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
Cassandra _classical[1]
CP2K
FEASST _classical[2]
GOMC _classical[3]
MacroModel _classical
Materials Studio _classical
RASPA _classical[4]
QMCPACK _quantum[5]
Spartan _classical
Tinker _classical
Towhee _classical[6]

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.
Martin, Marcus G.; et al. (Towhee) (16 September 2013). ": MCCCS Towhee: a tool for Monte Carlo molecular simulation". Molecular Simulation. doi:10.1080/08927022.2013.828208.

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[1] 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.

[2] 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.

[3] 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.

[4] 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.

[5] 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.

[6] Martin, Marcus G.; et al. (Towhee) (16 September 2013). ": MCCCS Towhee: a tool for Monte Carlo molecular simulation". Molecular Simulation. doi:10.1080/08927022.2013.828208.

List of software for Monte Carlo molecular modeling

See also

References