Yes, But the part in which the ions are introduced is #include "./charmm36-modified.ff/ions.itp" , Is this not the right place to write the posre_ion lines? As I see it is in agreement with "Atom index n in position_restraints out of bounds" link. So what would be the solution? I don't see any itp file generated by pdb2gmx, for the ions such as chain A and other moleculetypes ?
Would you give me a hint and help me with it please? Sincerely, Shima ---------- Forwarded message ---------- From: Shima Arasteh <shima_arasteh2...@yahoo.com> Date: Thu, 22 Aug 2013 03:54:07 -0700 (PDT) Subject: [gmx-users] position restraint To: Discussion list for GROMACS users <gmx-users@gromacs.org> Hi, I want to put position restraint on an ion , First made an .itp file of the ion: posre_ion.itp Then added these line to top file: #include "./charmm36-modified.ff/ions.itp" #ifdef POSRES_ION #include "ion_posre.itp" #endif And added the line to mdp file define = -DPOSRES_ION But the grompp failed because it gives me the fatal error that the include line is not in the correct position. Would you please let me know if the inclusion of posre_ion.itp is not as I did? What's the problem? Thanks in advance for your suggesions. Sincerely, Shima -- 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
