Configurational-Bias Algorithms

Configurational-Bias Monte Carlo (CBMC)

Allows for the efficient sampling of the conformational space of linear chain molecules in condensed phases

Coupled-Decoupled Configurational-Bias Monte Carlo (CD-CBMC)

Allows for the efficient sampling of the conformational space of branched chain molecules

  • M.G. Martin, and J.I. Siepmann, 'Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes', J. Phys. Chem. B. 103, 4508-4517 (1999).

Self-Adapting Fixed-Endpoint Configurantional-Bias Monte Carlo (SAFE-CBMC)

Allows for the efficient sampling of the conformational space of cyclic molecules and high-molecular-weight polymers

  • C.D. Wick, and J.I. Siepmann, 'Self-adapting fixed-endpoint configurational-bias Monte Carlo method for the regrowth of interior segments of chain molecules with strong intramolecular interactions', Macromolecules. 33, 7207-7218 (2000).

Aggregation-Volume-Bias Monte Carlo (AVBMC)

Allows for the efficient sampling of the spatial distribution of aggregating (hydrogen-bonding) molecules

Adiabatic Nuclear Electronic Sampling Monte Carlo (ANES-MC)

Allows for the efficient sampling of polarizable force fields

  • B. Chen, and J.I. Siepmann, 'Monte Carlo algorithms for simulating systems with adiabatic separation of electronic and nuclear degrees of freedom', Theor. Chem. Acc.. 103, 87-104 (1999).
  • B. Chen, J.J. Potoff, and J.I. Siepmann, 'Adiabatic nuclear and electronic sampling Monte Carlo simulations in the Gibbs ensemble: Application to polarizable force fields for water', J. Phys. Chem. B. 104, 2378-2390 (2000).

Aggregation-Volume-Bias Monte Carlo with Self-Adaptive Umbrella Sampling and Histogram Reweighting (AVUS-HR)

Allows for the exceedingly efficient sampling of nucleation phenomena

  • B. Chen, J.I. Siepmann, and M.L. Klein, 'Simulating vapor-liquid nucleation of water: A combined histogram-reweighting and aggregation-volume-bias Monte Carlo investigation for fixed-charge and polarizable models', J. Phys. Chem. A. 109, 1137-1145 (2005).

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