New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves.

ABSTRACT: We present several new major features added to the Monte Carlo (MC) simulation code Brick-CFCMC for phase- and reaction equilibria calculations (https://gitlab.com/ETh_TU_Delft/Brick-CFCMC). The first one is thermodynamic integration for the computation of excess chemical potentials (μ^ex). For this purpose, we implemented the computation of the ensemble average of the derivative of the potential energy with respect to the scaling factor for intermolecular interactions (⟨∂U∂λ⟩). Efficient bookkeeping is implemented so that the quantity ∂U∂λ is updated after every MC trial move with negligible computational cost. We demonstrate the accuracy and reliability of the calculation of μ^ex for sodium chloride in water. Second, we implemented hybrid MC/MD translation and rotatio

SUBMITTER: Polat HM 

PROVIDER: S-EPMC8385706 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature