Distance-scaled Force Biased Monte Carlo Simulation for Solutions containing a Strongly Interacting Solute |
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Authors: | Mihaly Mezei |
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Affiliation: | Department of Chemistry and Center for Study in Gene Structure and Function , Hunter College and the Graduate Center of the CUNY , New York , NY , 10021 , USA |
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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. |
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Keywords: | Monte Carlo force bias |
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