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How to Analyze a GROMACS Trajectory in Python with MDAnalysis: A Step-by-Step Guide for Beginners

17

Aug

Load a GROMACS .tpr and .xtc into MDAnalysis, reproduce RMSD and RMSF in Python, and write the per-frame analysis no gmx tool gives you.

Posted in: Molecular Modeling ,

Tags: GROMACS , MDAnalysis , Molecular Dynamics , Python for Biology , Trajectory Analysis ,

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STEM Skills Lab is a team of scientific experts from diverse backgrounds who have more than a decade of experience in Sequence Bioinformatics, Structural Bioinformatics, Drug Discovery and Designing, Multiscale Modeling of Bio (Chemical) processes, and Modeling of High energy Materials using advanced computational techniques.