In this valuable contribution, the authors present a novel and versatile probabilistic tool for classifying tracking behaviors and understanding parameters for different types of single-particle ...

CRISP is a post-simulation analysis package built on the Atomic Simulation Environment (ASE). It is designed for efficient and insightful analysis of molecular dynamics (MD) and other simulations, ...

The success of a molecular dynamics simulation depends on the accuracy of the force field used to define the atomic interactions. It is challenging to train both classical and modern machine-learning ...

To explore the effect of emulsifier structure on mass transfer performance, and provide theoretical basis and ideas for the structure design of new asphalt emulsifier. The mass transfer process of the ...

We introduce a filament-based simulation model for coarse-grained, effective motor-mediated interaction between microtubule pairs to study the time-scales that compose cytoplasmic streaming. We ...

State-of-the-art software tools for neuronal network simulations scale to the largest computing systems available today and enable investigations of large-scale networks of up to 10 % of the human ...

In 1910 F. A. Lindemann introduced a practical criterion to predict the melting of crystals on the basis of the relative magnitude of thermal atomic fluctuations and the crystal lattice constant. The ...

Contains Python utility functions for the analysis of diffusion in molecular dynamics simulation trajectories. The documentation for the project is available here ...