Chapter 5.8 sets out the way things are defined in the .itp/.top files. What function the parameters in the ffbonded.itp file follow depends on the forcefield, so it is specified by the FF itself.
Which function is used by those list of parameters provided in the ffbonded.itp, you specify in the .itp/.top when you construct the molecule's topology (Table 5.5) i.e. the ffbonded.itp doesn't specify the function (not with GROMOS FFs anyway), you do that in your molecules topology file. Catch ya, Dr. Dallas Warren Drug Delivery, Disposition and Dynamics Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3052 dallas.war...@monash.edu --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. On Sat, 29 Sep 2018 at 05:45, Rafa Risnik <rris...@gmail.com> wrote: > > Hello all, > > I am trying to add new parameters for a molecule and I have to define > dihedrals because I'll have different values for the same dihedral > depending on the position they are in the molecule. > > My question is, where do I define the type o function for the dihedral that > is defined in the ffbonded.itp? On the ones already there it's only #define > dih_X_X_X_X and the parameters, there's no identification of the function > being used. > > Thanks in advance, > > -- > *Rafael R. Romeiro* > *Ph.D. student - Thermodynamics of biochemical systems* > *Universidade de São Paulo, Escola Politécnica - Departamento de Engenharia > Química* > *GEnBio - Grupo de Engenharia de Bioprocessos (http://sites.usp.br/genbio/ > <http://sites.usp.br/genbio/>)* > *(11) 96867-2703 / 3091-2282* > -- > 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. -- 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.
