Dear all, I am confused: I have my pdb file as well as the itp file produced by ATB. I want to convert these into top and gro files but the molecule is not recognised by the forcefield when I do the following:
pdb2gmx -f input.pdb -o output.gro -i topology.itp I have looked through tutorials and on the mailing list, but mostly the workaround is to #include the itp file into an existing top file - which i do not have because i only have a heteromolecule, and no protein... Many thanks for any suggestions. Anna -- 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 gmx-users-requ...@gromacs.org.
