oh, sorry. So the error is: Fatal error: Topology include file "posre.itp" not found For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors
The command I typed: grompp -f nvt.mdp -c em.gro -p topol.top -o nvt.tpr My topol.top: ;GROMACS toplogy ; ;Include the force field #include "oplsaa.ff/forcefield.itp" ; Include chain topologies #include "topol_1AKI.itp" #ifdef POSRES #include "posre_1AKI.itp" #endif #include "topol_2CDS.itp" #ifdef POSRES #include "posre_2CDS.itp" #endif ;Include water topology #include "spce.itp" ;Include generic ion topology #include "ions.itp" [ system ] Two proteins in water [ molecules ] #mols Protein_1AKI 1 Protein_2CDS 1 SOL 27020 CL- 16 -- View this message in context: http://gromacs.5086.x6.nabble.com/topology-and-coordinate-file-not-matching-after-grompp-tp5010221p5010309.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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
