[PDF] Top 20 Some comments on Monte Carlo and molecular dynamics methods
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Some comments on Monte Carlo and molecular dynamics methods
... Brownian Dynamics with hydrodynamic ...of molecular dynamics, goes back to Bennett [31], and there has been a recent revival of interest in this approach in the biomolecular simulation commu- nity ... See full document
11
Effective mean free path and viscosity of confined gases
... The molecular mean free path (MFP) of gases in confined geometries is numerically eval- uated by means of the direct simulation Monte Carlo (DSMC) method and molecular dynamics (MD) ... See full document
23
A beginner's guide to systems simulation in immunology
... Sauro et al. [5] mentions that the construction of models of biochemical and cellular behaviour has been traditionally carried out through a bottom-up ap- proach, which combines laboratory data and knowledge of a ... See full document
14
Efficient methods for handling long range forces in particle particle simulations
... for Molecular Dynamics and Monte Carlo simulations with up to 2000 ...a Monte Carlo simulation of a system annealed from a liquid state exhibits low energy and contains ... See full document
13
Harmonic phase path integral approximation of thermal quantum correlation functions
... propagation methods and purely classical approaches for estimating thermody- namic ...path-integral molecular dynamics (PIMD) and path-integral Monte Carlo (PIMC) have been used to ... See full document
15
Some remarks on sampling methods in Molecular Dynamics
... Hybrid Monte Carlo method generates points in the position space distributed according to the canonical ...Hamiltonian dynamics (that approximates the physical dynamics of the system) and of ... See full document
17
Development of Monte Carlo Methods in Hypersonic Aerodynamics
... complex molecular interaction models are the natural prerequisites for the application of the Monte Carlo ...statistical methods in rarefied gas dynamics developed in three directions: ... See full document
8
Equilibrium Structure of Electrolyte calculated using Equilibrium Monte Carlo, Molecular Dynamics, and Boltzmann Transport Monte Carlo Simulations
... validating molecular scale ...Equilibrium Monte Carlo (EMC), Molecular Dynamics (MD), and Boltzmann Transport Monte Carlo ... See full document
5
Sampling the Configuration Space of Finite Atomic Systems: How Ergodic Is Molecular Dynamics?
... Monte Carlo (MC) methods are commonly used to sample the configuration space but are very different in ...For some purposes, it can also be helpful to incorporate some stochastic ... See full document
8
Effective mean free path and viscosity of confined gases
... both the direct simulation Monte Carlo (DSMC) and molecular dynamics (MD) simulations. The[r] ... See full document
31
Particle-based hybrid and multiscale methods for nonequilibrium gas flows
... In many engineering problems, gas flows are not in a single flow regime but involve a variety of regimes and intrinsically multiscale [3, 4]. For instance, spacecrafts reentry meets the full Knudsen number range ... See full document
15
Quasi Monte Carlo and multilevel Monte Carlo methods for computing posterior expectations in elliptic inverse problems
... It would be interesting to compare the performance of the ratio estimators considered in this work to Markov chain Monte Carlo (MCMC) and multilevel Markov chain Monte Carlo (MLM- CMC) ... See full document
27
Comparing Markov Chain Samplers for Molecular Simulation
... Reliable estimates of the IAcT are impractical in general. Sec. 3 introduces the concept of quasi-reliability, which aims to enforce a necessary condition for reliable estimates. Informally, the goal is to ensure good ... See full document
16
Particle Gibbs with Ancestor Sampling
... In this paper we present a new tool in the family of Monte Carlo methods which is par- ticularly useful for inference in SSMs and, importantly, in non-Markovian latent variable models. However, the ... See full document
40
Monte Carlo Methods on Complex Networks
... The antiferromagnetic Potts model on complex networks exhibits a crossover be- tween a frustrated phase resembling a spin-glass and a paramagnetic phase. This spin-glass phase makes traditional Monte Carlo ... See full document
108
The role of cellular immunity in Influenza H1N1 population dynamics
... The stochastic model for the transmission dynamics of infection is described in Table 1. The MCMC simulation moves forward in time through the determination of tran- sition probabilities which, in turn, determine ... See full document
7
Progress of Monte Carlo methods in nuclear physics using EFT-based NN interaction and in hypernuclear systems.
... ample) or nuclear matter (now up to n = 114 ). Because of its promising behavior we chose this method to try to solve harder problems, like that of nucleons within EFT, even if there are still some difficulties to ... See full document
175
Financial software as a service: A paradigm for risk modelling and analytics
... on Monte Carlo Methods (MCM) on top of the Variance-Gamma (VG) Process, which has been a subject of studies by researchers (Carr et ...the methods with European options (a finance ... See full document
26
Monte Carlo methods in derivative modelling
... In this chapter, we investigate the convergece properties of seven Itˆo-Taylor schemes including two new methods based on strong Taylor approximations to perturbed SDE. For Itˆ o-Taylor approximations we apply ... See full document
227
Statistical computation with kernels
... on some toy problems and a range of applied statistical inference ...numerical methods can provide use- ful uncertainty quantification for problems in numerical ...with some significant additional ... See full document
235
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