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" <[email protected]>: > 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 <[email protected]> wrote: > >> In case of MD run. Minimization procedure was successful. >> >> 05.07.2013, 14:48, "Dr. Vitaly Chaban" <[email protected]>: >>> In which case can the determinant not be computed? >>> >>> Dr. Vitaly V. Chaban >>> >>> On Thu, Jul 4, 2013 at 10:53 AM, Sergey <[email protected]> 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 [email protected] >>>> 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 [email protected]. >>>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >>> -- >>> gmx-users mailing list [email protected] >>> 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 [email protected]. >>> * 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 [email protected] > 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 [email protected]. > * 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 [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
