[gmx-users] Questions Regarding principal components analysis

Apramita Chand apramita.chand at gmail.com
Tue Feb 7 10:43:09 CET 2017

Dear All,
I have some questions regarding principal components analysis:

1) Is free energy calculations necessary for principal components analysis?
I have performed usual MD simulations for my system of a small peptide in
solution. If free energy calculations are necessay , I will have to redo
all the simulations??

2) The simulations are 15-20ns long. Is this sufficient to do PCA?Or is it
just for longer trajectories?


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