SPCE/2 is a C++ Monte Carlo simulation framework to study and model solvation behavior of ions near hydrophobic interfaces based on the SPCE model of water. It is scaled for parallel execution and incorporates a cache-optimized implementation of FFT for computing Ewald sums. SPCE/2 has been used for investigating the possibility of ion-pairing effects influencing the relative propensities of ions to adsorb to aqueous interfaces.
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May 2011
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SPCE/2
Monte Carlo simulation that models water using the SPCE water model