yes, but there was only a typing mistake in my earlier email. The error I get still exists when I use the correct itp file:
First made an .itp file of the ion: ion_posre.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 Sincerely, Shima ________________________________ From: Gaurav Goel <gauravgoel...@gmail.com> To: Shima Arasteh <shima_arasteh2...@yahoo.com>; Discussion list for GROMACS users <gmx-users@gromacs.org> Sent: Thursday, August 22, 2013 3:39 PM Subject: Re: [gmx-users] position restraint One quick observation-- you mention the filename as posre_ion.itp, but are using "ion_posre.itp" at #include. -g On Thu, Aug 22, 2013 at 4:24 PM, Shima Arasteh <shima_arasteh2...@yahoo.com> wrote: 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 > -- Gaurav Goel, PhD Assistant ProfessorDepartment of Chemical Engineering Indian Institute of Technology, Delhi Hauz Khas, New Delhi 110016 India -- 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
