Hello Gromacs users, I am the beginner in Gromacs. I want to simulate ionomer in water. I could not find a pdb file for my case, and I tried to draw the ionomer in Avogadro software and generated the pdb file. However, gmx cannot find my residue names. I added my residue name to residuetypes.dat and added the residue in aminoacids.rtp in gromos. I does not work and it cannot find my new residue. What should I do?
I also have some question regarding the .rtp file. Do you I need to include [ bonds] , [angles], [dihedrals] as well? How can I find charge and charge groups in the [ atoms] section. Thanks 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
