McGibbon et al. present MDTraj: fast, lightweight, user-friendly Python-based software for analyzing MD simulations. MDTraj accepts trajectory data from a wide range of MD file formats and is ...

a Python library designed to automate computational experiments, such as all-atom molecular dynamics simulations, for a wide ...

Molecular Dynamics is a computer simulation methodology that analyzes the motion and interactions of atoms during a fixed period of time. For systems as small as single cells and systems as large ...