List of software for Monte Carlo molecular modeling
This is a list of computer programs that use Monte Carlo methods for molecular modeling.
- Abalone classical Hybrid MC
- BOSS classical
- ICM classical
- CASINO quantum (download is free of charge)
- Cassandra classical [1] (download is free of charge)
- FEASST classical [2] (download is free of charge)
- MacroModel classical
- Materials Studio classical
- RASPA classical [3] (download is free of charge)
- MCCCS Towhee classical (download is free of charge)
- MedeA Gibbs classical
- pi-qmc quantum (download is free of charge)
- QMCPACK quantum [4] (download is free of charge)
- Qwalk quantum (download is free of charge)
- Scienomics Chameleon classical molecular and coarse grain
- Spartan classical
- Tinker classical (download is free of charge)
- Zori quantum
See also
- List of quantum chemistry and solid state physics software
- Comparison of software for molecular mechanics modeling
- Comparison of nucleic acid simulation software
- Molecular design software
- Molecule editor
References
- ^ Shah, Jindal K.; Marin-Rimoldi, Eliseo; Mullen, Ryan Gotchy; Keene, Brian P.; Khan, Sandip; Paluch, Andrew S.; Rai, Neeraj; Romanielo, Lucienne L.; Rosch, Thomas W.; Yoo, Brian; Maginn, Edward J. (15 July 2017). "Cassandra: An open source Monte Carlo package for molecular simulation". Journal of Computational Chemistry. 38 (19): 1727–1739. doi:10.1002/jcc.24807.
- ^ Hatch, Harold; Mahynski, Nathan; Shen, Vincent (1 March 2018). "FEASST: Free Energy and Advanced Sampling Simulation Toolkit". Journal of Research of National Institute of Standards and Technology. 123. doi:10.6028/jres.123.004.
- ^ Dubbeldam, David; Calero, Sofía; Ellis, Donald E.; Snurr, Randall Q. (26 February 2015). "RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials". Molecular Simulation. 42 (2): 81–101. doi:10.1080/08927022.2015.1010082.
- ^ Kim, J.; et al. (QMCPACK) (27 March 2018). "QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids". Journal of Physics: Condensed Matter. In Press. arXiv:1802.06922. Bibcode:2018JPCM...30s5901K. doi:10.1088/1361-648X/aab9c3.