[gmx-users] shell MD

[Dr. Vitaly Chaban]

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 <gandalfgray at 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" <vvchaban at 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 <gandalfgray at yandex.ru> wrote:
> >
> >>  In case of MD run. Minimization procedure was successful.
> >>
> >>  05.07.2013, 14:48, "Dr. Vitaly Chaban" <vvchaban at 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 <gandalfgray at 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
> >>>>   --
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