Computational Chemistry 3.6 - Thermal Energy

Short lecture on thermal energy and velocities in molecular systems.
The temperature of a molecular system is directly related to the kinetic energy of the atoms. Using the temperature, we can determine the distribution of atomic velocities to randomly select from and assign initial velocities in molecular dynamics simulations.
Notes Slide: i.imgur.com/kLS...
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[@nrc1977]

Amazing lectures, thank you. One suggestion: you are using V for velocity, volume, and potential energy, which might be confusing.

[@dubito0ergo0cogito]

kinetic energy (which is equal to total energy) for ideal gas is (3/2)nRT not nRT, so first equation on the top right is not true, I am right?

[@acetonewong4608]

yes you are right

[@acetonewong4608]

technically it's f/2 nRT