Dear gromacs users, I want to run a protein ligand MD in Gromacs 4.6 using CHARMM forcefield. My system consists of 2 non-covalently bound ligands (FAD and NADPH) in the active site. I generated the topology files (*.itp) of ligands using SWISSPARAM. Before running the energy minimization, I added the *.itp file for both ligands in topol.top file as mentioned in the gromacs tutorial.
#include "charmm27.ff/forcefield.itp" #include "FAD.itp" #include "NDP.itp" But while running GROMPP I am getting this error, Syntax error - File NDP.itp, line 7 Last line read: '[ atomtypes ] ' Invalid order for directive atomtypes It just accepts the first *.itp mentioned in the topol.top, be it FAD.itp or NDP.itp and shows this error for the file mentioned next. I would like to know the correct way to mention *.itp in topol.top, if we have more than 1 ligand. Thank you -- 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
