List of software for Monte Carlo molecular modeling

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

• Abalone _{classical Hybrid MC}
• BOSS _classical
• CASINO _quantum{{cite journal|last1=Needs|first1=R.J.|last2=Towler|first2=M.D.|last3=Drummond|first3=N.D.|last4=Ríos|first4=P. López|title=Continuum variational and diffusion quantum Monte Carlo calculations|journal=J. Phys.: Condens. Matter|date=20 January 2010|volume=22|issue=2 |pages=023201|doi=10.1088/0953-8984/22/2/023201|arxiv=1002.2127}}
• Cassandra _classical{{cite journal|last1=Shah|first1=Jindal K.|last2=Marin-Rimoldi|first2=Eliseo|last3=Mullen|first3=Ryan Gotchy|last4=Keene|first4=Brian P.|last5=Khan|first5=Sandip|last6=Paluch|first6=Andrew S.|last7=Rai|first7=Neeraj|last8=Romanielo|first8=Lucienne L.|last9=Rosch|first9=Thomas W.|last10=Yoo|first10=Brian|last11=Maginn|first11=Edward J.|title=Cassandra: An open source Monte Carlo package for molecular simulation|journal=Journal of Computational Chemistry|date=15 July 2017|volume=38|issue=19|pages=1727–1739|doi=10.1002/jcc.24807|pmid=28436594|doi-access=free}}
• CP2K
• FEASST _classical{{cite journal|last1=Hatch|first1=Harold|last2=Mahynski|first2=Nathan|last3=Shen|first3=Vincent|title=FEASST: Free Energy and Advanced Sampling Simulation Toolkit|journal=Journal of Research of the National Institute of Standards and Technology|date=1 March 2018|volume=123|pages=1–3|doi=10.6028/jres.123.004|pmid=34877133|pmc=7339717|doi-access=free}}
• GOMC _classical{{cite journal|last1=Nejahi|first1=Younes|last2=Soroush Barhaghi|first2=Mohammad|last3=Mick|first3=Jason|last4=Jackman|first4=Brock|last5=Rushaidat|first5=Kamel|last6=Li|first6=Yuanzhe|last7=Schwiebert|first7=Loren|last8=Potoff|first8=Jeffrey|title=GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids|journal=SoftwareX|date=28 November 2018|volume=9|pages=20–27|doi=10.1016/j.softx.2018.11.005|doi-access=free}}

• Internal_Coordinate_Mechanics ICM by MolSoft _classical{{cite journal|last1=Abagyan|first1=Ruben|last2=Totrov|first2=Maxim|title=Biased probability Monte Carlo conformational searches and electrostatic calculations for peptides and proteins

|journal=J. Mol. Biol.|date=28 January 2004|volume=21;235(3)|issue=3 |pages=983–1002|doi=10.1006/jmbi.1994.1052|doi-access=free}}

• MacroModel _classical
• Materials Studio _classical
• ms2{{Cite journal|last1=Glass|first1=Colin W.|last2=Reiser|first2=Steffen|last3=Rutkai|first3=Gábor|last4=Deublein|first4=Stephan|last5=Köster|first5=Andreas|last6=Guevara-Carrion|first6=Gabriela|last7=Wafai|first7=Amer|last8=Horsch|first8=Martin|last9=Bernreuther|first9=Martin|last10=Windmann|first10=Thorsten|last11=Hasse|first11=Hans|date=December 2014|title=ms2: A molecular simulation tool for thermodynamic properties, new version release|url=http://dx.doi.org/10.1016/j.cpc.2014.07.012|journal=Computer Physics Communications|volume=185|issue=12|pages=3302–3306|doi=10.1016/j.cpc.2014.07.012|issn=0010-4655|arxiv=1507.07548|bibcode=2014CoPhC.185.3302G|s2cid=31816838}}{{Cite journal|last1=Deublein|first1=Stephan|last2=Eckl|first2=Bernhard|last3=Stoll|first3=Jürgen|last4=Lishchuk|first4=Sergey V.|last5=Guevara-Carrion|first5=Gabriela|last6=Glass|first6=Colin W.|last7=Merker|first7=Thorsten|last8=Bernreuther|first8=Martin|last9=Hasse|first9=Hans|last10=Vrabec|first10=Jadran|date=November 2011|title=ms2: A molecular simulation tool for thermodynamic properties|url=http://dx.doi.org/10.1016/j.cpc.2011.04.026|journal=Computer Physics Communications|volume=182|issue=11|pages=2350–2367|doi=10.1016/j.cpc.2011.04.026|bibcode=2011CoPhC.182.2350D|issn=0010-4655}}{{Cite journal|last1=Fingerhut|first1=Robin|last2=Guevara-Carrion|first2=Gabriela|last3=Nitzke|first3=Isabel|last4=Saric|first4=Denis|last5=Marx|first5=Joshua|last6=Langenbach|first6=Kai|last7=Prokopev|first7=Sergei|last8=Celný|first8=David|last9=Bernreuther|first9=Martin|last10=Stephan|first10=Simon|last11=Kohns|first11=Maximilian|date=May 2021|title=ms2: A molecular simulation tool for thermodynamic properties, release 4.0|url=http://dx.doi.org/10.1016/j.cpc.2021.107860|journal=Computer Physics Communications|volume=262|pages=107860|doi=10.1016/j.cpc.2021.107860|bibcode=2021CoPhC.26207860F|s2cid=232283889|issn=0010-4655}}{{Cite journal|last1=Rutkai|first1=Gábor|last2=Köster|first2=Andreas|last3=Guevara-Carrion|first3=Gabriela|last4=Janzen|first4=Tatjana|last5=Schappals|first5=Michael|last6=Glass|first6=Colin W.|last7=Bernreuther|first7=Martin|last8=Wafai|first8=Amer|last9=Stephan|first9=Simon|last10=Kohns|first10=Maximilian|last11=Reiser|first11=Steffen|date=December 2017|title=ms2: A molecular simulation tool for thermodynamic properties, release 3.0|url=http://dx.doi.org/10.1016/j.cpc.2017.07.025|journal=Computer Physics Communications|volume=221|pages=343–351|doi=10.1016/j.cpc.2017.07.025|bibcode=2017CoPhC.221..343R|issn=0010-4655}}_classical
• RASPA _classical{{cite Q|Q60395799|last1=Dubbeldam|first1=David|last2=Calero|first2=Sofía|last3=Ellis|first3=Donald E.|last4=Snurr|first4=Randall Q.|author2-link=Sofía Calero}}
• QMCPACK _quantum{{cite journal|last=Kim|first=J.|collaboration=QMCPACK|title=QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids|journal=Journal of Physics: Condensed Matter|date=27 March 2018|volume=30|issue=19|pages=195901|doi=10.1088/1361-648X/aab9c3|pmid=29582782|arxiv=1802.06922|bibcode=2018JPCM...30s5901K|s2cid=4913347}}
• Spartan _classical
• Tinker _classical
• TransRot _classical{{Citation |last1=Topper |first1=Robert Q. |title=TransRot: A Portable Software Package for Simulated Annealing Monte Carlo Geometry Optimization of Atomic and Molecular Clusters |date=2022-11-21 |url=https://pubs.acs.org/doi/abs/10.1021/bk-2022-1428.ch002 |work=ACS Symposium Series |volume=1428 |pages=19–38 |editor-last=Parish |editor-first=Carol A. |place=Washington, DC |publisher=American Chemical Society |language=en |doi=10.1021/bk-2022-1428.ch002 |isbn=978-0-8412-9743-2 |last2=Topper |first2=Steven L. |last3=Lee |first3=Sangjoon |editor2-last=Hopkins |editor2-first=Todd A.}}
• Towhee _classical{{cite journal|last=Martin|first=Marcus G.|collaboration=Towhee|title= MCCCS Towhee: a tool for Monte Carlo molecular simulation.|journal=Molecular Simulation|date=16 September 2013|volume=39|issue=14–15|pages=1212–1222|doi=10.1080/08927022.2013.828208|s2cid=97160184}}