Vitaly saw this problem while running gromacs/mopac interface about 4 years ago... The impression was that the problem is related to incorrectly computed forces.
I would file a bug report. Dr. Vitaly V. Chaban On Fri, Jul 5, 2013 at 2:43 PM, Sergey <gandalfg...@yandex.ru> wrote: > Possibly, can :) > I will have to run shell MD in NAMD, though it will be slower a bit. > Seemingly, only Vitaly see my problem :). > > > 05.07.2013, 16:31, "Dr. Vitaly Chaban" <vvcha...@gmail.com>: > > The was a bug report on this error a few years ago, > > http://redmine.gromacs.org/issues/332 > > > > Can your problem correlate with that discussion, perhaps? > > > > Dr. Vitaly V. Chaban > > > > On Fri, Jul 5, 2013 at 1:58 PM, Sergey <gandalfg...@yandex.ru> wrote: > > > >> In case of MD run. Minimization procedure was successful. > >> > >> 05.07.2013, 14:48, "Dr. Vitaly Chaban" <vvcha...@gmail.com>: > >>> In which case can the determinant not be computed? > >>> > >>> Dr. Vitaly V. Chaban > >>> > >>> On Thu, Jul 4, 2013 at 10:53 AM, Sergey <gandalfg...@yandex.ru> > wrote: > >>>> Dear users, > >>>> > >>>> I'm trying to run MD with SWM4-DP model (data from > >>>> http://virtualchemistry.org), but I always have error: > >>>> "Can not invert matrix, determinant =". > >>>> > >>>> I did energy minimization etc. but it don't help... > >>>> > >>>> May be someone have complete stuff of files for > >>>> shell MD, including .mdp file ? > >>>> > >>>> Sergey > >>>> -- > >>>> 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 > >> -- > >> "Подлость не позволяет летать. Это общий закон птиц" Кар-Карон > > > > -- > > 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 > > -- > "Подлость не позволяет летать. Это общий закон птиц" Кар-Карон > -- 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