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In this study, we incorporate configuration mapping between simulationensembles into the successive interpolation of multistate reweighting (SIMR)method in order to increase phase space overlap between neighboring simulationensembles. This significantly increases computational efficiency over theoriginal SIMR method in many situations. We use this approach to determine thecoexistence curve of face-centered cubic-hexagonal close-packed Lennard-Jonesspheres using direct molecular dynamics and SIMR. As previously noted, thecoexistence curve is highly sensitive to the treatment of the van der Waalscutoff. Using a cutoff treatment, the chemical potential difference betweenphases is moderate and SIMR quickly finds the phase equilibrium lines with goodstatistical uncertainty. Using a smoothed cutoff results in nonphysical errorsin the phase diagram, while the use of particle mesh Ewald for the dispersionterm results in a phase equilibrium curve that is comparable with previousresults. The drastically closer free energy surfaces for this case test thelimits of this configuration mapping approach to phase diagram prediction.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Configurational mapping significantly increases the efficiency of  solid-solid phase coexistence calculations via molecular dynamics:  Determining the FCC-HCP coexistence line of Lennard-Jones particles