On Tue, 27 Sep 2016 11:08:45 +0100 Rui Neves <rppne...@gmail.com> wrote:
> However, what I would like to know is: > At the beggining of the topology I call for all the bonded terms > ('#include ffbonded.itp), and then in the [ atoms ] section, I > specify the massB, typeB and chargeB for the B-state. Do I have to > explicitly write the parameters for the B-state of the [ bonds ], > [ angles ] and [ dihedrals ] section, or are they read from the > ffbonded.itp file, since I have defined the typeB for the atoms in > the B-state? If you wish to have the same parameters (for non-changing bonded terms) there is not need to fill in the B state. However, if the bonded parameters change, your topology file will necessarily have to reflect this and you need to change the B state accordingly. Grompp doesn't make any assumption as to what you want esp. in the case of disappearing/appearing atoms (where the typically approach is to take the parameters from the other state i.e. the one where the bonded term exists). For torsions Gromacs would require a term-by-term matching (same periodicities). Cheers, Hannes. -- 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.