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Atomic level simulations on a million particles: The cell multipole method for Coulomb and London nonbond interactions
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10.In force fields descriptions of polymers/dendrimers, besides the nonbond Coulomb interactions considered here (which typically accounts for more than 90% of total calculations), there are bonding interactions to describe stretching, bending, and torsions, and nonbonding Leonard-Jones 6–12 potentials, the hydrogen-bonding 10–12 potentials, etc. The system is equilibrated with the full force field. The time and accuracy of the calculations reported here refers only to the energy and force of the nonbonding Coulombic part for one equilibrated configuration (we tested several different configurations, the changes in results are negligible). In the energy minimization of the structure, the full force field is used, with the nonbonding Coulombic part calculated either by the CMM or the cutoff methods.
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