On Mon, Jan 26, 2015 at 9:38 AM, mah maz <mahma...@gmail.com> wrote: > Hi Mark, > I want to have X Y Z of each atom for all time step apart from other atoms > so that I can use them as data for programing; like this for instance: > t x1 y1 z1 x2 y2 z2 > 0 2.4 3.5 4.5 5.6 7.9 9.8 > 0.1 5.5 6.7 8.9 > ... > in which 0 and 0.1 are time and the rest are x1 y1 z1 of the 1st atom and > x2 y2 z2 are for the 2nd atom. > Is it possible to get the file in a desired format? >
I don't understand. That is already the format of gmx traj -ox. You can see that in the XVG legend. Re-grouping by atom number is straightforward to do while you read it into whatever you plan to use next. Mark > thank you! > > On Mon, Jan 26, 2015 at 11:54 AM, mah maz <mahma...@gmail.com> wrote: > > > Dear all, > > > > I have extracted a file of coordinates after a simulation with 1000000 > > steps writen every 1000 steps, by "g_traj -s -ox" . The result is a file > in > > which the first column is time and all coordinates are following it. Is > > there a way that I can get coordinates of each time step in a more > > classified way? > > > > Thanks! > > > -- > 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. > -- 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.