Hi Ricardo, Unfortunately that is not possible. What you can do is rearrange the water in the structure and use two water moleculetypes, one with and one without position restraints. It might be nice to have something like global_position_restraints, added under [ system ], but that needs to be implemented first.
Cheers, Tsjerk On Nov 30, 2011 6:03 PM, "Ricardo O. S. Soares" <ross_...@yahoo.com.br> wrote: Hello dear GMX Users, Through scripting, I have an itp-like file to restrain all atoms that are NOT within a 30 angstroms radius from the center (a trimmer + water + ions). This selection includes both protein and solvent atoms, which may be a problem when assigning this selection to the TOP file. Is there a way to include this whole selection into the top file directly? Where/how could that be? I've searched for solutions for a while, with no avail. Thanks, **** --- Ricardo O. S. Soares , PhD Student. Group of Biological Physics - Department of Physics & Chemistry Faculty of Pharmaceutical Sciences at Ribeirão Preto - University of São Paulo. -- 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
