Dear all, I am trying to simulate a peptide with engineered residues like Aib (alpha amino-isobutyric acid). I am trying to use OPLS-aa forcefield. Though everything went well initially during topology generation, grompp showed the following error.
ERROR 1 [file topol.top, line 2316]: No default Ryckaert-Bell. types ERROR 2 [file topol.top, line 2317]: No default Ryckaert-Bell. types ERROR 3 [file topol.top, line 2318]: No default Ryckaert-Bell. types ERROR 4 [file topol.top, line 2325]: No default Ryckaert-Bell. types ERROR 5 [file topol.top, line 2326]: No default Ryckaert-Bell. types ERROR 6 [file topol.top, line 2327]: No default Ryckaert-Bell. types The cross-check with topolo.top identified the dihedral CB2-CA-CB1-HB11 is throwing the error. My question is, even though the parameters for Aib are available in OPLS ff, why I am getting this error? Please help me in this regard With regards Venkat -- 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].
