Dear all gmx users
I would like to calculate pc loadings for various integrated factors in the form of following sample table: Integrated factorsPC1PC2PC3 PC4PC5PC6PC7PC8 PC9PC10Total nonpolar surface area0.60 -0.07-0.76-0.11-0.060.11 0.05-0.160.06-0.02Chain exposed area 0.92 -0.14-0.050.12 0.230.200.09-0.07-0.03 0.08Chain buried area0.74-0.30-0.41 0.120.240.260.05 0.03-0.060.21Chain unpolar exposed area 0.71-0.08-0.630.02 0.03 0.280.00-0.060.08-0.03 Chain unpolar buried area0.69-0.23-0.580.06 0.12 0.17-0.100.20-0.16 -0.01Main chain B factor0.120.77-0.06 0.62-0.01-0.01-0.080.01 0.050.04Side chain B factor0.07 0.74-0.050.66-0.01 0.01-0.030.000.100.01Whole chain B factor 0.090.75-0.050.64 -0.010.00-0.050.010.08 0.02Average number of cavities-0.02 -0.43 0.72-0.090.340.10-0.19 0.170.310.09Average volume of cavity -0.040.14 0.63-0.47-0.48 0.350.020.11-0.010.06 Content of Helix 0.870.090.00-0.41 0.17 -0.10-0.09-0.12 0.130.00and so on.. Please suggest me the way to proceed. I have done cartesian principal component analysis using g_covar -f *.xtc -s *.tpr and using g_anaeig This way I could get principal components. But then how to dissect each pc in terms of above integrated factors? Any help is appreciated. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists