On the use of one-step perturbation to investigate the dependence of different properties of liquid water on a variation of model parameters from a single simulation†

One-step perturbation is an efficient technique to explore the relation between force-field or model parameters and properties of a molecular system in the condensed phase from a single simulation of the latter using a particular set of model parameters. The accuracy of the prediction of different properties as a function of the extent of perturbation of different model parameters is evaluated using liquid water at ambient temperature and pressure as the test system. The accuracy of predicted changes in free enthalpy, energy, radial distribution functions and dielectric permittivity due to variations in geometric, van der Waals or electrostatic interaction parameters is strongly dependent on the type of property analysed and the type of parameter varied. This is illustrated by the application of one-step perturbation to predict the properties of four models of liquid water from the four ensembles generated for these models.

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