Abstract
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.
- Developers:
-
Siepmann, J. [1] ; Martin, Marcus [1] ; Chen, Bin [1] ; Wick, Collin [1] ; Stubbs, John [1] ; Potoff, Jeffrey [1] ; Eggimann, Becky [1] ; McGrath, Matthew [1] ; Zhao, Xin [1] ; Anderson, Kelly [1] ; Rafferty, Jake [1] ; Rai, Neeraj [1] ; Maerzke, Katie [1] ; Keasler, Samuel [1] ; Bai, Peng [1] ; Fetisov, Evgenii [1] ; Shah, Mansi [1] ; Chen, Qile [1] ; DeJaco, Robert [1] ; Chen, Jingyi [1] ; Xue, Bai [1] ; Bunner, Colin [1] ; Sun, Yangzesheng [1] ; Josephson, Tyler [1] ; Chang, Chun-Kai [1] ; Singh, Ramanish [1] ; Liu, Hsiao-Feng [1]
- University of Minnesota - Twin Cities (United States)
- Release Date:
- 2025-12-28
- Project Type:
- Open Source, Publicly Available Repository
- Software Type:
- Scientific
- Programming Languages:
-
Fortran
- Version:
- 25.1
- Licenses:
-
GNU General Public License v3.0
- Sponsoring Org.:
-
USDOE Office of Science (SC), Basic Energy Sciences (BES)Primary Award/Contract Number:SC0023454Other Award/Contract Number:SC0008688US National Science Foundation
- Code ID:
- 172633
- Research Org.:
- University of Minnesota - Twin Cities
- Country of Origin:
- United States
Citation Formats
Siepmann, J. I., Martin, Marcus G., Chen, Bin, Wick, Collin D., Stubbs, John M., Potoff, Jeffrey J., Eggimann, Becky L., McGrath, Matthew J., Zhao, Xin S., Anderson, Kelly E., Rafferty, Jake L., Rai, Neeraj, Maerzke, Katie A., Keasler, Samuel J., Bai, Peng, Fetisov, Evgenii O., Shah, Mansi S., Chen, Qile P., DeJaco, Robert F., Chen, Jingyi L., Xue, Bai, Bunner, Colin, Sun, Yangzesheng, Josephson, Tyler R., Chang, Chun-Kai, Singh, Ramanish, and Liu, Hsiao-Feng.
MCCCS-MN.
Computer Software.
https://github.com/SiepmannGroup/MCCCS-MN_v25.1.git.
USDOE Office of Science (SC), Basic Energy Sciences (BES), US National Science Foundation.
28 Dec. 2025.
Web.
doi:10.11578/dc.20251228.7.
Siepmann, J. I., Martin, Marcus G., Chen, Bin, Wick, Collin D., Stubbs, John M., Potoff, Jeffrey J., Eggimann, Becky L., McGrath, Matthew J., Zhao, Xin S., Anderson, Kelly E., Rafferty, Jake L., Rai, Neeraj, Maerzke, Katie A., Keasler, Samuel J., Bai, Peng, Fetisov, Evgenii O., Shah, Mansi S., Chen, Qile P., DeJaco, Robert F., Chen, Jingyi L., Xue, Bai, Bunner, Colin, Sun, Yangzesheng, Josephson, Tyler R., Chang, Chun-Kai, Singh, Ramanish, & Liu, Hsiao-Feng.
(2025, December 28).
MCCCS-MN.
[Computer software].
https://github.com/SiepmannGroup/MCCCS-MN_v25.1.git.
https://doi.org/10.11578/dc.20251228.7.
Siepmann, J. I., Martin, Marcus G., Chen, Bin, Wick, Collin D., Stubbs, John M., Potoff, Jeffrey J., Eggimann, Becky L., McGrath, Matthew J., Zhao, Xin S., Anderson, Kelly E., Rafferty, Jake L., Rai, Neeraj, Maerzke, Katie A., Keasler, Samuel J., Bai, Peng, Fetisov, Evgenii O., Shah, Mansi S., Chen, Qile P., DeJaco, Robert F., Chen, Jingyi L., Xue, Bai, Bunner, Colin, Sun, Yangzesheng, Josephson, Tyler R., Chang, Chun-Kai, Singh, Ramanish, and Liu, Hsiao-Feng.
"MCCCS-MN." Computer software.
December 28, 2025.
https://github.com/SiepmannGroup/MCCCS-MN_v25.1.git.
https://doi.org/10.11578/dc.20251228.7.
@misc{
doecode_172633,
title = {MCCCS-MN},
author = {Siepmann, J. I. and Martin, Marcus G. and Chen, Bin and Wick, Collin D. and Stubbs, John M. and Potoff, Jeffrey J. and Eggimann, Becky L. and McGrath, Matthew J. and Zhao, Xin S. and Anderson, Kelly E. and Rafferty, Jake L. and Rai, Neeraj and Maerzke, Katie A. and Keasler, Samuel J. and Bai, Peng and Fetisov, Evgenii O. and Shah, Mansi S. and Chen, Qile P. and DeJaco, Robert F. and Chen, Jingyi L. and Xue, Bai and Bunner, Colin and Sun, Yangzesheng and Josephson, Tyler R. and Chang, Chun-Kai and Singh, Ramanish and Liu, Hsiao-Feng},
abstractNote = {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.},
doi = {10.11578/dc.20251228.7},
url = {https://doi.org/10.11578/dc.20251228.7},
howpublished = {[Computer Software] \url{https://doi.org/10.11578/dc.20251228.7}},
year = {2025},
month = {dec}
}