pca.in
parm models/stp10_1632_rec1_71f3e_0.pdb
trajin models/stp10_1632_rec1_71f3e_?.pdb
trajin models/stp10_1632_rec1_71f3e_??.pdb
trajin models/stp10_3264_rec1_71f3e_?.pdb
trajin models/stp10_3264_rec1_71f3e_??.pdb
trajin models/stp10_64128_rec1_71f3e_?.pdb
trajin models/stp10_64128_rec1_71f3e_??.pdb
trajin models/stp10_128256_rec1_71f3e_?.pdb
trajin models/stp10_128256_rec1_71f3e_??.pdb
trajin models/stp10_256512_rec1_71f3e_?.pdb
trajin models/stp10_256512_rec1_71f3e_??.pdb
trajin models/stp10_5121024_rec1_71f3e_?.pdb
trajin models/stp10_5121024_rec1_71f3e_??.pdb
trajin models/stp10_5125120_rec1_71f3e_?.pdb
trajin models/stp10_5125120_rec1_71f3e_??.pdb
autoimage
rms :21-52,82-222,282-373,384-415,423-472@CA
strip !:21-52,82-222,282-373,384-415,423-472@CA
average crdset trjavg
average average.pdb pdb
createcrd CRD1
run
crdaction CRD1 rms ref trjavg
crdaction CRD1 matrix covar name matcov @CA
runanalysis diagmatrix matcov out evecs.dat vecs 347 name myEvecs
runanalysis modes eigenval name myEvecs out %eigenvec.dat
crdaction CRD1 projection PCS modes myEvecs out project.dat beg 1 end 3 @CA
hist PCS:1 bins 1000 out hist.agr norm name PC-1
hist PCS:2 bins 1000 out hist.agr norm name PC-2
hist PCS:3 bins 1000 out hist.agr norm name PC-3
run