On 12/12/16 9:30 AM, Romero, Raquel wrote:
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.

You'll need to find the corresponding frames by matching the eigenvalues from the time series. Then you can dump out those frames using trjconv -dump.


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...@ucl.ac.uk


Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalem...@outerbanks.umaryland.edu | (410) 706-7441

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