MCCCS-MN
MCCCS-MN is a free, open-source Monte Carlo software tailored for simulations of phase and adsorption equilibria in the Gibbs ensemble using the TraPPE force field. MCCCS-MN is particularly efficient for equilibria involving multiple condensed phases and articulated molecules. MCCCS–MN uses hybrid MPI/OpenMP for parallel execution, has been adapted to processors with high-bandwidth MCDRAM, and workflows with specific I/O handling allow for capacity jobs at DOE Leadership Computing Facilities.
Software Application
Documentation
Publications
P. Bai, M.Y. Jeon, L. Ren, C. Knight, M.W. Deem, M. Tsapatsis, and J.I. Siepmann, “Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling,” Nat. Commun. 6, art. no. 5912 (2014).
T.R. Josephson, R. Singh, M.S. Minkara, and J.I. Siepmann, "Partial molar properties from molecular simulation using multiple linear regression," Mol. Phys., online (2019).