Related papers: FOSS solution for Molecular Dynamics Simulation Au…
Simulations of biological macromolecules play an important role in understanding the physical basis of a number of complex processes such as protein folding. Even with increasing computational power and evolution of specialized…
In recent years, non-invasive neuro-modulation methods such as Focused Ultrasound (FUS) have gained popularity. The aim of this work is to introduce the use of existing open-source technology for surgical navigation to the field of…
Machine learning (ML) models hold the promise of transforming atomic simulations by delivering quantum chemical accuracy at a fraction of the computational cost. Realization of this potential would enable high-throughout, high-accuracy…
The availability of open-source molecular simulation software packages allows scientists and engineers to focus on running and analyzing simulations without having to write, parallelize, and validate their own simulation software. While…
Significant progress in computer hardware and software have enabled molecular dynamics (MD) simulations to model complex biological phenomena such as protein folding. However, enabling MD simulations to access biologically relevant…
Scientific computing applications have benefited greatly from high performance computing infrastructure such as supercomputers. However, we are seeing a paradigm shift in the computational structure, design, and requirements of these…
The advent of increasingly complex and dynamic ecosystems, such as digital twins (DT), smart cities and Industry 4.0 and 5.0, has made evident the need to include modeling and simulation (M&S) in the software development life cycle. Such…
Systems composed of soft matter (e.g., liquids, polymers, foams, gels, colloids, and most biological materials) are ubiquitous in science and engineering, but molecular simulations of such systems pose particular computational challenges,…
AMDAT (Amorphous Molecular Dynamics Analysis Toolkit) is an open-source C++ toolkit for post-processing molecular dynamics trajectories, focused on high-performance static and dynamic analyses of amorphous, glassy, and polymer materials,…
The adoption of Free and Open Source Software (FOSS) in educational institutions is increasing day by day. Many countries are insisting the use of FOSS in their government sectors and few are in the process of adopting FOSS strategies. The…
This paper presents a simulation testbed developed for testing and demonstration of decentralized control algorithms designed for multi-agent systems. Aimed at bridging a gap between theory and practical deployment of such algorithms, this…
Developing robot agnostic software frameworks involves synthesizing the disparate fields of robotic theory and software engineering while simultaneously accounting for a large variability in hardware designs and control paradigms. As the…
Molecular Dynamics (MD) simulations are vital for exploring complex systems in computational physics and chemistry. While machine learning methods dramatically reduce computational costs relative to ab initio methods, their accuracy in…
Microfluidic devices have been the subject of considerable attention in recent years. The development of novel microfluidic devices, their evaluation, and their validation requires simulations. While common methods based on Computational…
As the sophistication of Machine Learning Force Fields (MLFF) increases to match the complexity of extended molecules and materials, so does the need for tools to properly analyze and assess the practical performance of MLFFs. To go beyond…
With the rapid advancement of computational techniques, Molecular Dynamics (MD) simulations have emerged as powerful tools in biomedical research, enabling in-depth investigations of biological systems at the atomic level. Among the diverse…
Molecular Dynamics (MD) is a powerful computational microscope for probing protein functions. However, the need for fine-grained integration and the long timescales of biomolecular events make MD computationally expensive. To address this,…
Simulations with high accuracy are an essential part of scientific research to accelerate the innovation process. They are especially useful for finding novel approaches or optimizing existing methods. Today, powerful software tools are…
Computational Fluid Dynamics (CFD) is an essential simulation tool in engineering, yet its steep learning curve and complex manual setup create significant barriers. To address these challenges, we introduce Foam-Agent, a multi-agent…
Molecular spintronics devices (MSDs) are highly promising candidates for enabling quantum computation and revolutionizing computer logic and memory. An advanced MSD will require the placement of magnetic molecules between the two…