Distance-scaled Force Biased Monte Carlo Simulation for Solutions containing a Strongly Interacting Solute

Abstract

The force-biased extension of the Metropolis Monte Carlo method [1] improves convergence by sampling moves preferentially along the directions of force (and torque) [2]. For solvated systems it is particularly effective [3] when coupled with the preferential sampling scheme [4] that attempts to move solvents near the solute more frequently. However, in recent force-biased simulations of aqueous ionic solutions [5] some of the water molecules in the vicinity of the solute remained essentially stationary. Only significant reduction in the stepsize produced some accepted moves.

Key Words:

• Monte Carlo
• force bias