Hi Atila, > ; Include chain topologies > #include "complex_Protein_chain_A.itp" > #include "complex_DNA_chain_B.itp" > > ; Include Position restraint file > #ifdef POSRES > #include "posre_Protein_chain_A.itp" > > ; Include Position restraint file > #ifdef POSRES > #include "posre_Protein_chain_B.itp"
Aside from the missing #ifdefs that Mark mentioned, this is also plainly wrong. The position restraints are part of the molecule definition, so now both sets of restraints are made part of the last moleculetype, which is the DNA chain. You'll have to have ; Include chain topologies #include "complex_Protein_chain_A.itp" #ifdef POSRES #include "posre_Protein_chain_A.itp" #endif #include "complex_DNA_chain_B.itp" #ifdef POSRES #include "posre_Protein_chain_B.itp" #endif I note that the position restraints for chain B are called protein too... Cheers, Tsjerk -- Tsjerk A. Wassenaar, Ph.D. post-doctoral researcher Molecular Dynamics Group * Groningen Institute for Biomolecular Research and Biotechnology * Zernike Institute for Advanced Materials University of Groningen The Netherlands -- 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
