Hens, R. (author), Rahbari, A. (author), Caro Ortiz, S.A. (author), Dawass, N. (author), Erdös, M. (author), Poursaeidesfahani, A. (author), Seyed Salehi, H. (author), Celebi, A.T. (author), Ramdin, M. (author), Moultos, O. (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author) We present a new molecular simulation code, Brick-CFCMC, 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/NPT ensembles, the Gibbs Ensemble, the Grand-Canonical Ensemble, and the Reaction Ensemble. Molecule transfers...
journal article 2020
