Journal of Chemical Physics, Vol.118, No.8, 3874-3879, 2003
Efficient Monte Carlo sampling for long molecular chains using local moves, tested on a solvated lipid bilayer
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. (C) 2003 American Institute of Physics.