ASGARD. A simple and automatic GROMACS tool to analyze Molecular Dynamic simulations

One of the most featured techniques to analyze the physical movement of molecules is Molecular Dynamics (MD) simulations. Among the different programs used to perform them, GROMACS is one of the most widely used open-source packages. We present ASGARD, a software to perform analysis of MD protein or protein-ligand complex simulations and to generate the corresponding report via an automated MD workflow. This tool automatically generates a set of analyses after completing the simulation, including reports about overall system stability and system flexibility analysis with RMSD Fluctuation and Distribution calculations. Finally, a dynamic analysis with SASA and DSSP method graphs, and different interaction analyses are performed. In conclusion, ASGARD allows the user to run MD simulation analysis with a single command line instead of using the GROMACS programs individually. Following this, it automatically creates an analysis report which helps to understand the molecular interactions and structural changes.