Understand the fundamental concepts of molecular dynamics simulations Set up and run a basic molecular dynamics simulation using GROMACS Analyze and visualize simulation results: radial distribution ...

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 ...

The materials have been made available under an MIT license. The materials are as-is with no liability for the author. Please provide credit if you reuse the code in ...

Heat transfer is a process of spontaneous heat exchange caused by temperature difference (Li and Liu, 2012; Zhang et al., 2022). When the heat flow passes through the solid-liquid interface, there ...

A new technical paper titled “Modeling and Simulating Emerging Memory Technologies: A Tutorial” was published by researchers at TU Dortmund, TU Dresden, Karlsruhe Institute of Technology (KIT) and FAU ...

Abstract: This paper presents an introductory tutorial based on the Simulation Exploration Experience (SEE) 2024, highlighting a collaborative effort by NASA, SISO and international academic partners ...

Abstract: In this paper, molecular dynamics (MD) simulation is chosen to model an amplitude modulation atomic force microscope (AM-AFM) using a point mass model to describe the vibrational mode of the ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Atomistic molecular dynamics (MD) simulations have become an indispensable tool for ...

The study presents a valuable tool for searching molecular dynamics simulation data, making such datasets accessible for open science. The authors provide convincing evidence that it is possible to ...

Department of Chemistry, The University of Western Ontario, London, Ontario, Canada N6A 5B7 ...

PaCS-Toolkit—a recently developed software package that will make it straightforward for researchers to run parallel cascade selection molecular dynamics (PaCS-MD) simulations, report scientists at ...