A coupled polarization-matrix inversion and iteration approach for accelerating the dipole convergence in a polarizable potential function.

ABSTRACT: A coupled polarization-matrix inversion and iteration (CPII) method is described to achieve and accelerate the convergence of induced dipoles for condensed phase systems employing polarizable intermolecular potential functions (PIPF). The present PIPF is based on the Thole interaction dipole model in which all atomic pair interactions are considered, including those that are directly bonded covalently. Although induced dipoles can be obtained both by inverting a 3N x 3N polarization-matrix where N is the number of polarizable sites, or by a direct iterative approach, the latter approach is more efficient computationally for large systems in molecular dynamics simulations. It was found that induced dipole moments failed to converge in the direct iterative approach if 1-2, 1-3, and 1-4 intra

SUBMITTER: Xie W 

PROVIDER: S-EPMC2765495 | biostudies-literature | 2009 Mar

REPOSITORIES: biostudies-literature