Simplify your condition gradually and find out which bit is wrong! Mark
On Wed, Aug 21, 2013 at 4:13 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 > * 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 -- 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
