Parameters needed in the DRF model

In order to perform a DRF calculation two types of parameters (model atomic charges and atomic polarizabilities) for each type of atom in the MM part are required. The point charges should represent at least the permanent molecular dipole moment, and the distributed atomic polarizabilities the full molecular polarizability tensor. The atomic charges can straightforward be obtained using e.g. Multipole Derived Charges (MDC) [See section MDC] and the distributed polarizabilities by adopting standard parameters or refitting them to match the calculated polarizability tensor [146,147]. This allows for a simple procedure to obtain the solvent model parameters which subsequently can be used in the DRF calculation.