR)  - 35926.514398.414389.9   -50.5129   -1715.95
Potential  -46818.120524.520248.7-341.91   
-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
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