Dear gromacs users, My system contains protein and ligand. I get conf.gro and topol.top for protein using pdb2gmx. I used antechamber and acpype for my ligand. I get 2 files: lig.top and lig.gro.
Since it should be just 1 topology file, I modified lig.top as lig.itp and included it in topolo.top file. Unfortunately, I encountered with following error: Fatal error: Syntax error - File lig.itp, line 3 Last line read: '[ atomtypes ]' Invalid order for directive atomtypes Please find the lig.top and lig.itp and topol.top files in following links: https://www.dropbox.com/s/spd1a1wtzygzehr/lig.top?dl=0 https://www.dropbox.com/s/tmwyc6lpa3c7r08/lig.itp?dl=0 https://www.dropbox.com/s/3gafybenvzes1vf/topol.top?dl=0 How to modify lig.itp file to resolve this problem? Best, Atila -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
