Configurational bias method

Recently, recursive sampling has been combined with configurational bias methods (see Section III.D). In the Pruned-enriched Rosenbluth method of Grassberger [11], the number of copies of a growing chain is either reduced (pruning) or increased (enrichment) based on the chain s... 

Frenkel [3,7] has recently given a review of configurational bias methods for simulation of polymers. An account of these methods and their application to phase equilibria calculations is also described in the first chapter in this volume (by I. Siepmann). Here we merely outline the main ideas behind them (see also Fig. 1). In a configurational bias Monte Carlo move... 

The essence of the configurational bias Monte Carlo method is that a growing molecule is preferentially directed (i.e. biased) towards acceptable structures The effects of these biases can then be removed by modifying the acceptance rules The configurational bias methods are based upon work published in 1955 by Rosenbluth and Rosenbluth... 

In principle, this method can also be applied to multichain systems, but the problem of correcting for the bias becomes even more severe. In practice, one therefore has to resort to the configurational bias method which is an extension of the Rosenbluth sampling (see Chapter 7). But, inversely restricted sampling is still one of the possible options for not too large... 

Once the bounds for 9 have been established, several orientations of the bond vector b,-, i are sampled according to the usual configurational bias method, and one is selected from the probability distribution given by Eq. (14). 

Configurational Bias methods have now also been used to simulate molecules with strong intramolecular potentials [37,38] in that case, it is necessary to incorporate such potentials in the biasing factors used to generate trial orientations. If the trial orientations are proposed at random, the efficiency of the trial move is low, due to high intramolecular energies... 

In some cases, in particular lattice and polymeric systems, volume change moves may be hard to perform, but particle insertions and deletions may be relatively easy, especially when using configurational-bias methods. Escobedo and de Pablo [46,47] proposed a modification of the Gibbs-Duhem approach that is based on the expression... 

Configurational-bias methods trace their ancestry to biased sampling for lattice polymer configurations proposed by Rosenbluth and Rosenbluth [85]. Development of configurational-bias methods for canonical and grand canonical simulations and for continuous-space models took place in the early 1990s [86-90] and dramatically expanded the range of intermolecular potential models that can be studied by the methods described in the previous sections. 

Van Erp and Bolhuis proposed several enhancements of TIS in [138], notably a configurational bias method to prune unsuccessful pathways. 

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