THE LACK OF A CENTRALIZED AND UNIVERSAL TOOL FOR INPUT FILE GENERATION FOR MOLECULAR DYNAMICS SIMULATIONS AND THE DEVELOPMENT OF SUCH A TOOL

This study aims to design and develop a tool that can efficiently generate Molecular Dynamics (MD) simulation input files and systems for various simulation software such as NAMD, Amber and GROMACS collectively using a single platform.Molecular Dynamics simulation is performed in order to understand the structure, dynamics and thermodynamic behavio

The production of Al-alloys is mainly Easy Straight Crop Jean based on electrolytic pure Al alloyed with the necessary other elements, which are added in high purity into the melt pool during smelting processes.This fact is responsible for high costs and emissions during aluminum production.The usage of aluminum scrap in its downstream production p