An efficient statistically converged average configuration for solvent effects

Using statistically uncorrelated solute–solvent configurations generated by Monte Carlo simulation a simpler and efficient implementation of the averaged solvent electrostatic potential is made. An average configuration alone is used such that one single quantum mechanical calculation reproduces the converged statistical average obtained from the entire simulation. Applications are presented for solvent effects in a variety of properties of acetone and aminopurine in water. In all cases, excellent agreement is obtained using the average configuration and the average from the full statistical distribution.