Dear Gromacs Users I am new to this mailing list. I am trying to include a small molecule into lipid bilayer patch which already have another protein molecule. When I google it then I found a method in the Swissparam website. But, there it is mentioned how to do that with Charm27 forcefield, and how to generate the topology file with Charm27 forcefield. But, my idea is to do this with gromos45a3 forecfield. However I have tried the method with charm27 forcefield, I have edited the atomtype.itp and aminoacids.rtp files in the root folder. But, when I tried to proceed for SD step with grompp then one error message is showing which is "Fatal Error: Syntax error - File Ligand.itp, line 7, Last line read : '[ atomtypes]' Invalid order for directive atomtypes.
My input file order in the topology file is ;include forcefield paramaeters #include "chram27/forecefield.itp" #include "popc.itp" #include "ligand.itp" ..... .... .... [molecules] ;compound #mols Protein_chain_A 1 POPC 276 ligand 1 SOL 8748 Kindly have a look, and if possible let me know how to proceed with gromos45a3 forcefield. -- With Regards Monoj Mon Kalita Institute of Biophotonics<http://www.ym.edu.tw/biophotonics/eng_version/home.htm> Fischer's Lab <http://www.ym.edu.tw/%7Ewfischer/group_mon.htm> National Yang-Ming University<http://nymu-e.web.ym.edu.tw/front/bin/home.phtml> Taipei, Taiwan mon.123c...@gmail.com +886-978014883 -- 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
