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Molecular dynamics is widely used to study various phenomena, such as diffusion, shock wave propagation, and plasma dynamics. A wide range of software packages supports the expanding scope of molecular dynamics applications. However, the…

Shape complementarity of molecular surfaces at the interfaces is a well-known characteristic of protein-protein binding regions, and it is critical in influencing the stability of the complex. Measuring such complementarity is at the basis…

Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also…

We have developed a Python package ZMCintegral for multi-dimensional Monte Carlo integration on multiple Graphics Processing Units(GPUs). The package employs a stratified sampling and heuristic tree search algorithm. We have built three…

We present a jet quenching model within a unified multi-stage framework and demonstrate for the first time a simultaneous description of leading hadrons, inclusive jets, and elliptic flow observables which spans multiple centralities and…

Here we present juliet, a versatile tool for the analysis of transits, radial-velocities, or both. juliet is built over many available tools for the modelling of transits, radial-velocities and stochastic processes (here modelled as…

This is the manual and user guide for the Rivet system for the validation and tuning of Monte Carlo event generators for high energy physics. As well as the core Rivet library, this manual describes the usage of the rivet program and the…

The method for simulation of medium-induced rescattering and energy loss of hard partons in ultrarelativistic heavy ion collisions is developed. The model is realized as fast Monte-Carlo tool implemented to modify standard PYTHIA jet event.

Monte Carlo techniques play a central role in statistical mechanics approaches for connecting macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo…

A software toolkit for the simulation of activation background for high energy detectors onboard satellites is presented on behalf of the HERMES-SP collaboration. The framework employs direct Monte Carlo and analytical calculations allowing…

This article presents a newly developed Web portal called VisIVOWeb that aims to provide the astrophysical community with powerful visualization tools for large-scale data sets in the context of Web 2.0. VisIVOWeb can effectively handle…

Determinant quantum Monte Carlo (DQMC) is a widely used unbiased numerical method for simulating strongly correlated electron systems. However, the update process in DQMC is often a bottleneck for its efficiency. To address this issue, we…

Interactions between clouds and radiation are at the root of many difficulties in numerically predicting future weather and climate and in retrieving the state of the atmosphere from remote sensing observations. The large range of issues…

We present megas, a new software tool that improves the simulation of the Micromegas gas detectors. Our tool offers the possibility to configure multiple arrangements with one or more layers of MM detectors. A series of simple commands can…

The objective of this research is the development of a practical system to manipulate and validate software package specifications. The validation process developed is based on consistency checks. Furthermore, by means of scenarios, the…

Checking data quality against domain knowledge is a common activity that pervades statistical analysis from raw data to output. The R package 'validate' facilitates this task by capturing and applying expert knowledge in the form of…

The status of Monte Carlo system for the simulation of tau-lepton production and decay in high-energy accelerator experiments is reviewed. Since previous tau-lepton conference in 2008 some practical modifications have been introduced: (i)…

We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used to…

Monte Carlo simulation studies are at the core of the modern applied, computational, and theoretical statistical literature. Simulation is a broadly applicable research tool, used to collect data on the relative performance of methods or…

The theory of radiative transfer provides the link between the physical conditions in an astrophysical object and the observable radiation which it emits. Thus accurately modelling radiative transfer is often a necessary part of testing…