Dear community,
I am trying to set parameters for a molecule that doesn't exist in gromacs "library". I have found all the required data from the literature, apart from bond force constant (Kb). There seems to be a way to overcome this but using constraints on all the bonds using the Settle algorithm. My problem is that even by looking through the manual I haven't found a way to implement it. I believe I do know that it has to be used in the .mdp file but I don't know how. So far I have tried adding these two lines in the .mdp file: constraints=all-bonds constraint-algorithm=settle But it doesn't seem to do the trick, it still prints out the same error! -- 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.
