[gmx-users] Structures after Dihedral principle component analysis(dPCA)

Sundari sundi6170 at gmail.com
Thu Dec 28 14:41:57 CET 2017

Dear all
I have plotted the Free Energy Landscapes(2D)  of proteins from First two
components as used by GROMACS,  But after that I am confused how to do
clustering on PCA surface or  I want to know how to calculate the structure
of protein
corresponding to lowest free energy in FELs.
Is there any gromacs tool available to get pdb for lowest energy structure
after PCA calculation? Because as per my knowledge "gmx cluster" works with
RMS deviations.

Please, anyone suggest me something ( any hint or  link) to resolve this

Thank You in advance!

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