I don't go beyond 2 fs with either all- bonds or h-bonds. Things like kinetic energy start being subtly off.
H-bonds has less chance of failing with large numbers of constraints- less iteration required, especially if bond system cross parallelization boundaries. If your molecules are < 10 atoms, it probably doesn't matter either way. Sent from my iPhone On Aug 15, 2013, at 9:11, "Barnett, James W." <jbarn...@tulane.edu> wrote: > Searching through this mailing list it seems like some have stated that > with a 2 fs timestep (dt=0.002), constraints=h-bonds is fine in general. > > The questions I have are: > > 1) What are some personal opinions on when it is ok to switch to h-bonds > from all-bonds for LINCS constraints? Is 2 fs and h-bonds a general > practice? > > 2) Also, if typically 2 fs and h-bonds are ok, what time-step do users > (or you personally) generally go to with all-bonds? > > I am speaking generally here of course. Thanks for your responses. > > -- > Wes Barnett | jbarn...@tulane.edu > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
