Dear Andre Thank you very much for your quick response. I am very new for this type of analysis, and I would like to ask further. I am sorry for that. Is there any good software? If you have any experience, please suggest me some useful software for the time series correlation and the Fourier transformation.
Best regards, Mijiddorj Should be doable using any standard spreadsheet: > > (1) save the bond lengths along the simulation for the bond of interest > > (2) compute the time correlation function for these bond lengths (the > autocorrelation function for this time series) > > (3) compute the Fourier transform of the time correlation function > > Andre > > On Wed, Jan 8, 2020 at 11:37 AM Mijiddorj B <b.mijidd...@gmail.com> wrote: > > > Dear gmx users, > > > > Hello, I would like to ask vibrational spectra of amide of specific > > amino acids. Is it possible to analyze from classic MD calculations of > > gromacs? > > Or > > > > Is there any software that is compatible with gmx trajectories to > > calculate the spectra? > > > > Best regards, > > > > Mijiddorj > > -- > > 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. > > > > > -- > _____________ > > Prof. Dr. Andr? Farias de Moura > Department of Chemistry > Federal University of S?o Carlos > S?o Carlos - Brazil > phone: +55-16-3351-8090 > > > ------------------------------ > > > -- 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.
