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Molecular Modeling
How to Do Principal Component Analysis (PCA) on a GROMACS Trajectory: Essential Dynamics for Beginners
Run PCA on a GROMACS trajectory with gmx covar and gmx anaeig to extract the dominant collective motions. Start building thesis-grade figures…
DA
Dr. Abdul Rajjak Shaikh
·
11 min read
July 2, 2026
Updated
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