Chain configurational bias moves

In the case of long polymer chains, the insertion or deletion of entire molecules required for grand canonical ensemble simulations is difficult, even when configurational bias techniques are employed. In that case it is beneficial to implement configurational bias moves in the context of an expanded ensemble formalism [17], which essentially allows one to create or delete a smaller number of sites of a molecule (as opposed to an entire chain) in each trial move, thereby increasing the likelihood of acceptance. The... 

FIG. 8 Rate of decay of the bond autocorrelation function (b(t)) for cyclic (ring) chains of 100 sites, using local moves and topological configurational bias moves, as a function of CPU time. 

The polymer literature yields a variety of specialized move types in particular for lattice homopolymers [110]. Sampling methods like the slithering snake and reptation algorithms (see ref. Ill and references therein) or the original configurational-bias/chain growth algorithms [112,113] were specifically... 

The configurational bias Monte Carlo method involves three types of move. Two of these are translational or rotational moves of the entire molecule, which are performed in the conventional way. The third type of move is a conformational change. A chain is selected at random and one of the segments within it is also randomly chosen. That part of the chain that lies above or below the segment (chosen with equal probability) is discarded and an... 

In its simplest form, a configurational bias trial move for a linear polymer chain involves cutting off a terminal part of the chain, and regrowing the end sites using an energetic bias (Fig. 5). Such a move is inspired by the seminal work of Rosenbluth and Rosenbluth [13]. In the canonical ensemble, the algorithm for this move is as follows [14,15] ... 

To make Monte Carlo moves of long chain molecules possible, Siepmann and Frenkel developed the configurational-bias Monte Carlo technique for lattice models. This technique is based on the early work of Rosenbluth and Rosenbluth and Harris and Rice. This technique has since been extended to continuum models by Frenkel et al. and de Pablo et al. ... 

FrenkeP has recently given a comprehensive review of configurational bias methods for simulation of polymers here we merely outline the main ideas behind them (also see Figure 2). In a configurational bias Monte Carlo move, a number of segments from one end of the chain are deleted. These... 

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