Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory
نویسندگان
چکیده
منابع مشابه
Polarizable force fields.
Standard force fields used in biomolecular computing describe electrostatic interactions in terms of fixed, usually atom-centered, charges. Real physical systems, however, polarize substantially when placed in a high-dielectric medium such as water--or even when a strongly charged system approaches a neutral body in the gas phase. Such polarization strongly affects the geometry and energetics o...
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For classical simulations of condensed-phase systems, such as organic liquids and biomolecules, to achieve high accuracy, they will probably need to incorporate an accurate, efficient model of conformation-dependent electronic polarization. Thus, it is of interest to understand what determines the accuracy of a polarizable electrostatics model. This study approaches this problem by breaking pol...
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We review our methodology for producing physically accurate potential energy functions, particularly relevant in the context of Lifson's goal of including frequency agreement as one of the criteria of a self-consistent force field. Our spectroscopically determined force field (SDFF) procedure guarantees such agreement by imposing it as an initial constraint on parameter optimization, and accomp...
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Assembly is a fundamental issue in the volume production of products that include microscopic (submillimeter) parts. These parts are often fabricated in parallel at high density but must then be assembled into patterns with lower spatial density. In this paper we propose a new approach to microassembly using 1) ultrasonic vibration to eliminate friction and adhesion, and 2) electrostatic forces...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4953558