Free energy calculations - martaenciso/BIT_FED GitHub Wiki

Free energy calculations are one of the ultimate aims of enhanced sampling techniques such as BIT_FED. In this case, it relies on the MSM matrices (click here for more information on how MSM matrices are calculated in BIT_FED).

The free energy calculation is calculated in BIT_FED using the free energy utility coded by Scott A. Gigante. We refer to its documentation for a detailed description of its algorithm.