On Tue, Feb 6, 2018 at 5:11 AM, edesantis <edesan...@roma2.infn.it> wrote:
> Dear gromacs users, > > I am a PhD student in biophysics, > I am trying to preform principal component analysis on my simulations with > the aim to understand if there are present correlated motions during the > dynamics. > > I an not expert of this kind of analysis, > I was studying different tutorials and I saw that it is common to filter > the trajectory to show only the motion along some eigenvectors (gmx anaig > -filt -first -last) > > I didn't understand what is the mathematical operation behind this > operation > > any of you can help me? > Emiliano, There is a paragraph in the GROMACS reference manual which cites a paper which uses this method. I suggest starting with that paper and looking at the background there and the references it cites as well. -- James "Wes" Barnett Postdoctoral Research Scientist Department of Chemical Engineering Kumar Research Group <http://www.columbia.edu/cu/kumargroup/> Columbia University w.barn...@columbia.edu http://wbarnett.us -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.