HeroMDAnalysis: An Automagical Tool for GROMACS-Based Molecular Dynamics Simulation Analysis

• DOI: 10.4155/fmc-2020-0191
• Publication Date: 2021-01-26T12:23:36Z
• Authors: Ravi Rawat; Kamal Kant; Anoop Kumar; Kajal Bhati; Saurabh M. Verma
• Keywords: Dynamics

Background & objective: Molecular dynamics simulations (MDS) using GROMACS are among the commonly used computational experiments in area of molecular biology and drug discovery. This article presents a project called HeroMDAnalysis, an automagical tool to analyze GROMACS-based MDS trajectories generate plots as high-quality images for various parameters. Materials methods: The was built bash shell programming, graphical user interface Zenity engine. Results conclusion: offers simple, semiautomated, relatively fast framework what previously complex, manual, time-consuming error-prone task, presenting useful method biochemists synthetic chemists with no prior experience command line interface.