Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method

[Image: see text] 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-Cano...

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Detalhes bibliográficos
Publicado no:J Chem Inf Model
Main Authors: Hens, Remco, Rahbari, Ahmadreza, Caro-Ortiz, Sebastián, Dawass, Noura, Erdős, Máté, Poursaeidesfahani, Ali, Salehi, Hirad S., Celebi, Alper T., Ramdin, Mahinder, Moultos, Othonas A., Dubbeldam, David, Vlugt, Thijs J. H.
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2020
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7312392/
https://ncbi.nlm.nih.gov/pubmed/32275829
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c00334
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