The Experts below are selected from a list of 6600 Experts worldwide ranked by ideXlab platform
Mihaly Mezei - One of the best experts on this subject based on the ideXlab platform.
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Automatic Control of Solvent Density in Grand Canonical Ensemble Monte Carlo Simulations
Journal of chemical theory and computation, 2006Co-Authors: Joshua A. Speidel, Jason R. Banfelder, Mihaly MezeiAbstract:We present automated methods for determining the value of Adams' B parameter corresponding to a target solvent density in Grand Canonical Ensemble Monte Carlo simulations. The method found to work best employs a proportional-integral control equation commonly used in industrial process control applications. We show here that simulations employing this method rapidly converge to the desired target density. We further show that this method is robust over a wide range of system sizes. This advance reduces the overall CPU time and user effort in determining the equilibrium excess chemical potential in these systems.
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Comment on “Molecular dynamics simulations in the Grand Canonical Ensemble: Formulation of a bias potential for umbrella sampling” [J. Chem. Phys. 110, 8295 (1999)]
The Journal of Chemical Physics, 2000Co-Authors: Mihaly MezeiAbstract:The cavity-biased Grand Canonical Ensemble Monte Carlo simulation method has been compared with a particular implementation of the Grand Canonical Ensemble molecular dynamics method by examining the fluctuations during simulations of equivalent length. The Monte Carlo run exhibited an order of magnitude faster fluctuation than the molecular dynamics run.
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comment on molecular dynamics simulations in the Grand Canonical Ensemble formulation of a bias potential for umbrella sampling j chem phys 110 8295 1999
Journal of Chemical Physics, 2000Co-Authors: Mihaly MezeiAbstract:The cavity-biased Grand Canonical Ensemble Monte Carlo simulation method has been compared with a particular implementation of the Grand Canonical Ensemble molecular dynamics method by examining the fluctuations during simulations of equivalent length. The Monte Carlo run exhibited an order of magnitude faster fluctuation than the molecular dynamics run.
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Grand Canonical Ensemble Monte Carlo simulation of a lipid bilayer using extension biased rotations
The Journal of Chemical Physics, 1999Co-Authors: Pál Jedlovszky, Mihaly MezeiAbstract:The cavity-biased Grand-Canonical Ensemble method was applied to the simulation of a lipid bilayer using an enhanced Monte Carlo sampling technique. The enhancements include controlling the torsion and molecular rotation step size based on the lipid’s conformation and controlling the order of torsion change attempts. It was found that the proposed sampling technique significantly enhances the rate of sampling of the lipid conformations while the Grand-Canonical Ensemble implementation ensures that the water can both penetrate and escape pockets in the bilayer. The latter will be particularly important for simulating bilayers with embedded molecules.
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Grand Canonical Ensemble monte carlo simulation of the dcpg proflavine crystal hydrate
Biophysical Journal, 1996Co-Authors: H Resat, Mihaly MezeiAbstract:The Grand Canonical Ensemble Monte Carlo molecular simulation method is used to investigate hydration patterns in the crystal hydrate structure of the dCpG/proflavine intercalated complex. The objective of this study is to show by example that the recently advocated Grand Canonical Ensemble simulation is a computationally efficient method for determining the positions of the hydrating water molecules in protein and nucleic acid structures. A detailed molecular simulation convergence analysis and an analogous comparison of the theoretical results with experiments clearly show that the Grand Ensemble simulations can be far more advantageous than the comparable Canonical Ensemble simulations.
José P. S. Lemos - One of the best experts on this subject based on the ideXlab platform.
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Thermodynamics of Reissner–Nordström–anti-de Sitter black holes in the Grand Canonical Ensemble
Physical Review D, 1999Co-Authors: Claudia S. Peça, José P. S. LemosAbstract:The thermodynamical properties of the Reissner-Nordstr\"om-anti-de Sitter black hole in the Grand Canonical Ensemble are investigated using York's formalism. The black hole is enclosed in a cavity with finite radius where the temperature and electrostatic potential are fixed. The boundary conditions allow us to compute the relevant thermodynamical quantities, e.g. thermal energy, entropy and charge. The stability conditions imply that there are thermodynamically stable black hole solutions, under certain conditions. Instantons with negative heat capacity are also found.
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Thermodynamics of Reissner-Nordström-anti-de Sitter black holes in the Grand Canonical Ensemble
Physical Review D, 1999Co-Authors: Claudia S. Peça, José P. S. LemosAbstract:The thermodynamical properties of the Reissner-Nordstr\"om-anti-de Sitter black hole in the Grand Canonical Ensemble are investigated using York's formalism. The black hole is enclosed in a cavity with finite radius where the temperature and electrostatic potential are fixed. The boundary conditions allow us to compute the relevant thermodynamical quantities, e.g. thermal energy, entropy and charge. The stability conditions imply that there are thermodynamically stable black hole solutions, under certain conditions. Instantons with negative heat capacity are also found.
Peter Sloth - One of the best experts on this subject based on the ideXlab platform.
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On the calculation of single ion activity coefficients in homogeneous ionic systems by application of the Grand Canonical Ensemble
The Journal of Chemical Physics, 1993Co-Authors: Peter SlothAbstract:The Grand Canonical Ensemble has been used to study the evaluation of single ion activity coefficients in homogeneous ionic fluids. In this work, the Coulombic interactions are truncated according to the minimum image approximation, and the ions are assumed to be placed in a structureless, homogeneous dielectric continuum. Grand Canonical Ensemble Monte Carlo calculation results for two primitive model electrolyte solutions are presented. Also, a formula involving the second moments of the total correlation functions is derived from fluctuation theory, which applies for the derivatives of the individual ionic activity coefficients with respect to the total ionic concentration. This formula has previously been proposed on the basis of somewhat different considerations.
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Electrochemical potentials in the Grand Canonical Ensemble
Molecular Physics, 1992Co-Authors: Peter SlothAbstract:The Grand Canonical Ensemble has been used to study electrochemical potentials in confined ionic systems. Grand Canonical Ensemble Monte Carlo calculations for the primitive model of electrolyte solutions are presented for spherical systems, and the evaluation of single ion activity coefficients by such calculations is discussed. It is also shown that the introduction of finite, confined systems resolves a well-known problem associated with the application of the Kirkwood-Buff theory to ionic systems.
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Hard, charged spheres in spherical pores. Grand Canonical Ensemble Monte Carlo calculations
The Journal of Chemical Physics, 1992Co-Authors: Peter Sloth, Torben Smith SørensenAbstract:A model consisting of hard charged spheres inside hard spherical pores is investigated by Grand Canonical Ensemble Monte Carlo calculations. It is found that the mean ionic density profiles in the pores are almost the same when the wall of the pore is moderately charged as when it is uncharged. Also, a bulklike phase is found to be present at the center of the pores in surprisingly small systems. Finally, the Poisson–Boltzman approximation is discussed in the light of our Monte Carlo results.
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hard sphere fluids inside spherical hard pores Grand Canonical Ensemble monte carlo calculations and integral equation approximations
Journal of Chemical Physics, 1990Co-Authors: Peter SlothAbstract:Density profiles and partition coefficients are obtained for hard‐sphere fluids inside hard, spherical pores of different sizes by Grand Canonical Ensemble Monte Carlo calculations. The Monte Carlo results are compared to the results obtained by application of different kinds of integral equation approximations. Also, some exact, analytical results for the partition coefficients are given, which are valid in the case of (very) small pores or at low density, respectively.
Claudia S. Peça - One of the best experts on this subject based on the ideXlab platform.
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Thermodynamics of Reissner–Nordström–anti-de Sitter black holes in the Grand Canonical Ensemble
Physical Review D, 1999Co-Authors: Claudia S. Peça, José P. S. LemosAbstract:The thermodynamical properties of the Reissner-Nordstr\"om-anti-de Sitter black hole in the Grand Canonical Ensemble are investigated using York's formalism. The black hole is enclosed in a cavity with finite radius where the temperature and electrostatic potential are fixed. The boundary conditions allow us to compute the relevant thermodynamical quantities, e.g. thermal energy, entropy and charge. The stability conditions imply that there are thermodynamically stable black hole solutions, under certain conditions. Instantons with negative heat capacity are also found.
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Thermodynamics of Reissner-Nordström-anti-de Sitter black holes in the Grand Canonical Ensemble
Physical Review D, 1999Co-Authors: Claudia S. Peça, José P. S. LemosAbstract:The thermodynamical properties of the Reissner-Nordstr\"om-anti-de Sitter black hole in the Grand Canonical Ensemble are investigated using York's formalism. The black hole is enclosed in a cavity with finite radius where the temperature and electrostatic potential are fixed. The boundary conditions allow us to compute the relevant thermodynamical quantities, e.g. thermal energy, entropy and charge. The stability conditions imply that there are thermodynamically stable black hole solutions, under certain conditions. Instantons with negative heat capacity are also found.
J.m. Rickman - One of the best experts on this subject based on the ideXlab platform.
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simulated quenching to the zero temperature limit of the Grand Canonical Ensemble
Journal of Chemical Physics, 1992Co-Authors: S.r. Phillpot, J.m. RickmanAbstract:A formalism for obtaining the zero‐temperature structure of monocomponent solids in the Grand‐Canonical Ensemble is developed. The new methodology, Grand‐Canonical simulated quenching, is validated by simulating systems initially containing a vacancy and an interstitial. As a first application, the reconstruction of a high‐angle twist grain boundary in fcc Cu is investigated.
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Simulated quenching to the zero‐temperature limit of the Grand‐Canonical Ensemble
The Journal of Chemical Physics, 1992Co-Authors: S.r. Phillpot, J.m. RickmanAbstract:A formalism for obtaining the zero‐temperature structure of monocomponent solids in the Grand‐Canonical Ensemble is developed. The new methodology, Grand‐Canonical simulated quenching, is validated by simulating systems initially containing a vacancy and an interstitial. As a first application, the reconstruction of a high‐angle twist grain boundary in fcc Cu is investigated.
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Simulated quenching in the Grand-Canonical Ensemble
1991Co-Authors: S.r. Phillpot, J.m. RickmanAbstract:A formalism for obtaining the zero-temperature structure of mono- component solids in the Grand-Canonical Ensemble is developed. The new methodology, Grand-Canonical simulated quenching, is validated by simulating systems initially containing a vacancy and an interstitial. As a first application, the reconstruction of a high-angle twist grain boundary in fcc Cu is investigated.
