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
