I'm having some trouble getting accurate values for the heat capacity using M/EAM and NVT. I'm averaging the total energy output from the thermo dump. I thought this might be an issue with the timing of output vs. the timing of the thermostat, as we're looking at the variance in the energy. I ran some simulations staggering the thermo output and the thermostat, but my energy fluctuations are still extremely low; generating cp's of about 0.5 to 2.5 j/mol-K for copper at 298K. Any thoughts?
Graduate Student, Chemical Engineering
University at Buffalo