Journal ArticleDOI
The free energy of spheres with dipoles: Monte Carlo with multistage sampling
G. N. Patey,John P. Valleau +1 more
TLDR
In this article, Monte Carlo free energy results for a fluid of point dipoles embedded in hard spheres are reported for a multistage sampling method compared with thermodynamic integration techniques, and the resulting free energies are compared with recent theoretical results obtained from the mean spherical model approximation and from a perturbation theory approach.About:
This article is published in Chemical Physics Letters.The article was published on 1973-08-15. It has received 118 citations till now. The article focuses on the topics: Monte Carlo integration & Monte Carlo method.read more
Citations
More filters
Journal ArticleDOI
Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
G.M. Torrie,John P. Valleau +1 more
TL;DR: In this paper, the authors describe the use of arbitrary sampling distributions chosen to facilitate the estimate of the free energy difference between a model system and some reference system, but the conventional Monte Carlo methods of obtaining such averages are inadequate for the free-energy case.
Journal ArticleDOI
Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid
Glenn Torrie,John P. Valleau +1 more
TL;DR: In this paper, the free energy of a Lennard-Jones fluid in the liquid-vapour coexistence region was estimated by relating it to that of the inverse-twelve (soft sphere) fluid, which itself shows no condensation.
Journal ArticleDOI
Equation of state for the Lennard-Jones fluid
TL;DR: In this article, a modified Benedict-Webb-Rubin equation has been used to derive an equation of state for the Lennard-Jones fluid that is valid over a wide range of temperatures and densities.
Journal ArticleDOI
Assessing the Stability of Alzheimer’s Amyloid Protofibrils Using Molecular Dynamics
Justin A. Lemkul,David R. Bevan +1 more
TL;DR: Results indicate that a finite level of hydration around the Asp23-Lys28 salt bridge is crucial to protofibril stability, while mutation of Phe19 to glycine has no effect on the binding free energy of the terminal peptide.
Journal ArticleDOI
Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions.
TL;DR: 1. Reactive Flux Method 3156 6.6.1.
References
More filters
Journal ArticleDOI
Equation of state calculations by fast computing machines
TL;DR: In this article, a modified Monte Carlo integration over configuration space is used to investigate the properties of a two-dimensional rigid-sphere system with a set of interacting individual molecules, and the results are compared to free volume equations of state and a four-term virial coefficient expansion.
Journal ArticleDOI
Exact Solution of the Mean Spherical Model for Fluids of Hard Spheres with Permanent Electric Dipole Moments
TL;DR: In this paper, the mean spherical model is solved in closed form for a fluid of hard spheres with permanent electric dipole moments, and the solutions are expressed in terms of the solution of the Percus-Yevick equation for hard spheres for both positive and negative densities.
Journal ArticleDOI
Monte Carlo Estimation of the Free Energy by Multistage Sampling
J. P. Valleau,D. N. Card +1 more
TL;DR: In this article, a method for estimating the free energy and entropy of an assembly of particles is described, which is done by using Metropolis Monte Carlo techniques to generate energy distributions from which we may calculate the absolute volume of configuration space corresponding to a given energy, and thus the configuration integral.
Journal ArticleDOI
Structure of Dielectric Fluids. II. The Free Energy and the Kerr Effect in Polar Fluids
Gerard Nienhuis,John M. Deutch +1 more
TL;DR: In this paper, the authors studied the free energy of a molecular fluid of rigid dipoles in the absence of any external field and provided an explicit expression for the excess free energy due to the dipolar interaction.
Related Papers (5)
Polymorphic transitions in single crystals: A new molecular dynamics method
Michele Parrinello,A. Rahman +1 more