Dear Amber users,
I would like to produce a PCA vectors representationsuch as_*Tutorial 22-SECTION 3.*_
Could you explain to me how can I add the energie landscape to the PCA vectorsrepresentation
here is my cpptraj input script:
#########################################
parm prot_OBC.top
trajin 1_replic_traj.trj
reference min.rst
rms reference
matrix covar name matrixdat .CA out covmat-ca.dat
analyze matrix matrixdat out evecs-ca.dat vecs 174
analyze matrix matrixdat name evecs-ca vecs 174
analyze modes fluct out analyzemodesflu.dat name evecs-ca beg 1 end 174
analyze modes displ out analyzemodesdis.dat name evecs-ca beg 1 end 174
projection evecs evecs-ca.dat out pca12-ca beg 1 end 3 .CA
run
###########################################
Thank you four any replies,
Abdennour
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Received on Mon Mar 09 2015 - 02:30:03 PDT
