Hi, In addition to Mark's comments:
> ; Include chain topologies > #include "rr1_A.itp" > #include "rr1_B.itp" > > ; Include position restrain protein > #ifdef POSRES_PROTEIN > #include "rr1_A_pr.itp" > #include "rr1_B_pr.itp" > #endif > This is rubbish. Position restraints are defined as part of molecule types. You can't include them outside the scope of a [ molecule_type ] block. You'll get the 'invalid order of directives' error for that. You have to include the position restraint include files in the respective molecule definition include files. Understanding how topologies and coordinates are put together is vital when doing anything already slightly out of the ordinary. Cheers, Tsjerk -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.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
