# A dynamic Monte Carlo algorithm for exploration of dense conformational spaces in heteropolymers

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The surplus function approach to calculating ground-state energies and wave functions of molecules has recently been extended to excited states. We show that the original iterative procedure, designed for ground state use only, is equivalent to a matrix eigenvalue problem using Krylov subspaces,...

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Part III. Examines the stability of the [OH,Ps], [CH,Ps] and [NH2,Ps] complexes using Monte Carlo techniques. Computation of the ground state energy levels; Prediction on the stability of the systems against positron and Positronium loss; Significance of the Binding Energy value on the...

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The statistical distributions of the electron energy level and the structural parameters of the preexisting traps in polar liquids have been investigated. The Monte Carlo calculations were performed for the TIPS intermolecular potentials with the parameters corresponding to the simple alcohols,...

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We study the nature of the excess electronic states in fluid helium by calculating the excess electron energies and wave functions for a set of configurations of solvent atoms taken from path integral Monte Carlo calculations on the solvated electron system. The eigenvalues and eigenfunctions...

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It is shown that the recently-proposed method of East et al. [J. Chem. Phys. 89, 4880 (1988)] for stochastically obtaining the exact quantum mechanical probability distribution |[lowercase_phi_synonym]|2 is in error. The Greenâ€™s function generator for the proposed process results in a...

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We determine the behavior of chains that are grafted in restricted geometries, such as a planar stripe of finite width and around a circular pore. Immersed in a poor solvent, the chains associate into a variety of complexes. By calculating the free energy of these complexes, we determine how...

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Classical and path integral Monte Carlo methods have been used to study the structure and energetics of ice Ih. The waterâ€“water interaction is described by the SPC water model. We compute the change in average intermolecular potential energy, radial distribution function, and structural...

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An annealing schedule, T(t), is the temperature as function of time whose goal is to bring a system from some initial low-order state to a final high-order state. We use the probability in the lowest energy level as the order parameter, so that an ideally annealed system would have all its...

- Ion charge state distributions following K-shell ionization in atoms. El-Shemi, A. M.; Lotfy, Y. A. // European Physical Journal D -- Atoms, Molecules, Clusters & Opti;Mar2005, Vol. 32 Issue 3, p277
Ion charge state distributions and the mean charge state following K-shell ionization in atoms are calculated. The Monte Carlo method is applied to calculate the vacancy cascades after K-shell vacancy creation. The radiative and non-radiative transitions are calculated for singly ionized atoms....