Average energy vs Energy of average

In summary, the conversation revolves around the difference between the average energy of a system and the energy of the average structure in Molecular dynamic or Monte Carlo simulation. The person is curious about the difference and if it is possible to estimate it. They mention averaging geometries during the simulation and ask if the energy of the average structure refers to the lattice energy. The other person suggests doing the calculation to find out and explains that there is no set difference between the two energies.
  • #1
aihaike
55
0
Hey,

When performing Molecular dynamic or Monte Carlo simulation (in NPT or NVT ensemble), I'm wondering whether there is any difference between the average energy of the system and the energy of the average structure.
If there is a difference, how munch should it be? and why?
Does the the energy of the average structure refer to the lattice energy?
Thank you.
 
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  • #2
Have you tried doing the calculation to find out?
What do you mean by "energy of average structure"?
Were have you seen this term?

Generally the average energy over all states would not be the same as the energy of the average state ... there is no set "should be" difference.
 
  • #3
Hey Simon,

Thanks for replying.
During the run I average the geometiers, what I mean by energy of energy of average structure is just the energy of average geometry.
I'm wondering why there is a difference between <U> and the latter, and whether we can estimate the difference.
 

1. What is the difference between average energy and energy of average?

The terms average energy and energy of average are often used interchangeably, but they refer to two different concepts. Average energy is the total energy divided by the number of particles in a system, while energy of average refers to the average energy of a single particle in a system.

2. Which one is more important in scientific research, average energy or energy of average?

Both average energy and energy of average are important in scientific research, as they provide different insights into the behavior of a system. Average energy can give an overall picture of the energy distribution in a system, while energy of average can reveal the individual energy levels of particles.

3. How are average energy and energy of average calculated?

Average energy is calculated by dividing the total energy of a system by the number of particles in the system. Energy of average is calculated by taking the average of the energy levels of individual particles in a system.

4. Can average energy and energy of average be used interchangeably?

No, average energy and energy of average cannot be used interchangeably as they represent different quantities. Mixing up these terms can lead to incorrect interpretations and conclusions in scientific research.

5. In what situations would average energy and energy of average be useful?

Average energy and energy of average can be useful in various situations, such as studying the behavior of particles in a gas, understanding the thermal energy of a material, or calculating the energy levels of electrons in an atom. They are also important in fields such as thermodynamics, statistical mechanics, and quantum mechanics.

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