Dynamics of molecular systems
نویسندگان
چکیده
منابع مشابه
Investigation of Melting by Molecular Dynamics Simulation
The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...
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Based on the concept of free energy, we derive a Hamiltonian formulation for molecular dynamics in torsion space. The appropriate reaction coordinates for the free energy calculations are deened in terms of soft constraints as introduced by B.R. in the context of molecular dynamics. We consider a few simpliications that allow one to calculate the free energy analytically and to write the corres...
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This Perspective presents a broad overview of the present status of theoretical capabilities for describing quantum dynamics in molecular systems with many degrees of freedom, e.g., chemical reactions in solution, clusters, solids, or biomolecular environments.
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In this study the operations of melting of Au15Ag40 nanoalloy have been studied using the molecular dynamic simulations through the Gupta multiparticle potential and the nonergodicity of simulations is eliminated by the multiple histogram method. The melting characteristics are determined by the analysis of variations in the potential energy. The calculations indicate that the melting of Au15Ag...
متن کاملIterative Force-Field Calculation and Molecular Dynamics of Cyclooctanone
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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ژورنال
عنوان ژورنال: The European Physical Journal D
سال: 2018
ISSN: 1434-6060,1434-6079
DOI: 10.1140/epjd/e2018-90097-7