[gmx-users] Energy estimations in the principal components analysis

James Starlight jmsstarlight at gmail.com
Sun Dec 16 12:26:48 CET 2012

Dear Gromacs users!

I wounder to know about possibility of the energy estimations in the
PCA 2D projections ( when trajectory projected onto 2 components).
Sometimes it's intresting to examine probability distribution of the
trajectory projected onto the some principal components ( in what
points of collective space the system on the MD trajectory spend most
time ).  Does it possible to obtain such energy value on the
trajectory projected onto 2 principal components?


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