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Update README.md
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gabkrenzer authored Oct 4, 2022
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# Heat Capacity Calculations From Molecular Dynamics
The heat capacity can be extracted from Molecular Dynamics (MD) simulations run at different temperatures using two different methods:
1. Computing the numerical derivative of energy, $E$, with respect to temperature, $T$: $C=\frac{dE}{dT}$.
2. Using the equation: $C_{v}=\frac{\lange E^2 \rangle-\langle E \rangle^2}{k_{B}T^2}$.
2. Using the equation: $C_{v}=\frac{\langle E^2 \rangle-\langle E \rangle^2}{k_{B}T^2}$.

Both methods should give similar results.

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