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I've been doing some NVT molecular dynamics calculations at a variety of temperatures. With enough runs at increasing temperature, shouldn't I be able to compute the heat capacity? Basically with dE/dT? When I try this, and convert to the appropriate units, I basically get a constant value for Cv that is approximately the high temperature classical limit. Can anyone explain why this should be the case, or what I've missed?

Cheers,

Ryan

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