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In this review we focus on the determination of phase diagrams by computersimulation with particular attention to the fluid-solid and solid-solidequilibria. The calculation of the free energy of solid phases using theEinstein crystal and Einstein molecule methods are described in detail. It isshown that for the hard spheres solid both methods yield the same results andthat free energies of solid phases present noticeable finite size effects.Finite size corrections can be introduced, although in an approximate way, tocorrect for the dependence of the free energy on the size of the system. Thecomputation of free energies of solid phases can be extended to molecularfluids. The procedure to compute free energies of solid phases of water (icesIh, II, III, IV, V, VI, VII, VIII, IX, XI and XII) using the SPC/E and TIP4Pmodels will be described.Other methods to estimate the melting point of asolid, as the direct fluid-solid coexistence or simulations of the free surfaceof the solid will be discussed. It will be shown that the melting points of iceIh for several water models, obtained from these two methods and from freeenergy calculations agree within statistical uncertainty. Phase diagramcalculations can help to improve potential models of molecular fluids; forwater, the TIP4P/2005 model can be regarded as an improved version of TIP4P. Wewill also review some recent work on the phase diagram of the simplest ionicmodel, the restricted primitive model. Although originally devised to describeionic liquids, the model is becoming quite popular to describe chargedcolloids. Besides the possibility of obtaining fluid-solid equilibria forsimple protein models will be discussed. In these primitive models, the proteinis described by a spherical potential with certain anisotropic bonding sites.

Determination of phase diagrams via computer simulation: Methodology and applications to water, electrolytes and proteins