francesco.oteri at gmail.com
Tue Nov 6 10:25:21 CET 2012
I guess you have to create an index for each peptide and then
extracting covariance matrix on each peptide using the new indexes.
2012/11/6 Tuba Kilinc <tkilinc at gmail.com>
> hi all,
> i would like to apply PCA (principal component analysis) for my peptides
> that i simulated. i do know PCA for one trajectory but what if i have more
> than one peptide ? how can i apply pca for example 10 peptides in a box ?
> typically, i start with a PCA on the simulation with
> g_covar -s protein.pdb -f traj.xtc -v eigenvec.trr
> and i create projections on PCA vectors using g_anaeig
> i have to extract a trajectory for each peptide and concatenate those
> trajectories and i need to make an index group for each peptide in each
> system that i include but i couldnt figure out extract a trajectory for
> each group for each system? Could you help me please ?
> gmx-users mailing list gmx-users at gromacs.org
> * 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-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Cordiali saluti, Dr.Oteri Francesco
More information about the gromacs.org_gmx-users