On Tue, Jan 22, 2013 at 4:56 PM, Andrey Frolov <andrey.i.fro...@mail.ru>wrote:
> > 3) However, it is still not clear to me why for the wrong coulombtype setup > : > - Nose-Hoover with 1 chain + leap-frog ("md") integrator gives desired > average T, > - Nose-Hoover with 1 or 10 chain(s) + velocity Verlet ("md-vv") integrator > does NOT give desired average T ? > Unfortunately, md-vv has not been very well tested in a range of integration contexts (e.g. in 4.5.5 and earlier it is broken with v-rescale thermostat). If you have a .tpr that shows problems with 4.5.5 or 4.6, then we want to have a look at it urgently. Please file an issue here http://redmine.gromacs.org/ and attach a .tpr for us (preferably with a sound electrostatics setup, but if you only get the problem with the unsound setup, that may illustrate a real problem for us). Mark -- 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