I'd imagine using constraint type 2 between suitable virtual sites would be a much better approach. Not sure it actually works, though!
Mark On Tue, Jan 14, 2014 at 8:01 PM, Yuan Hu <neofl...@gmail.com> wrote: > Dear Gromacs user/developer, > > > I want to modify the Shake program in gromacs 4.x to constrain the > reaction coordinate to a fixed value, and then get the corresponding > constrain force applied. > > > Does anyone could help me about which file i need modify, and how to > modify it? > Any help will be appreciated. Thanks. > > > yours sincerely, > > Hu > > -- > 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.
