A model of dense hard sphere colloids building on simple notions of particle mobility and spatial coherence is presented and shown to reproduce results of experiments and simulations for key quantities such as the int...
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We report a brief performance study of the replica-exchange Wang-Landau algorithm, a recently proposed parallel realization of Wang-Landau sampling, using the 2D Ising model as a test case. The simulation time is foun...
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We show that leading zeros, i.e., isolated complex zeros of the canonical partition function near the positive real axis, are robust indicators of conformational transitions in finite macromolecular systems. For a fle...
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This year’s workshop includes contributions which deal with several different aspects of the rapidly developing area of computersimulations in condensedmatterphysics. The invited talks are reported in rather long ...
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Molecular dynamics (MD) methods suitable for treating anisotropic fluctuations in condensedmatter are discussed. Barostats with two anisotropic factors to control the simulation cell dynamics are introduced in three ...
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Molecular dynamics (MD) methods suitable for treating anisotropic fluctuations in condensedmatter are discussed. Barostats with two anisotropic factors to control the simulation cell dynamics are introduced in three MD simulation methods;constant pressure, constant surface tension, and canonical hydrostatic. To demonstrate the possibilities of these methods, calculations of two systems, one consisting of anisotropic particles and other consisting of isotropic particles, are presented.
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computersimulation. The main idea is to construct a reference system by freezing one representative configuration, and ...
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We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computersimulation. The main idea is to construct a reference system by freezing one representative configuration, and then carry out a thermodynamic integration. We present a strategy and an algorithm which allows to sample the thermodynamic integration path even in the case of liquids, despite the fact that the particles can diffuse freely through the system. The method is described in detail and illustrated with applications to hard sphere fluids and solids with mobile defects. (C) 2010 Published by Elsevier B. V.
We study ground states of a hybrid system consisting of a polymer and an attractive nanowire by means of computersimulations. Depending on structural and energetic properties of the substrate, we find different adsor...
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We study ground states of a hybrid system consisting of a polymer and an attractive nanowire by means of computersimulations. Depending on structural and energetic properties of the substrate, we find different adsorbed polymer conformations, amongst which are spherical droplets attached to the wire and monolayer tubes surrounding it. We construct the complete conformational phase diagram and analyze in more detail particularly interesting polymer-tube conformations. (C) 2010 Published by Elsevier B. V.
Tertiary structure formation underlies the folding mechanics of many classes of polymers. A simplified model of helical polymers is a useful system in which to begin studying the formation and properties of compact co...
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Tertiary structure formation underlies the folding mechanics of many classes of polymers. A simplified model of helical polymers is a useful system in which to begin studying the formation and properties of compact conformations known from biomolecules. Hyper-phase diagrams and structural transitions are presented for polymers of length 40 and 50 over an array of model parameters.
Coarse-grained solvent-free simulation models enabling the study of self-assembling fluid lipid bilayers have been the goal of much recent modeling efforts, since their realization appeared to be quite intricate. This...
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ISBN:
(纸本)9783540856245
Coarse-grained solvent-free simulation models enabling the study of self-assembling fluid lipid bilayers have been the goal of much recent modeling efforts, since their realization appeared to be quite intricate. This contribution reviews some of the challenges faced along the way, presents a surprisingly simple solution, and illustrates its capacity by means of three examples of biological interest.
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