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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

  • Cassandra classical

  • CP2K

  • FEASST classical

  • GOMC classical

  • 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

  • MacroModel classical

  • Materials Studio classical

  • ms2classical

  • RASPA classical

  • QMCPACK quantum

  • Spartan classical

  • Tinker classical

  • TransRot classical

  • Towhee classical

References

References

  1. (20 January 2010). "Continuum variational and diffusion quantum Monte Carlo calculations". J. Phys.: Condens. Matter.
  2. (15 July 2017). "Cassandra: An open source Monte Carlo package for molecular simulation". Journal of Computational Chemistry.
  3. (1 March 2018). "FEASST: Free Energy and Advanced Sampling Simulation Toolkit". Journal of Research of the National Institute of Standards and Technology.
  4. (28 November 2018). "GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids". [[SoftwareX]].
  5. (December 2014). "ms2: A molecular simulation tool for thermodynamic properties, new version release". Computer Physics Communications.
  6. (November 2011). "ms2: A molecular simulation tool for thermodynamic properties". Computer Physics Communications.
  7. (May 2021). "ms2: A molecular simulation tool for thermodynamic properties, release 4.0". Computer Physics Communications.
  8. (December 2017). "ms2: A molecular simulation tool for thermodynamic properties, release 3.0". Computer Physics Communications.
  9. {{cite Q. Q60395799
  10. Kim, J.. (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.
  11. (2022-11-21). "TransRot: A Portable Software Package for Simulated Annealing Monte Carlo Geometry Optimization of Atomic and Molecular Clusters". American Chemical Society.
  12. Martin, Marcus G.. (16 September 2013). "MCCCS Towhee: a tool for Monte Carlo molecular simulation.". Molecular Simulation.
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