This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Incorporating molecular polarizabilities into simulations is a way to model multibody energies arising from electrostatics. A commonly used method to model molecular polarizabilities is through atomic polarizabilities developed by Applequist and later modified by Thole. We are interested in developing a set of atomic polarizabilities for the AMBER and GLYCAM force fields. Atomic polarizabilities can be fit by using point charge molecular probes and looking at the response of the electrostatic potential due to the probes. The resulting parameters are specific to the molecule. A method will be presented for this procedure, and the resulting parameters will be compared to atom type specific parameters that were fit to a data set of molecular polarizability tensors. A method of re-fitting the charges will also be presented and the resulting parameters will be tested against electrostatic and polarization energy of dimers.
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