相关论文: Implementing Dimer Metadynamics using GROMACS

Droplet motion over a surface with wettability gradient has been simulated using molecular dynamics (MD) simulation to highlight the underlying physics. GROMACS and Visual Molecular Dynamics (VMD) were used for simulation and intermittent…

The universal mathematical form of machine-learning potentials (MLPs) shifts the core of development of interatomic potentials to collecting proper training data. Ideally, the training set should encompass diverse local atomic environments…

Downscaling is a landmark task in climate science and meteorology in which the goal is to use coarse scale, spatio-temporal data to infer values at finer scales. Statistical downscaling aims to approximate this task using statistical…

GROMACS is a de-facto standard for classical Molecular Dynamics (MD). The rise of AI-driven interatomic potentials that pursue near-quantum accuracy at MD throughput now poses a significant challenge: embedding neural-network inference into…

While gradient-based discrete samplers are effective in sampling from complex distributions, they are susceptible to getting trapped in local minima, particularly in high-dimensional, multimodal discrete distributions, owing to the…

We have developed a simulation technique of multiscale Lagrangian fluid dynamics to tackle hierarchical problems relating to historical dependency of polymeric fluid. We investigate flow dynamics of dilute polymeric fluid by using the…

-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and…

The structural dynamics of biological macromolecules, such as proteins, DNA/RNA, or complexes thereof, are strongly influenced by protonation changes of their typically many titratable groups, which explains their sensitivity to pH changes.…

In this paper, we develop an adaptive Generalized Multiscale Discontinuous Galerkin Method (GMs-DGM) for a class of high-contrast flow problems, and derive a-priori and a-posteriori error estimates for the method. Based on the a-posteriori…

Metadynamics is a powerful method to accelerate molecular dynamics simulations, but its efficiency critically depends on the identification of collective variables that capture the slow modes of the process. Unfortunately, collective…

Sampling from the full posterior distribution of high-dimensional non-linear, non-Gaussian latent dynamical models presents significant computational challenges. While Particle Gibbs (also known as conditional sequential Monte Carlo) is…

The problem of the resolution of turbulent flows in adaptive mesh refinement (AMR) simulations is investigated by means of 3D hydrodynamical simulations in an idealised setup, representing a moving subcluster during a merger event. AMR…

This paper combines image metamorphosis with deep features. To this end, images are considered as maps into a high-dimensional feature space and a structure-sensitive, anisotropic flow regularization is incorporated in the metamorphosis…

As nanofabrication techniques become more precise, with ever smaller feature sizes, the ability to model nonlocal effects in plasmonics becomes increasingly important. While nonlocal models based on hydrodynamics have been implemented using…

All-atom molecular dynamics has been recently proven a useful tool for the study of supramolecular polymers. While the high resolution offered by the atomistic models may allow for deep comprehension of the assembled structure, obtaining a…

We have implemented vibronic dynamics for simulations of the third order coherent response of electronic dimers. In the present communication we provide the full and detailed description of the dynamical model, recently used for simulations…

The conformational and dynamical properties of active Brownian polymers embedded in a fluid depend on the nature of the driving mechanism, e.g., self-propulsion or external actuation of the monomers. Implementations of self-propelled and…

Density functionals at the level of the Generalized Gradient Approximation (GGA) and a plane-wave basis set are widely used today to perform ab initio molecular dynamics (AIMD) simulations. Going up in the ladder of accuracy of density…

Recently, deep learning technology has been successfully introduced into Automatic Modulation Recognition (AMR) tasks. However, the success of deep learning is all attributed to the training on large-scale datasets. Such a large amount of…

For many of the physical phenomena around us, we have developed sophisticated models explaining their behavior. Nevertheless, inferring specifics from visual observations is challenging due to the high number of causally underlying physical…