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)
- CP2K
- FEASST classical[2] (download is free of charge)
- GOMC classical[3] (download is free of charge)
- HyperChem classical
- MacroModel classical
- Materials Studio classical
- RASPA classical[4] (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[5] (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. PMID 28436594.
- Hatch, Harold; Mahynski, Nathan; Shen, Vincent (1 March 2018). "FEASST: Free Energy and Advanced Sampling Simulation Toolkit". Journal of Research of the National Institute of Standards and Technology. 123. doi:10.6028/jres.123.004.
- Nejahi, Younes; Soroush Barhaghi, Mohammad; Mick, Jason; Jackman, Brock; Rushaidat, Kamel; Li, Yuanzhe; Schwiebert, Loren; Potoff, Jeffrey (28 November 2018). "GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids". SoftwareX. 9: 20–27. doi:10.1016/j.softx.2018.11.005.
- 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 (19): 195901. arXiv:1802.06922. Bibcode:2018JPCM...30s5901K. doi:10.1088/1361-648X/aab9c3. PMID 29582782.
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