(119g) Optimization of CBMC Particle Swap Moves for GEMC Simulations

Particle swap moves are usually the rate-limiting step for Gibbs ensemble Monte Carlo (GEMC) simulations of fluid phase equilibria for systems described by force fields with continuous potential functions. The acceptance probabilities for particle swap moves are often very low at low reduced temperatures and/or for molecules with articulated structures and strong orientation-dependent interactions. The configurational-bias Monte Carlo (CBMC) method can greatly aid the acceptance probabilities for articulated molecules and to a lesser extent for rigid or nearly rigid particles with a few interaction sites. The efficiency of the CBMC algorithm is influenced by multiple parameters and selection of the interactions considered in the Rosenbluth weights. In this work we assess the efficiency of different CBMC strategies for GEMC simulations using the SPC/E and TIP4P water models at 283, 343, and 473 K and demonstrate that much higher acceptance probabilities can be achieved than previously reported in the literature.