List of software for Monte Carlo molecular modeling explained

This is a list of computer programs that use Monte Carlo methods for molecular modeling.

• Abalone _{classical Hybrid MC}
• BOSS _classical
• CASINO _quantum^[1]
• Cassandra _classical^[2]
• CP2K
• FEASST _classical^[3]
• GOMC _classical^[4]
• Internal_Coordinate_Mechanics ICM by MolSoft _classical^[5]
• MacroModel _classical
• Materials Studio _classical
• ms2^{[6] [7] [8] [9]} _classical
• RASPA _classical^[10]
• QMCPACK _quantum^[11]
• Spartan _classical
• Tinker _classical
• TransRot _classical
• Towhee _classical^[12]

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
• www.molsoft.com

References

1. Needs. R.J.. Towler. M.D.. Drummond. N.D.. Ríos. P. López. Continuum variational and diffusion quantum Monte Carlo calculations. J. Phys.: Condens. Matter. 20 January 2010. 22. 2 . 023201. 10.1088/0953-8984/22/2/023201. 1002.2127.
2. 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.. Cassandra: An open source Monte Carlo package for molecular simulation. Journal of Computational Chemistry. 15 July 2017. 38. 19. 1727–1739. 10.1002/jcc.24807. 28436594. free.
3. Hatch. Harold. Mahynski. Nathan. Shen. Vincent. FEASST: Free Energy and Advanced Sampling Simulation Toolkit. Journal of Research of the National Institute of Standards and Technology. 1 March 2018. 123. 1–3. 10.6028/jres.123.004. 34877133. 7339717. free.
4. Nejahi. Younes. Soroush Barhaghi. Mohammad. Mick. Jason. Jackman. Brock. Rushaidat. Kamel. Li. Yuanzhe. Schwiebert. Loren. Potoff. Jeffrey. GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids. SoftwareX. 28 November 2018. 9. 20–27. 10.1016/j.softx.2018.11.005. free.
5. Abagyan. Ruben. Totrov. Maxim. Biased probability Monte Carlo conformational searches and electrostatic calculations for peptides and proteins. J. Mol. Biol.. 28 January 2004. 21;235(3). 3 . 983–1002. 10.1006/jmbi.1994.1052. free.
6. Glass. Colin W.. Reiser. Steffen. Rutkai. Gábor. Deublein. Stephan. Köster. Andreas. Guevara-Carrion. Gabriela. Wafai. Amer. Horsch. Martin. Bernreuther. Martin. Windmann. Thorsten. Hasse. Hans. December 2014. ms2: A molecular simulation tool for thermodynamic properties, new version release. Computer Physics Communications. 185. 12. 3302–3306. 10.1016/j.cpc.2014.07.012. 0010-4655. 1507.07548. 2014CoPhC.185.3302G. 31816838.
7. Deublein. Stephan. Eckl. Bernhard. Stoll. Jürgen. Lishchuk. Sergey V.. Guevara-Carrion. Gabriela. Glass. Colin W.. Merker. Thorsten. Bernreuther. Martin. Hasse. Hans. Vrabec. Jadran. November 2011. ms2: A molecular simulation tool for thermodynamic properties. Computer Physics Communications. 182. 11. 2350–2367. 10.1016/j.cpc.2011.04.026. 2011CoPhC.182.2350D. 0010-4655.
8. Fingerhut. Robin. Guevara-Carrion. Gabriela. Nitzke. Isabel. Saric. Denis. Marx. Joshua. Langenbach. Kai. Prokopev. Sergei. Celný. David. Bernreuther. Martin. Stephan. Simon. Kohns. Maximilian. May 2021. ms2: A molecular simulation tool for thermodynamic properties, release 4.0. Computer Physics Communications. 262. 107860. 10.1016/j.cpc.2021.107860. 2021CoPhC.26207860F. 232283889. 0010-4655.
9. Rutkai. Gábor. Köster. Andreas. Guevara-Carrion. Gabriela. Janzen. Tatjana. Schappals. Michael. Glass. Colin W.. Bernreuther. Martin. Wafai. Amer. Stephan. Simon. Kohns. Maximilian. Reiser. Steffen. December 2017. ms2: A molecular simulation tool for thermodynamic properties, release 3.0. Computer Physics Communications. 221. 343–351. 10.1016/j.cpc.2017.07.025. 2017CoPhC.221..343R. 0010-4655.
10. Dubbeldam. David. Calero. Sofía. Ellis. Donald E.. Snurr. Randall Q.. Sofía Calero.
11. Kim. J.. QMCPACK. QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids. Journal of Physics: Condensed Matter. 27 March 2018. 30. 19. 195901. 10.1088/1361-648X/aab9c3. 29582782. 1802.06922. 2018JPCM...30s5901K. 4913347.
12. Martin. Marcus G.. Towhee. MCCCS Towhee: a tool for Monte Carlo molecular simulation.. Molecular Simulation. 16 September 2013. 39. 14–15. 1212–1222. 10.1080/08927022.2013.828208. 97160184.