Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development
نویسندگان
چکیده
منابع مشابه
Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development.
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using the distributed nature of the electron cloud and atomic multipoles. In this work, an electrostatic force field is defined through a concise approximation of th...
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Body's iterative force-field computer program has been used to calculate strain energies in cyclooctanone (I). 348 MHZ 1H NMR spectra of (I) have been investigated over the temperature range of 25° to -160°C. Two conformation processes affect the 1H NMR spectrum of (I). Iterative force-field calculations on the conformations and conformational interconversion paths of ...
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The derivation of the van der Waals parameters for the aliphatic CH united atoms of the GROMOS96 force field is presented. The parameters n have been adjusted to reproduce the experimental enthalpies of vaporization and vapor pressures or densities of a set of nine alkanes in the liquid state at 298 Ž . K or at the boiling point in the case of methane , using a cutoff radius for the van der Waa...
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The recently developed iterated stockholder atoms (ISA) approach of Lillestolen and Wheatley (Chem. Commun. 2008, 5909) offers a powerful method for defining atoms in a molecule. However, the real-space algorithm is known to converge very slowly, if at all. Here, we present a robust, basis-space algorithm of the ISA method and demonstrate its applicability on a variety of systems. We show that ...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2016
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.6b00456