Temperature
The temperature in a molecular dynamics simulation is related to
the average kinetic energy of the atoms in the simulation. The
equipartition theorem says that each degree of freedom has the same
kinetic energy,
where kB is the Boltzmann constant. For our simulation
there are only 2 degrees of freedom (monatomic and 2 dimensional).
Hence, the temperature is calculated by,
where N is the total number of atoms and mi and vi
are the mass and velocity of atom i.
David Wolff
Last modified: Wed Sep 2 16:28:07 PDT 1998