Electrostatics of a polarizable force field based on the Thole point dipole model
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چکیده
منابع مشابه
Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes.
A polarizable intermolecular potential function (PIPF) employing the Thole interacting dipole (TID) polarization model has been developed for liquid alkanes and amides. In connection with the internal bonding terms of the CHARMM22 force field, the present PIPF-CHARMM potential provides an adequate description of structural and thermodynamic properties for liquid alkanes and for liquid amides th...
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تاریخ انتشار 2011