• Corpus ID: 116924158

Optimizing working parameters of the twin-range cutoff method in terms of accuracy and efficiency

@article{Wang2012OptimizingWP,
  title={Optimizing working parameters of the twin-range cutoff method in terms of accuracy and efficiency},
  author={Han Wang and Pingwen Zhang},
  journal={arXiv: Computational Physics},
  year={2012}
}
We construct a priori error estimation for the force error of the twin-range cutoff method, which is widely used to treat the short-range non-bonded interactions in molecular simulations. Based on the error and cost estimation, we develop a work flow that can automatically determine the nearly most efficient twin-range cutoff parameters (i.e. the cutoff radii and the neighbor list updating frequency) prior to a simulation for a predetermined accuracy. Both the error estimate and the parameter… 
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Optimizing working parameters of the smooth particle mesh Ewald algorithm in terms of accuracy and efficiency.

It is demonstrated that it is possible to straightforwardly and precisely determine the SPME parameters via the error estimates prior to the simulation for a predetermined accuracy, which can save precious computer and user time and allows an easy choice of a suitable parameter set for nearly optimal speed.

Long range corrections in inhomogeneous simulations.

  • J. Janeček
  • Chemistry
    The journal of physical chemistry. B
  • 2006
An improved method for the treatment of the long range corrections in molecular simulations of inhomogeneous systems with planar interfaces is presented, focused especially on the values of the surface tension, which represents a property significantly sensitive to the truncation of the intermolecular interactions.

Cutoff Errors in the Ewald Summation Formulae for Point Charge Systems

Abstract Closed formulae for both real and reciprocal space parts of cutoff errors in the Ewald summation method in cubic periodic boundary conditions are derived. Such estimates are useful in tuning…

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A straightforward method that accounts for the long-range Lennard-Jones (LJ) terms in constant pressure molecular dynamics simulations is presented. This long-range correction (LRC) consists of an…

The numerical accuracy of truncated Ewald sums for periodic systems with long-range Coulomb interactions

Accurate and efficient corrections for missing dispersion interactions in molecular simulations.

Two new formalisms are introduced, appropriate for binding free energy calculations, which overcome failings of cutoff-dependent behavior of the dispersion energy, requiring minimal computational effort beyond the time required to run the original simulation.

Comparative study of the effect of tail corrections on surface tension determined by molecular simulation.

It is found that cutoff-independent surface tensions can be obtained by applying a set of tail corrections recently introduced by Janecek at each step of an interfacial Monte Carlo (MC) or molecular dynamics (MD) simulation, and that surface tension values obtained by MD and FSS/GC-TMMC are in decent agreement so long as the appropriate tail correction schemes are used.

A molecular-dynamics simulation study on the dependence of Lennard-Jones gas-liquid phase diagram on the long-range part of the interactions.

The particle-transfer molecular-dynamics technique is adopted to construct the Lennard-Jones fluid gas-liquid phase diagram and the traditional cutoff plus long-range correction (CPC) and Ewald summation methods are used in the simulations to calculate the interactions.

Critical-point of the Lennard-Jones fluid: A finite-size scaling study

Monte Carlo simulations of the full, i.e. nontruncated, 3d Lennard-Jones fluid in the critical region are reported. The simulations are performed within the grand canonical ensemble in conjunction…

Molecular dynamics simulation of the liquid–vapor interface: The Lennard-Jones fluid

In this work we present new molecular dynamics simulation results for the liquid–vapor interface of the pure Lennard-Jones fluid. Our aims were further investigations on the simulation setup and the…