Efficient Monte Carlo sampling for long molecular chains
using local moves, tested on a solvated lipid bilayer
Abstract:
An improved acceptance criterion for local move Monte Carlo
method (in which trial steps change only seven consecutive torsion
angles of a polymer) is introduced.
In contrast to previous methods, not all possible loop closures are
considered, but only the most structurally conservative one.
By filtering such moves with the `reverse proximity criterion'
introduced here, detailed balance is satisfied.
Furthermore, the new method is ergodic, and is shown
to be significantly more efficient than previous methods when
applied to a fully solvated hydrocarbon chain with
bulky sidechains as well as a fully solvated lipid bilayer.