Journal ArticleDOI
Statistical error method in computer simulations
TLDR
The analytical method is more accurate than the graphical method and is in good agreement with the experimental data obtained by molecular dynamics simulation in the melting zone when a very accurate algorithm is used.About:
This article is published in Journal of Computational Physics.The article was published on 1990-07-01. It has received 16 citations till now. The article focuses on the topics: Autocorrelation.read more
Citations
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Probabilistic Inference Using Markov Chain Monte Carlo Methods
TL;DR: The role of probabilistic inference in artificial intelligence is outlined, the theory of Markov chains is presented, and various Markov chain Monte Carlo algorithms are described, along with a number of supporting techniques.
Journal ArticleDOI
Enzymatic hydroxylation in p-hydroxybenzoate hydroxylase: A case study for QM/MM molecular dynamics
TL;DR: An average value of the free-energy barrier is obtained for this reaction of 101 kJ mol(-)(1) using QM/MM molecular dynamics methods and statistical techniques to analyze molecular dynamics data that assess the convergence of averages and yield an error measure are described.
Journal ArticleDOI
Presence and Role of Midplane Cholesterol in Lipid Bilayers Containing Registered or Antiregistered Phase Domains.
TL;DR: Three-component lipid mixtures can produce coexisting liquid ordered and liquid disordered phases, a model for eukaryotic plasma membrane rafts, and a significant presence of cholesterol molecules at the bilayer midplane rather than in a leaflet in some systems, corresponding to a lack of registration.
Journal ArticleDOI
A ‘Partially Clothed’ Pivot Algorithm for Model Polyelectrolyte Solutions
TL;DR: In this article, a portion of the ion atmosphere is added to the pivot movement in order to relieve the energy cost of pivoting a polyion without any of its sheath of counterions.
Journal ArticleDOI
Numerical investigation of shear-flow free-surface turbulence and air entrainment at large Froude and Weber numbers
TL;DR: In this paper, the authors investigate two-phase free-surface turbulence associated with an underlying shear flow under the condition of strong turbulence (SFST) characterized by large Froude when surface tension dominates.
References
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Journal ArticleDOI
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
TL;DR: In this article, the equilibrium properties of a system of 864 particles interacting through a Lennard-Jones potential have been integrated for various values of the temperature and density, relative, generally, to a fluid state.
Journal ArticleDOI
Estimation of statistical errors in molecular simulation calculations
TL;DR: In this paper, a method to estimate the statistical error using the correlation explicitly without serious additional computational effort and without the need for a tedious examination of the correlation behaviour itself is presented, and results of a test of this method for a molecular dynamics study on the polarization energy of xenon in liquid water are given and a comparison is made with the procedure based on subaverages and with a recently suggested method by Smith and Wells.
Journal ArticleDOI
Test of the Monte Carlo Method: Fast Simulation of a Small Ising Lattice
R. Friedberg,J. E. Cameron +1 more
TL;DR: A very fast stochastic procedure is used to generate samples of configurations of a 4 × 4 periodic Ising lattice in zero field and the data give information about the Monte Carlo method itself, especially its rate of convergence.
Journal ArticleDOI
Computer simulation of molecular liquid mixtures. I. A diatomic Lennard‐Jones model mixture for CO2/C2H6
TL;DR: In this article, azeotropy has been observed by molecular dynamics simulations of model anisotropic molecules, which are intended to represent the molecular mixture CO2/C2H6.
Journal ArticleDOI
Statistical errors in molecular dynamics averages
TL;DR: In this article, a procedure is described for determining when the molecular dynamics system is in equilibrium with respect to a given variable, according to the condition that the mean and the bandwidth of the signal should be sensibly constant in time.
Related Papers (4)
Test of the Monte Carlo Method: Fast Simulation of a Small Ising Lattice
R. Friedberg,J. E. Cameron +1 more