Adding an integrator for your own work is hard but doable, especially if you don't need it parallelized. Look at the do_update_X routines for examples. It will be harder for 5th/6th order since you probably need values of the forces for times in the past, which are not automatically stored in gromacs -- you'll have to add arrays to store them yourself (which will get rather hard with parallelization).
Adding something that other people could use as a general release -- probably not something you would want to try now. Some plans in the works to make it easier, but it will be a few months at the soonest. Just wondering about adding predictor/corrector integrators. They tend to be quite bad over longer time scales. Is there a particular reason? On Tue, Aug 11, 2015 at 1:24 PM, Eric Smoll <ericsm...@gmail.com> wrote: > Hello GROMACS users, > > I am interested in adding a fifth/sixth order predictor/corrector > integrator to GROMACS. Is this possible? If so, any guidance on which files > need to be updated is much appreciated. > > Best, > Eric > -- > 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.
