BRICK-CFCMC, a New Monte Carlo Simulation Code for Forcefield Based Simulations in Open Ensembles

Brick-CFCMC is a new molecular simulation code for performing Monte Carlo simulations using state-of-the-art simulation techniques. The Continuous Fractional Component (CFC) method is implemented for simulations in the NVT/NPTensembles, the Gibbs Ensemble, the Grand-Canonical Ensemble, and the Reaction Ensemble. Molecule transfers are facilitated by the use of fractional molecules which significantly improve the efficiency of the simulations. With the CFC method, one can obtain phase equilibria and properties such as chemical potentials and partial molar enthalpies/volumes directly from a single simulation. It is possible to combine trial moves from different ensembles. This enables simulations of phase equilibria in a system where also a chemical reaction takes place.

Authors: 

  • Remco Hens
  • Ahmadreza Rahbari
  • Sebastián Caro-Ortiz
  • Noura Dawass
  • Máté Erdős
  • Ali Poursaeidesfahani
  • Hirad S. Salehi
  • Alper T. Celebi
  • Mahinder Ramdin
  • Othonas A. Moultos
  • David Dubbeldam,
  • Thijs J. H. Vlugt

It is available via https://gitlab.com/ETh_TU_Delft/Brick-CFCMC

The corresponding paper is available via https://doi.org/10.1021/acs.jcim.0c00334

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