[gmx-users] PCA and Fast Fourier Transform

Pandya, Akash akash.pandya.15 at ucl.ac.uk
Mon Sep 17 15:18:20 CEST 2018

Hi all,

I have carried out PCA on my MD trajectories. I want to investigate the frequency distribution of my MD trajectory projected on Principle Component modes (PC1, PC2 etc.). I ultimately want these frequencies as function of time using Fourier Transform. Is there any Gromacs utility that can facilitate this?

Many thanks,


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