From 97be6ce7463e4b475b471f41f23ee1ffbe3fe987 Mon Sep 17 00:00:00 2001 From: Gabriel Krenzer <52633008+gabkrenzer@users.noreply.github.com> Date: Tue, 4 Oct 2022 12:30:35 +0100 Subject: [PATCH] Update README.md --- MLFF/heat_capacity/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/MLFF/heat_capacity/README.md b/MLFF/heat_capacity/README.md index 6fa2bbe..e65e4b5 100644 --- a/MLFF/heat_capacity/README.md +++ b/MLFF/heat_capacity/README.md @@ -1,7 +1,7 @@ # 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.