# A brief history of the introduction of generalized ensembles to Markov chain Monte Carlo simulations

@article{Berg2016ABH, title={A brief history of the introduction of generalized ensembles to Markov chain Monte Carlo simulations}, author={Bernd A. Berg}, journal={The European Physical Journal Special Topics}, year={2016}, volume={226}, pages={551-565} }

Abstract
The most efficient weights for Markov chain Monte Carlo calculations of physical observables are not necessarily those of the canonical ensemble. Generalized ensembles, which do not exist in nature but can be simulated on computers, lead often to a much faster convergence. In particular, they have been used for simulations of first order phase transitions and for simulations of complex systems in which conflicting constraints lead to a rugged free energy landscape. Starting off with…

## 7 Citations

### Multisequence algorithm for coarse-grained biomolecular simulations: Exploring the sequence-structure relationship of proteins.

- BiologyThe Journal of chemical physics
- 2017

A generalized-ensemble algorithm for coarse-grained simulations of biomolecules which allows the thermodynamic behavior of two or more sequences to be determined in a single multisequence run is considered and the potential for a large-scale coverage of sequence space is explored.

### From particle condensation to polymer aggregation

- Physics
- 2018

We draw an analogy between droplet formation in dilute particle and polymer systems. Our arguments are based on finite-size scaling results from studies of a two-dimensional lattice gas to…

### Computational study of the biophysics of protein conformational switching

- Biology
- 2018

A generalized-ensemble algorithm for biomolecular simulations that is able to calculate the thermodynamic behavior of many sequences in a single run is developed and tested and suggests that the all-α to all-β fold switch of its carboxyl-terminal domain is thermodynamically favored.

### LEARNING AND ENHANCING IMPORTANT FLUCTUATIONS IN MODEL HAMILTONIAN SYSTEMS by Freddy

- Physics
- 2019

Title of Thesis: LEARNING AND ENHANCING IMPORTANT FLUCTUATIONS INMODEL HAMILTONIAN SYSTEMS Freddy Alexis Cisneros Master of Science, 2019 Thesis directed by: Pratyush Tiwary, Dept. of Chemistry &…

### Molecular Dynamics Simulations of PAMAM and PPI Dendrimers Using the GROMOS-Compatible 2016H66 Force Field

- ChemistryJ. Chem. Inf. Model.
- 2019

The natural building-block based strategy adopted in the definition of 2016H66, together with a careful parametrization of the chemical functional groups to reproduce thermodynamic properties in environments of different polarity, and also the ability to accurately reproduce the expected structural and dynamic features of dendrimers make this force field an attractive option for the simulation of such systems.

### Ant colony optimization for variable selection in discriminant linear analysis

- Computer ScienceJournal of Chemometrics
- 2020

The proposed ACO‐LDA presents a metaheuristic that mimics the ant's cooperative behavior, randomly depositing pheromones at vector elements corresponding to the most relevant variables, which can minimize generalization problems commonly associated with multicollinearity.

### Recent advances in phase transitions and critical phenomena

- The European Physical Journal Special Topics
- 2017

## References

SHOWING 1-10 OF 56 REFERENCES

### New approach to Monte Carlo calculation of the free energy: Method of expanded ensembles

- Physics
- 1992

We propose a new effective Monte Carlo (MC) procedure for direct calculation of the free energy in a single MC run. The partition function of the expanded ensemble is introduced including a sum of…

### Application of the Monte Carlo Method to the Lattice‐Gas Model. I. Two‐Dimensional Triangular Lattice

- Physics
- 1959

The Monte Carlo numerical method for obtaining statistical mechanical averages in the petite canonical ensemble has been applied to the two‐dimensional triangular lattice‐gas model. The Monte Carlo…

### Efficient, multiple-range random walk algorithm to calculate the density of states.

- Computer SciencePhysical review letters
- 2001

A new Monte Carlo algorithm is presented that permits us to directly access the free energy and entropy, is independent of temperature, and is efficient for the study of both 1st order and 2nd order phase transitions.

### Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling

- Economics
- 1977

### Monte Carlo Estimation of the Free Energy by Multistage Sampling

- Physics
- 1972

A method is described for estimating the free energy and entropy of an assembly of particles. This is done by using Metropolis Monte Carlo techniques to generate energy distributions from which we…

### Monte Carlo Sampling Methods Using Markov Chains and Their Applications

- Mathematics
- 1970

SUMMARY A generalization of the sampling method introduced by Metropolis et al. (1953) is presented along with an exposition of the relevant theory, techniques of application and methods and…

### Simulated tempering: a new Monte Carlo scheme

- Physics
- 1992

We propose a new global optimization method (Simulated Tempering) for simulating effectively a system with a rough free-energy landscape (i.e., many coexisting states) at finite nonzero temperature.…

### Parallel tempering algorithm for conformational studies of biological molecules

- Computer Science
- 1997