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Free Energy and Umbrella Sampling Methods
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The purpose of these three lectures is to introduce
methods to calculate the free energy and free energy barriers,
using the (2D) Ising model as an example.
The methods of Thermodynamic Integration (TI) and Adiabatic Switching (AS) for free energy calculation are introduced and illustrated using Matlab codes. The method of Umbrella Sampling (US) for free energy barrier calculation are illustrated using MD++. |
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