hi everyone.. i would like to know how to do pcacovar & pca analysis in
ptraj... i have 50 trajectories & i want to do pca analysis for 50
trajectories is it possible?
i have given this command:
*
trajin equil1-10.binpos
Rms first :1-10.CA
Matrix covar name pcacovar :1-10.CA out pcacovar50.mat
Analyze matrix pcacovar out eigenvec50.dat name eigenvect vecs 30*
can antone explain me the output of eigenvec50.dat...
this is the output
Eigenvector file: COVAR
30 30
12.62035 10.44551 -4.77637 14.16098 10.32630 -2.96888
14.89538
9.51543 -0.44673 15.93891 9.38684 1.51571 18.36141
9.03630
2.32880 19.61871 10.26398 1.14491 20.71979 11.73750
0.90121
22.55505 13.09436 0.37420 23.92901 14.61094 -0.59588
25.07741
16.12185 -1.58497
****
1 25.57554
0.45514 0.37183 -0.02212 0.24168 0.19123 0.00321
0.10210
0.05772 -0.02836 -0.04264 -0.18278 -0.02934 -0.08493
-0.15380
0.12607 -0.05117 -0.00949 0.25810 0.06521 -0.11314
0.19507
-0.06103 -0.07416 -0.04850 -0.25119 -0.01677 -0.14058
-0.37317
-0.07064 -0.31355
****
2 9.92958
0.04260 -0.17049 -0.02116 0.01029 -0.09951 -0.03525
-0.00369
0.15479 -0.00833 -0.08038 0.20685 -0.06023 -0.17940
0.26479
0.15119 0.04087 -0.07377 0.28943 0.27495 -0.40766
-0.13548
0.06115 -0.22652 -0.42679 -0.11309 0.12299 -0.04061
-0.05330
0.22854 0.28722
****
3 8.46064
-0.11935 -0.07672 0.22518 -0.14419 -0.01258 0.12018
0.03009
-0.02638 -0.05194 0.17802 -0.19480 -0.33412 0.00043
0.25586
-0.43586 -0.11648 0.41353 0.09885 0.15358 -0.04077
0.34012
0.19705 -0.21330 0.06021 -0.03644 -0.08321 -0.02098
-0.14271
-0.02164 -0.00164
****
4 5.71526
-0.26111 0.02837 -0.17174 0.00197 -0.04407 -0.18045
0.27345
-0.04639 -0.06558 0.19033 0.29620 0.20764 0.29022
0.20536
0.18860 0.20941 0.13407 -0.08328 -0.01282 0.03759
-0.03732
-0.03400 -0.18255 0.09929 -0.23190 -0.29502 0.02185
-0.42555
-0.13356 0.02100
****
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Received on Fri Apr 13 2012 - 04:30:05 PDT
