The coordinates and velocities that are printed (and that are used to calculate the properties like energy, virial, etc) are always consistent with the constraints. The exact order of how things are done often depends on the integrator. For example, velocity scaling can be done before or after constraints, because there are no velocities parallel to the bond vector, so after velocity scaling, the constraints are still obeyed.
On Wed, Feb 6, 2013 at 5:28 PM, Bao Kai <paeanb...@gmail.com> wrote: > Dear Gromacs Team, > > I have a small question related to the scheme of the MD in Gromacs. > > When are the temperature and pressure constrains are enforced, before > the update of the velocity and position or after? > > Thank you very much. > > Best Regards, > Kai > -- > 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
