Abstract
Two different quantum mechanics/molecular mechanics molecular dynamics simulation techniques (QM/MM-MD) are compared using as an example the hydrated manganous ion. One includes a perturbation field composed of point charges representing the bulk solvent molecules polarizing the QM region in addition to a quantum chemically derived two-body potential. The other includes the two-body potential plus a three-body correction function. In both simulations, the QM region comprises the ion and its first hydration shell and hence includes all many-body terms up to the QM frontier. The structure of the hydrated ion is discussed in terms of radial distribution functions, coordination numbers, and angular distributions. The results show that both QM/MM-MD techniques agree well with experimental findings for the first-shell hydration structure. QM/MM-MD including point charges has been found to be a satisfactory and economic alternative in studying the first hydration shell without the need to undergo the time-consum...
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