[gmx-users] Free Energy Landscape- PCA

Romero, Raquel raquel.romero.12 at ucl.ac.uk
Mon Dec 12 15:52:43 CET 2016

Hi everyone,

I have a number of trajectories over which I have conducted PCA using Gromacs. I have also generated a Free Energy Landscape using g_sham when the trajectory is projected along the PCs. I would like to know how I can extract the coordinates of those states of minimum energy shown in the FEL.

Thanks in advance,


Raquel Romero
Department of Pharmaceutical and Biological Chemistry
UCL School of Pharmacy, University College London
29/39 Brunswick Square

T: 0207 753 5972
E: raquel.romero.12 at ucl.ac.uk

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