If that is really your selection, you are trying to select atoms that have both name T3P and O, which is clearly impossible, so nothing gets selected.
Best regards, Teemu On Aug 21, 2013 5:13 PM, "Albert" <mailmd2...@gmail.com> wrote: > Hello: > > I am trying to calculate the number of water molecules within 3 A of a > resid 51, and here is my command: > > g_select -f md.xtc -s input.pdb -os water.xvg -sf selection.dat > > here is my selection.dat: > > waterO = name "T3P" and name O; > close = waterO and within 0.3 of resnr 51; > close > > the command run without errors, but I noticed that the number of water > molecules in the output file are all 0. When I visualize each frame, I > observe a lot of water molecules within the defined region. > > Does anybody have any idea what's the problem? > > thx > > Albert > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > * Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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<http://www.gromacs.org/Support/Mailing_Lists> > -- 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
