Hello Gromacs users,
As far as I understand, values listed in the top file override any information pulled from share/gromacs/top. However, ff an atom type (e.g., "opls_100") serves as a references to information contained in the share/gromacs/top directory, is it necessary to include a value for the charge in a itp/top file? It seems that the corresponding entry in ffnonbonded should supply this information. Going further, what is the minimal amount of information necessary in the atoms directive? The gromacs manual includes an example topology for urea. The bonds directive only lists pairs of atom indices. When the function type is not listed, does it default to "1"? Best, Eric -- 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.
