I have a molecular Dynamics simulation and want to calculate the heat capacity with constant volume of my material.
As output parameters I can get temperature, potential energy, kinetic energy, total energy, enthalpy, pressure, volume and density.
I once saw a calculation only with temperature and total energy. But it like a year ago and I cannot find it anymore. (But I guess this would be possible).
I get my data as a huge table with the value for each time step, so I can take the average for the last x timesteps in Matlab or use it in other ways.
My simulation is already on a constant volume, so my output values are under constant volume.
EDIT: I forgot 2 important information. I can calculate the mass of my material per hand and I raised my temperature from 300K to 320K in 0.2 Nanoseconds (I heat up around 1000 atoms. That should explain the fast heating)