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MCCCS-MN

Software ·
DOI:https://doi.org/10.11578/dc.20251228.7· OSTI ID:code-172633 · Code ID:172633
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  1. University of Minnesota - Twin Cities (United States)
+ Show Developer Affiliations
The MCCCS‒MN (Monte Carlo for Complex Chemical Systems‒Minnesota) software is developed by the Siepmann research group at the University of Minnesota. MCCCS‒MN allows for the simulation of multi-component molecular systems in the canonical, isobaric-isothermal (including constant stress for solids), grand-canonical, semi-grand, and Gibbs (NVT, NPT, and more than two simulation boxes) ensembles. It uses the configurational-bias Monte Carlo method to efficiently sample phase space for linear, branched and cyclic chain molecules, the adiabatic nuclear and electronic sampling Monte Carlo method to treat many-body polarization effects, and the aggregation-volume-bias Monte Carlo algorithm to efficiently sample the spatial distribution of associating molecules. MCCCS-MN employs a molecular representation of the system where force fields contain bonded and non-bonded terms. Funding for the development of MCCCS-MN through grants from the National Science Foundation (simulation of fluid phase equilibria and chromatography) and the Department of Energy (simulation of adsorption equilibria) is gratefully acknowledged.
Software Type:
Scientific
License(s):
GNU General Public License v3.0
Programming Language(s):
Fortran
Research Organization:
University of Minnesota - Twin Cities
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); US National Science Foundation
Primary Award/Contract Number:
SC0023454
DOE Contract Number:
SC0023454
Code ID:
172633
OSTI ID:
code-172633
Country of Origin:
United States

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