yeah I know its simple, but only concern I have is that, the index of atom/residue in two files may not be in agreement, so I have to change/shift index of atoms in one of the file.
but anyway I guess I will have to do it manually.... thanks sikandar On Thu, May 13, 2010 at 10:02 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > Sikandar Mashayak wrote: > >> I need to do water channel simulations... I have two gro files with >> me...one for wall atoms and one for water atoms...assuming the co-ordinates >> of atoms are appropriate, I just need to rename the indices of each atom >> appropriately and append one file to another....I plan to do it by >> hand...but it will be great if there is an automatic way of doing it in >> gromacs? >> >> > This is a simple task that can be done with the Unix 'cat' command. Thus > there is no Gromacs tool that reproduces this function. A few seconds with > a text editor after concatenation to remove unnecessary title lines and box > vectors and you're done, assuming (as you've said) that all the coordinates > are appropriately defined. The whole process probably takes less typing > than sending this email :) > > -Justin > > thanks >> sikandar >> >> > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > 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/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/mailing_lists/users.php >
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