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

[James Starlight]

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?

James