Chain rotate

Keyword:

MOVE_CHAIN_ROTATE

Move code:

3

Status:

core

How it works

The whole chain is rotated as a rigid body about its centre of mass. On the lattice only the cardinal rotations are used - 90°, 180° or 270° (in 3D, about a randomly chosen axis) - because arbitrary angles do not map lattice sites onto lattice sites. The chain is translated so its centre of mass is at the origin, rotated, and translated back. As with translation, a rotated bead landing on an occupied site (or, under HARDWALL, straddling the boundary) rejects the move. The internal conformation is preserved; only the chain’s orientation changes.

Why detailed balance holds

The proposed rotation is chosen uniformly from the cardinal rotations, and each rotation’s inverse (e.g. 90° ↔ 270°, 180° ↔ 180°) is equally likely to be proposed for the reverse move, so the proposal is symmetric,

\[g(x\to y) = g(y\to x).\]

The move is accepted with the plain Metropolis criterion \(A = \min(1, e^{-\Delta E/T})\), satisfying detailed balance (see the primer).

Configuration

MOVE_CHAIN_ROTATEfloat

Probability of selecting a chain-rotation step (all MOVE_* must sum to 1.0).

No other tuning keywords. Like translation, rotation is most useful in dilute systems; in dense phases most rotations clash.