Correlations in liquid water for the TIP3P-Ewald, TIP4P-2005, TIP5P-Ewald, and SWM4-NDP models
نویسندگان
چکیده
منابع مشابه
Parallelizing a Parameterized Tip4p- Ewald Water Model
Computer simulations of liquids at a molecular level both complement and enhance experimental and theoretical descriptions of liquid properties and behavior. The algorithms require iterative updating of molecular positions as the system evolves, but the amount of computation at each step can be very time-consuming. We implement here a parallel version of a water simulation program that achieves...
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The five-site transferable interaction potential (TIP5P) for water is most accurate at reproducing experimental data when used with a simple spherical cutoff for the long-ranged electrostatic interactions. When used with other methods for treating long-ranged interactions, the model is considerably less accurate. With small modifications, a new TIP5P-like potential can be made which is very acc...
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Ewald sphere is a simple vector scheme to depict the X-ray Bragg diffraction in a crystal. A similar method, known as the nonlinear Ewald sphere, was employed to illustrate optical frequency conversion processes. We extend the nonlinear Ewald sphere to the Ewald shell construction. With the Ewald shell, a variety of quasi-phase-matching (QPM) effects, such as the collective envelope effect asso...
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In this work, we develop the accurate error estimates for three state-of-art algorithms of long-range electrostatic interaction in inhomogeneous and correlated molecular systems. They are the Ewald summation, the smooth particle mesh Ewald (SPME) and the staggered mesh Ewald methods. Two branches of force computation, namely the ik- and analytical differentiation, are considered. All the estima...
متن کاملPlain Ewald and PME
where ∑ ~n is the sum over all lattice vectors ~n = (Lxnx, Lyny, Lznz), nx,y,z ∈ N and Lx,y,z are the dimensions of the unit MD cell and ~xij = ~xj − ~xi. The “daggered” (†) summation indicates the exclusion of all pairs i = j inside the original unit MD cell (~n = ~0). Most molecular force fields provide exclusion schemes to exclude additional pairs, e.g., the so-called 1-3 exclusion excludes ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2012
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3683447