kirkwood_buff_integrals.rst

Kirkwood-Buff Integrals

The Kirkwood-Buff integrals give users information about thermodynamic properties of a system, and are directly related to the structure found from the radial distribution function. This makes their calculation very interesting for scientists, as it allows for relevant information regarding the thermodynamics or energetics of the system to be extracted simply by studying the structure of the particles. The Kirkwood-Buff integrals are related to the RDF by

G_{\alpha \beta}(r) = \int_{0}^{\infty} dr (g_{\alpha \beta}(r) - 1)

Implementation

In MDSuite we simply perform this integral and save a function corresponding to the correctly normalized Kirkwood-Buff integrals.