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 Professor Department 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
